Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical

N-Butanol

1-Butanol

CAS 71-36-3 EC 200-751-6 C4H10O Alcohol CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product Namen-Butanol
Other Names1-Butanol
CAS No.71-36-3
EINECS No.200-751-6
MFC4H10O
Molecular weight74.12
Purity99.50%
AppearanceColorless liquid with alcoholic odor
Density0.810 g/mL at 25 °C (lit.)
Melting point-89.8 °C (lit.)
Boiling point117.7 °C (lit)
Flashing point35 °C (closed cup)/°F

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS05 — Corrosive GHS pictogram GHS07 — Irritant / harmful

Danger

Harmonised classification (EU) — ECHA Annex VI (harmonised, ATP 23; 2026-07-07)

  • H226 Flammable liquid and vapour
  • H302 Harmful if swallowed
  • H335 May cause respiratory irritation
  • H336 May cause drowsiness or dizziness
  • H315 Causes skin irritation
  • H318 Causes serious eye damage
Precautionary statements (2)
  • P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking
  • P264 Wash thoroughly after handling

European Chemicals Agency. "butan-1-ol; n-butanol, Index No. 603-004-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Packaging and shipping

Drum225 kg
IBC Drum1000kg
ISO tank (20ft)18–20 m³
ISO tank (40ft)36–40 m³
N-Butanol
N-Butanol
N-Butanol
N-Butanol

n-Butanol, also known as 1-butanol, is a colorless, flammable liquid with a characteristic mild alcoholic odor. It has the molecular formula C₄H₁₀O, and is slightly soluble in water while miscible with most organic solvents, such as ethanol, ether, ketones and hydrocarbons. It features good volatility, high solvency and stable chemical properties, making it a widely used industrial solvent and important chemical intermediate.

It is mainly applied in coatings, inks and adhesives as a primary solvent, which improves leveling, film formation and adhesion of products. It is also a key raw material for synthesizing butyl acetate, plasticizers, resins and surfactants. In addition, n-butanol is used in organic synthesis, pharmaceutical manufacturing, cleaning agents and cosmetic formulations.

As a flammable liquid, n-butanol should be stored in a cool, well-ventilated area, away from heat, open flames and strong oxidants. Operators should wear protective gear to avoid skin and eye irritation. With stable quality and high purity, it is widely used in many industrial fields and supports efficient and stable production for downstream customers.

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guaranteen-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guaranteen-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Product Description

n-Butanol, also known as 1-Butanol, is a clear, colorless liquid with a characteristic mild alcohol odor. It is a primary aliphatic alcohol with the chemical formula C4H10O, boasting excellent solubility in organic solvents and partial miscibility with water. 

Our n-Butanol is produced through high-purity synthesis processes, ensuring a purity level of ≥99.5%, with low moisture and impurity content to meet industrial-grade and high-end application standards.

 It features stable chemical properties, low volatility, and good reactivity, making it a versatile raw material in various industries. The product is packaged in 200L sealed steel drums and 1000L IBC tanks, 

with anti-leakage and moisture-proof designs to guarantee product quality during storage and transportation, complying with international chemical packaging safety standards.

n-Butanol is widely applied as a key organic synthesis raw material and solvent. In the chemical industry, it is mainly used to produce butyl acrylate, butyl acetate, and plasticizers, which are essential for coatings,

 adhesives, and synthetic rubber production. It serves as an excellent solvent in the paint and ink industry, effectively dissolving resins and pigments to improve product performance. Additionally, it is used in the manufacturing of pharmaceuticals,

 perfumes, and surfactants, acting as an extraction agent and reaction intermediate. In the petroleum industry, it functions as a gasoline additive and oil extraction assistant.

 Its stable performance and high purity enable it to adapt to diverse industrial production processes, providing reliable support for the efficient operation of downstream manufacturing.

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Delivery&Payment method

n-Butanol Multi-functional Solution | Covers multiple industries such as coatings, solvents, organic synthesis, and fuel additives | Customizable specifications, stable supply chain guarantee

Frequently asked

In what packaging is n-Butanol shipped?

Standard formats are Drum (225 kg), IBC Drum (1000kg), ISO tank (20ft) (18–20 m³), ISO tank (40ft) (36–40 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for n-Butanol?

Yes, on request. Safety data sheets are issued per grade and destination market; state the country of import in your inquiry.

What purity do you supply?

The standard grade is 99.50%. Tighter specifications are confirmed against the production batch before shipment.

Technical reading on N-Butanol

Related products

🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D 1-Butanol, CAS 71-36-3, formule brute C4H10O, masse molaire 74.12 g/mol

Données transcrites à partir de registres réglementaires et de la littérature spécialisée, avec indication de la source et de l'édition. Elles ne remplacent pas la fiche de données de sécurité du fournisseur. Les champs sans source enregistrée sont signalés comme tels.

📊 Données physicochimiques — CAS 71-36-3MolGod_PROPHUB_MAIN
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C4H10O
MW : 74.12 g/mol
CAS : 71-36-3

Propriétés détaillées

A supplement to the „Physicochemical properties (database)” table below — repeated values are shown only once.

Propriété Valeur Unité Conditions Source
Indice de réfraction (nD) 1.3993[1][2] 20 °C, D-line Yaws Handbook 2nd ed. (2014)
🔬 Propriétés avancées

Identifiants chimiques

SMILES: CCCCO

Sources de données : Yaws Handbook 2nd ed. (2014)

Dernière mise à jour : non confirmée

📚 Références scientifiques (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Indice de réfraction (nD)
  2. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Indice de réfraction (nD)
Aperçu chimique: 1-ButanolMolGod_OVERVIEW_1
Formule bruteC4H10O[1]
Masse moléculaire74.12 g/mol[1]
Point de fusion-89.3 °C[1][2][3]
Point d'ébullition117.7 °C (760 mmHg)[1][2][3]
Densité0.8095 g/cm³[1][3]
LogP (lipophilie)0.88[1]
pKa16.1
Nom IUPACbutan-1-ol[1]
SMILESCCCCO[1]
InChIKeyLRHPLDYGYMQRHN-UHFFFAOYSA-N[1]

Synonymes: 1-butanol · Butan-1-ol · n-butanol · 71-36-3 · Butyl alcohol

Sources de données : PubChem (NLM/NIH), Yaws Handbook 2nd ed. (2014)
Dernière mise à jour : 2026-09-21

📚 Références scientifiques (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Formule brute · Masse moléculaire · Point de fusion · Point d'ébullition · Densité · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Point de fusion · Point d'ébullition
  3. Yaws, C.L. Thermophysical Properties of Chemicals and Hydrocarbons. 2nd ed. Amsterdam: Elsevier (Gulf Professional Publishing), 2014. dotyczy: Point de fusion · Point d'ébullition · Densité

RECHERCHE SCIENTIFIQUE

[1]CrossRef2026
Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtu
[2]Europe PMC2024
(2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
[3]Europe PMC2021
(2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
[4]Europe PMC2019
et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
[5]Europe PMC2019
et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth
[6]Europe PMC2018
(2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
[7]CrossRef2017
Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-4921
[8]Europe PMC2014
(2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.
📚 Références scientifiques (Chicago Author-Date) 15 refs · 3 baz

MOLECULE Bibliographie par CAS (en direct depuis 13+ bases de données)

Sources : db:crossref (4) · db:Europe PMC (10) · db:arxiv (1)

  1. db:crossref Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtures: Experimental Data and Modeling". Journal of Chemical & Engineering Data. https://doi.org/10.1021/acs.jced.6c00041
  2. db:Europe PMC (2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
  3. db:Europe PMC (2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
  4. db:arxiv Baliram Lone, Prakash Khirade, Suresh Mehrotra. (2020). "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study". arXiv (2004.10125v1).
  5. db:Europe PMC et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
  6. db:Europe PMC et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth-yl]cyclo-butan-1-ol.". https://doi.org/10.1107/s2056989019004432
  7. db:Europe PMC (2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
  8. db:crossref Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_1240
  9. db:Europe PMC (2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.025
  10. db:Europe PMC et al.. (2011). "4-(4-{[(2-Phenyl-quinazolin-4-yl)-oxy]methyl}-1H-1,2,3-triazol-1-yl)butan-1-ol hemihydrate.". https://doi.org/10.1107/s1600536811027280
  11. db:Europe PMC (2009). "rac-(S)-2-(1H-Imidazol-1-yl)-3-methyl-butan-1-ol.". https://doi.org/10.1107/s1600536809004565
  12. db:crossref Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al.. (1996). "Excess Molar Enthalpies of Ternary Systems Butan-1-ol or Butan-2-ol + Aniline + Propanone and of Binary Systems Butan-1-ol or Butan-2-ol + Propanone at the Temperature 298.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960013l
  13. db:Europe PMC (1992). "Determination of nickel in biological materials after microwave dissolution using inductively coupled plasma atomic emission spectrometry with prior extraction into butan-1-ol.". https://doi.org/10.1039/an9921701157
  14. db:crossref Isamu Nagata, Kazuhiro Tamura. (1988). "Excess molar enthalpies of (butan-1-ol or 2-methylpropan-1-ol +acetonitrile), (2-methylpropan-1-ol +benzene), and (butan-1-ol or 2-methylpropan-1-ol+acetonitrile +benzene) at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90117-6
  15. db:Europe PMC (1975). "A study of the oxidation of butan-1-ol and propan-2-ol by nicotinamide-adenine dinucleotide catalysed by yeast alcohol dehydrogenase.". https://doi.org/10.1042/bj1470541
Statut réglementaire de la substance
Cette substance est soumise à des exigences réglementaires : gestion des déchets dangereux (BDO). Détails dans la section « Statut réglementaire (REACH/ECHA/CLP) » et sur la FDS. Information réglementaire — ne restreint pas l'achat dans la boutique.
🧮 Calculateur stœchiométriqueMolGod_STOICH_1
🧪 Données chimiquesMolGod_CHEMDATA_1
Numéro CAS
71-36-3
Formule brute
C4H10O
Masse molaire
74.12 g/mol
Nom IUPAC (EN)
butan-1-ol
SMILES
CCCCO
InChIKey
LRHPLDYGYMQRHN-UHFFFAOYSA-N
📚 Scientific literature (6 articles)MolGod_LITSCI_1
Baliram Lone, Prakash Khirade, Suresh Mehrotra · (2020) · arXiv (2004.10125v1)
Filtrer :
Trier :
📈 Chronologie des publications
1975
2012
2014
2019
2020
2024
📡 Data sourcesMolGod_SOURCES_1

The data in this widget comes from the following verified scientific sources:

  • PubChem — National Center for Biotechnology Information (NCBI/NIH), USA
  • ChEMBL — European Bioinformatics Institute (EMBL-EBI), UK
  • NIST WebBook — National Institute of Standards and Technology, USA

Data is cached locally for speed — the widget also works offline.

⚗️ Physicochemical propertiesMolGod_PHYSTAB_2
Temp. wrzenia
117.5
Temp. topnienia
-85.2
Density
0.81

Source: PubChem, NIST WebBook. Last updated: date not confirmed

🔍 Identifiants externesMolGod_EXTID_1
1 sur 16 systèmes d'ID6%
Base de donnéesIdentifiantActions
CAS Registry Number71-36-3Ouvrir →

Sources : PubChem (NIH), Wikidata SPARQL, KEGG, ChEMBL (EBI), CompTox CTX (EPA).

Dalsza literatura

Publications thematically related to this CAS. They are not the source of any value given on this card.

Bibliographie (étendue) (3)

  1. ★★★★☆ OPENLIBRARY 🔓 LIBRE International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization. 1987. "1-Butanol health and safety guide." World Health Organization. lien [consulté: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Lee, Ivan C., St. Clair, Jeffrey G., Gamson, Adam S.. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol.". https://doi.org/10.21236/ada550017. lien [consulté: 2026-09-23] CC0 (metadata)
  3. ★☆☆☆☆ OPENLIBRARY 🔓 LIBRE Anonymous. 1995. "Truck transport of hazardous chemicals, 1-Butanol." U.S. Dept. of Transportation, Research and Special Programs Administration, John A. Volpe National Transportation Systems Center. lien [consulté: 2026-09-21] CC0 (metadata)
📡 Spectroscopie — CAS 71-36-3MolGod_SPECHUB_MAIN
📊 Bases de données de spectres spectroscopiques — données inline 9 sources MolGod_SPECDB_2

Les spectres sont récupérés à la demande depuis 9 sources. Chaque spectre est enregistré dans notre base — la prochaine ouverture = zéro requête vers l'API externe. Téléchargez JCAMP-DX / CSV / PNG pour chaque spectre sans avoir à chercher.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Cliquez pour charger le spectre
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Cliquez pour charger le spectre
🔗 Source
points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Cliquez pour charger le spectre
🔗 Source
points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 WHO INN →
📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

Source de référence — pas d'API publique. Ouvrir dans une base externe :

🔗 DOAJ →
📚 DOAJ — doaj.org
🔬 Spectres interactifs (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Données récupérées en direct depuis plusieurs sources (priority-chain). JCAMP-DX / CSV / PNG disponibles au téléchargement sous chaque spectre. ⓘ Source unique ★★☆☆☆ ⓘ Source unique ★★☆☆☆

IR — infrarouge à transformée de Fourier

Chargement de IR — infrarouge à transformée de Fourier…

MS — spectrométrie de masse (EI 70eV)

Chargement de MS — spectrométrie de masse (EI 70eV)…

Propriétés structurellesMolGod_STRUCT3D_1

Chargement des données structurelles...

❓ Questions fréquentes (3)MolGod_FAQ_1
What is 71-36-3?
71-36-3 (CAS 71-36-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile ?
What is the CAS number of 71-36-3?
The CAS number for 71-36-3 is 71-36-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile ?
How should 71-36-3 be stored?
71-36-3 should be stored as its safety data sheet directs \— typically in a dry, cool, well-ventilated place, away from heat and from materials it is incompatible with.
Utile ?
➕ Proposer une question
Télécharger les fichiers de structureMolGod_STRDL_1

Fichiers de structure moléculaire issus de la base PubChem (NIH). Compatibles avec les logiciels : Avogadro, PyMOL, Jmol, ChemDraw.

Source : PubChem, National Library of Medicine (NIH). CID: 263

🔄 Convertisseur d'unités de concentration LIVE MolGod_UNITCONV_1

Saisissez la concentration 1-Butanol dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 74.12 g/mol · IUPAC Gold Book ↗

⚗️ Formules de conversion + citations (par formule)
ConversionFormulePrécisionSource
% (w/v) ↔ molarityc (mol/L) = (% × 10) / MW±0.5% rel. when density ≈ 1.0 g/mLIUPAC (2019)
millimolar ↔ molarc (mol/L) = mM × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
molarity (mol/L)c = n/V = (m/MW)/V±0.1% (depends on MW precision)IUPAC (2019)
parts per million (mg/L) ↔ molarityc (mol/L) = ppm / (1000 × MW); equivalently ppm = mg/L for dilute aqueous±1% (density-independent for dilute solutions)IUPAC (2019)
mg/mL ↔ molarityc (mol/L) = (mg/mL × 1000) / MW / 1000 = mg/mL / MW × 1±0.2%Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
g/L ↔ molarityc (mol/L) = (g/L) / MW±0.1% (depends on MW precision)Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
mmol/L ↔ molarityc (mol/L) = mmol/L × 10⁻³ExactCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
Celsius ↔ KelvinT(K) = t(°C) + 273.15±0.01 K (ITS-90 scale)BIPM (Bureau International des Poids et Mesures) (2019)
Celsius ↔ FahrenheitT(°F) = T(°C) × 9/5 + 32±0.1 °FThompson A, Taylor BN (2008)
density-corrected % ↔ molarityc (mol/L) = (%w/w × ρ × 10) / MW, ρ in g/mL±0.1% when ρ known to 3 decimalsCohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007)
📚 Bibliographie (8 sources faisant autorité)
  1. Thompson A, Taylor BN (2008). Guide for the Use of the International System of Units (SI). NIST Special Publication 811 · DOI: 10.6028/NIST.SP.811-2008
    → Primary SI standard for US scientific usage
  2. Cohen ER, Cvitaš T, Frey JG, Holmström B, Kuchitsu K, Marquardt R, Mills I, Pavese F, Quack M, Stohner J, Strauss HL, Takami M, Thor AJ (2007). Quantities, Units and Symbols in Physical Chemistry — The IUPAC Green Book. RSC Publishing, 3rd ed. · DOI: 10.1039/9781847557889 · ISBN: 978-0-85404-433-7
    → Canonical IUPAC guide for chemistry quantities/units
  3. BIPM (Bureau International des Poids et Mesures) (2019). The International System of Units (SI), 9th edition. BIPM ·
    → International SI definitions (incl. redefined kilogram 2019)
  4. ISO/IEC (2022). Quantities and units — Part 1: General. International Organization for Standardization — ISO 80000-1:2022 ·
    → General rules for physical quantities and units
  5. ISO/IEC (2019). Quantities and units — Part 9: Physical chemistry and molecular physics. International Organization for Standardization — ISO 80000-9:2019 ·
    → Concentration / molality / amount-of-substance conventions
  6. Tiesinga E, Mohr PJ, Newell DB, Taylor BN (2021). CODATA recommended values of the fundamental physical constants: 2018. Rev. Mod. Phys. 93(2):025010 · DOI: 10.1103/RevModPhys.93.025010
    → Avogadro, gas constant, molar volume (2019 SI revision)
  7. IUPAC (2019). Compendium of Chemical Terminology — the IUPAC Gold Book (online). IUPAC · DOI: 10.1351/goldbook
    → Definitions of mass fraction, molality, normality, ppm, activity
  8. Mills IM, Cvitaš T, Homann K, Kallay N, Kuchitsu K (1988). Quantities, Units and Symbols in Physical Chemistry. Blackwell Scientific Publications, 1st ed. · ISBN: 0-632-01773-5
    → Historical predecessor of IUPAC Green Book
Structures moléculaires similairesMolGod_SIMSTR_1

Chargement des structures similaires...

🧪 Assistant de préparation de solution WIZARD MolGod_PREP_1
① Sélectionnez la concentration
② Volume cible
③ Solvant

Calculs selon : IUPAC Gold Book ↗, Merck ↗

Chimie computationnelleMolGod_COMPCHEM_1

Chargement des données de calcul...

🛡️ Sécurité — CAS 71-36-3MolGod_SAFEHUB_MAIN
Avis sur les limitations des données. Les informations de sécurité figurant sur cette page sont fournies à titre indicatif et ne remplacent pas une fiche de données de sécurité (SDS) complète. Avant d'utiliser le produit, consultez la fiche de données de sécurité actuelle du fabricant ainsi que les directives GHS/CLP. La classification CLP s'applique à la substance pure en vrac, et non aux préparations commerciales.

Classification GHS/CLP — Règlement (CE) n° 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS02 — Inflammable
GHS02 Inflammable
GHS05 — Corrosif
GHS05 Corrosif
GHS07 — Irritant / nocif
GHS07 Irritant / nocif

🚨 Mentions de danger (H)

  • H226 — Liquide et vapeurs inflammables.
  • H302 — Nocif en cas d'ingestion.
  • H335 — Peut irriter les voies respiratoires.
  • H336 — Peut provoquer somnolence ou vertiges.
  • H315 — Provoque une irritation cutanée.
  • H318 — Provoque des lésions oculaires graves.

🛡 Conseils de prudence (P)

  • P210 — Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles, des flammes nues et de toute autre source d'inflammation. Ne pas fumer.
  • P264 — Se laver … soigneusement après manipulation.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 603-004-00-6.

Référence (Chicago) : European Chemicals Agency. "butan-1-ol; n-butanol, Index No. 603-004-00-6." In Table 3 of Annex VI to Regulation (EC) No 1272/2008 (CLP Regulation), 23rd Adaptation to Technical Progress (harmonised list as of 2026-07-07). Helsinki: European Chemicals Agency, 2026. https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.

Traductions : Règlement CLP (CE) 1272/2008, Annexe III et IV. Données : PubChem/NLM.

📚 Références scientifiques consolidées — Chicago auteur-date 10 sources

Références collectées dans tous les onglets du Safety Hub. CAS : 71-36-3 · PubChem ↗

  1. Parlament Europejski i Rada UE. 2008. "Rozporządzenie (WE) nr 1272/2008 w sprawie klasyfikacji, oznakowania i pakowania substancji (CLP)." Dz.Urz. UE L 353. [↗] GHS, Réglementations
  2. United Nations Economic Commission for Europe (UNECE). 2021. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS), Ninth Revised Edition." United Nations, Geneva. [↗] GHS
  3. Goldfrank, Lewis R., Robert S. Hoffman, Mary Ann Howland, et al.. 2019. "Goldfrank's Toxicologic Emergencies, 11th ed.." McGraw-Hill Education, New York. ISBN 978-1-25-985961-8. Pierwsza pomoc, Toksykologia
  4. National Institute for Occupational Safety and Health (NIOSH). 2023. "NIOSH Pocket Guide to Chemical Hazards (DHHS Publ. 2005-149)." U.S. Department of Health and Human Services / CDC, Cincinnati, OH. [↗] Pierwsza pomoc, PPE, Toksykologia
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms." CEN, Brussels. [↗] PPE
  6. UNECE. 2023. "European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." United Nations, Geneva. [↗] Utylizacja, Regulacje
  7. National Fire Protection Association (NFPA). 2022. "NFPA 400 — Hazardous Materials Code." NFPA, Quincy, MA. [↗] Magazynowanie
  8. Urben, P.G. (ed.). 2017. "Bretherick's Handbook of Reactive Chemical Hazards, 8th ed.." Butterworth-Heinemann / Elsevier, Oxford. [↗] Magazynowanie
  9. Ministerstwo Klimatu i Środowiska RP. 2023. "Baza danych o produktach i opakowaniach oraz o gospodarce odpadami (BDO)." Ministerstwo Klimatu i Środowiska, Warszawa. [↗] Utylizacja
  10. International Agency for Research on Cancer (IARC / WHO). 2024. "IARC Monographs on the Identification of Carcinogenic Hazards to Humans — List of Classifications." WHO, Lyon. [↗] Toksykologia

Les onglets possédant leurs propres références (Emergency, PPE, Storage, Waste) contiennent des entrées bibliographiques supplémentaires au sein de leurs sections respectives.

📈 Statistiques analytiques (test t · RSD · Grubbs · Q-Dixon) ICH Q2

Collez une série de mesures répétées (CSV ou un nombre par ligne). Le calculateur calculera la moyenne, l'écart-type, l'IC à 95 %, et détectera les valeurs aberrantes (Grubbs + Dixon Q).

Séparateur : virgule, espace, tabulation, nouvelle ligne. Min. 3 mesures.
📐 Formules statistiques
  • x̄ = Σxᵢ / n — moyenne arithmétique
  • s² = Σ(xᵢ - x̄)² / (n-1) — variance de l'échantillon
  • s = √s² — écart-type
  • RSD% = (s / x̄) × 100% — écart-type relatif
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test de Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

Source : ICH Q2(R2) Validation of Analytical Procedures · ICH PDF ↗

🧪 Calculateur de recettes de tampons UNIQUE
Références : Valeurs de pKa issues de Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choisissez un tampon dans la liste de 20 systèmes courants → saisissez le pH cible → vous obtiendrez une recette exacte avec les masses à peser.

Étape 1 : Choisissez un système tampon

📜 Historique des recettes (10 dernières)
🚚 Classification pour le transport (ADR / IATA / IMDG) UN 1120
Numéro UN
UN 1120
UN number per the indicated source. Verify the transport class and packing group in ADR Table A / UN Model Regulations before shipment. Sugerowana z klasyfikacji GHS — WYMAGA WERYFIKACJI.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport routier

Classe:
Groupe d'emballage:
Désignation d'expédition:
📅 Project Planner — Gestionnaire d'expériences de laboratoire NOUVEAU

Planifiez l'ensemble de votre projet de laboratoire : ajoutez des expériences avec réactifs, réplicats et durée. Vous obtiendrez un diagramme de Gantt, une liste d'achats (avec des liens vers la boutique !), un budget avec une marge de 10 % et une matrice de risques GHS.

🧪 Solubilité et compatibilité avec les solvants MolGod_SOLUB_1
Molécule
1-Butanol
Formule
C4H10O
logP (XLogP3)
0.90
Masse (g/mol)
74.12
Polarité
Modérée

⚠️ Estimation HSP (littérature / contribution de groupes). Données indicatives — ne remplacent pas les études expérimentales.

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solvant Compat. Ra Visuel GC-MS HPLC Applications Références
Water (H₂O)73 g/L (pomiar)28.4
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)+ Bonne4.8
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)~ Moy.9.4
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone~ Moy.10.0
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Faible15.7
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Faible13.0
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF+ Bonne8.0
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)~ Moy.10.7
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Moy.11.0
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane− Faible16.9
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene− Faible15.0
✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 Références scientifiques pour les solvants (Chicago Author-Date) — cliquez pour développer

11 solvents · 54 full citations (NIST/CRC/IARC/Hansen/Reichardt/Smallwood/Wypych/Armarego/Snyder/GESTIS) — below.

Water (H₂O)
  1. NIST — NIST Chemistry WebBook — Water (CAS 7732-18-5)
  2. CRC — CRC Handbook of Chemistry and Physics, 104th ed., Sec. 8 (Properties of Water)
  3. IAPWS — IAPWS Release on Static Dielectric Constant of Water
  4. Reichardt 2011 — Solvents and Solvent Effects in Organic Chemistry
  5. GESTIS — GESTIS Substance Database — Water
Ethanol (EtOH)
  1. NIST — NIST Chemistry WebBook — Ethanol (CAS 64-17-5)
  2. CRC — CRC Handbook — Ethanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — Ethanol eluotropic
  4. Smallwood — Handbook of Organic Solvent Properties — Ethanol
  5. GESTIS — GESTIS Substance Database — Ethanol
Methanol (MeOH)
  1. NIST — NIST Chemistry WebBook — Methanol (CAS 67-56-1)
  2. CRC — CRC Handbook — Methanol physical constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — MeOH eluotropic, eo=0.95
  4. GESTIS — GESTIS Substance Database — Methanol
Acetone
  1. NIST — NIST Chemistry WebBook — Acetone (CAS 67-64-1)
  2. CRC — CRC Handbook — Acetone physical & thermodynamic constants
  3. Hansen 2007 — Hansen Solubility Parameters — Acetone (dD=15.5, dP=10.4, dH=7.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Acetone
  5. GESTIS — GESTIS Substance Database — Acetone
Acetonitrile (ACN)
  1. NIST — NIST Chemistry WebBook — Acetonitrile (CAS 75-05-8)
  2. CRC — CRC Handbook — Acetonitrile constants
  3. Snyder & Kirkland — Modern Liquid Chromatography — ACN gold-standard HPLC eluent
  4. Reichardt 2011 — Solvents and Solvent Effects — ACN dipolar aprotic
  5. GESTIS — GESTIS Substance Database — Acetonitrile
DMSO
  1. NIST — NIST Chemistry WebBook — DMSO (CAS 67-68-5)
  2. Wypych 2019 — Handbook of Solvents Vol. 1 — DMSO comprehensive properties
  3. Hansen 2007 — HSP — DMSO (dD=18.4, dP=16.4, dH=10.2)
  4. Reichardt 2011 — Solvents and Solvent Effects — DMSO E_T(30)=45.1, dipolar aprotic
  5. GESTIS — GESTIS Substance Database — DMSO
THF
  1. NIST — NIST Chemistry WebBook — THF (CAS 109-99-9)
  2. Armarego 2009 — Purification of Laboratory Chemicals — THF drying & peroxide test
  3. Hansen 2007 — Hansen Solubility Parameters — THF (dD=16.8, dP=5.7, dH=8.0)
  4. Smallwood — Handbook of Organic Solvent Properties — THF
  5. GESTIS — GESTIS Substance Database — Tetrahydrofuran
DCM (CH₂Cl₂)
  1. NIST — NIST Chemistry WebBook — Dichloromethane (CAS 75-09-2)
  2. IARC 71 — IARC Monograph 71 — DCM (Group 2A carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — DCM (dD=18.2, dP=6.3, dH=6.1)
  4. Reichardt 2011 — Solvents and Solvent Effects — DCM polarity index
  5. GESTIS — GESTIS Substance Database — Dichloromethane
Chloroform (CHCl₃)
  1. NIST — NIST Chemistry WebBook — Chloroform (CAS 67-66-3)
  2. IARC 73 — IARC Monograph 73 — Chloroform (Group 2B carcinogen)
  3. Hansen 2007 — Hansen Solubility Parameters — CHCl3 (dD=17.8, dP=3.1, dH=5.7)
  4. Reichardt 2011 — Solvents and Solvent Effects — CHCl3 H-bond donor strength
  5. GESTIS — GESTIS Substance Database — Chloroform
n-Hexane
  1. NIST — NIST Chemistry WebBook — n-Hexane (CAS 110-54-3)
  2. ATSDR n-Hexane — ATSDR Toxicological Profile for n-Hexane — neuropatia obwodowa (n-Heksan NIE jest kancerogenem IARC)
  3. Hansen 2007 — Hansen Solubility Parameters — n-Hexane (dD=14.9, dP=0, dH=0)
  4. Snyder & Kirkland — Modern Liquid Chromatography — n-Hexane NP standard, eo=0.00
  5. GESTIS — GESTIS Substance Database — n-Hexane
Toluene
  1. NIST — NIST Chemistry WebBook — Toluene (CAS 108-88-3)
  2. IARC 71 — IARC Monograph 71 — Toluene
  3. Hansen 2007 — Hansen Solubility Parameters — Toluene (dD=18.0, dP=1.4, dH=2.0)
  4. Smallwood — Handbook of Organic Solvent Properties — Toluene
  5. GESTIS — GESTIS Substance Database — Toluene
Théorie de la solubilité (appliquée à la prédiction de la compatibilité) :
  1. Yalkowsky, Samuel H., and Shri C. Valvani. 1980. "Solubility and Partitioning I: Solubility of Nonelectrolytes in Water." Journal of Pharmaceutical Sciences 69 (8): 912–922. https://doi.org/10.1002/jps.2600690814 — General Solubility Equation (GSE): logS = 0.5 − logP − 0.01(MP−25).
  2. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook. 2nd ed. CRC Press. https://doi.org/10.1201/9781420006834 — Triplet HSP (dD, dP, dH) + formule Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Ensemble tabulaire complet de 250+ solvants (ε, μ, donicité, nombres accepteurs).
  8. PubChem Compound Database — CAS 71-36-3 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliographie complète dans l'accordéon RÉFÉRENCES (en bas de la page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Vérifier la compatibilité de la réaction MolGod_RXNCOMP_1
2 2 0
Santé : 2/4
Inflammabilité : 2/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si 1-Butanol est compatible avec un autre réactif

📦 Matrice de compatibilité de stockage
Acides Bases Oxydants Inflammable Toxique Gazy
Acides
Bases
Oxydants
Inflammable
Toxique
Gazy
✓ Stockage commun possible · ⚠ Prudence · ✗ NE PAS stocker ensemble · OSHA Chemical Segregation ↗

Données de compatibilité issues de : Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calculateurs de laboratoire (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarité (M=n/V)
Tampon pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Masse → Moles
Concentration % → M
ppm → mg/L
Température C↔F↔K

Formules vérifiées : IUPAC Gold Book ↗, DOI ↗

📊 Bases de spectres spectroscopiques MolGod_SPECDB_3
📋 Générateur de protocole de laboratoire MolGod_PROTOCOL_1

Protocole généré à partir de : GHS SDS, Aldrich Lab Guide ↗

🏷️ Générateur d'étiquette (QR) MolGod_LABEL_1
N-Butanol• 1-butanol / Butan-1-ol• IUPAC: butan-1-ol• CAS: 71-36-3• Formule: C4H10O• Masse: 74.12 g/molDANGERMENTIONS DE DANGER GHS :H226 H302 H335 H336 H315 H318P210: Tenir à l'écart de la chaleur, des surfaces chaudes, des étincelles,des flammes nues et de toute autre source d'inflammation. Ne pas fumer.P264: Se laver … soigneusement après manipulation.Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Diagramme radar de drug-likeness (Lipinski Ro5 / Veber). Zone verte = conformité aux critères.

Données prédictives — propriétés calculées in silico (SMILES/RDKit). Elles ne remplacent pas les études cliniques. Ne pas utiliser pour l'évaluation des médicaments sans vérification expérimentale.

MW74.1LogP0.9HBD1HBA1RotB2TPSA20.2 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=74)✗ REOS (MW=74)✓ Lead-like Ro3
PropriétéValeurÉvaluation
Absorption (GI)élevée
Perméabilité BHEoui (traverse)
Biodisponibilité (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alertes PAINS0
Alertes Brenk0
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)
Substrat de la P-gp
Mutagénicité Ames✓ non
DILI (hépatotox.)
LogS (solub. aq.)
Sources (méthodologie ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. Arbër Zeqiraj, Fisnik Aliaj, Rozafa Krasniqi et al.. (2026). "Thermophysical Properties of Ternary Butan-1-ol + Cyclohexane + Toluene and Binary Butan-1-ol + Cyclohexane and Butan-1-ol + Toluene Mixtures: Experimental Data and Modeling". Journal of Chemical & Engineering Data. https://doi.org/10.1021/acs.jced.6c00041
  22. (2024). "Poly[tris-(2-amino-butan-1-ol)copper(II) [hexa-kis-μ2-cyanido-κ12 C:N-tetra-copper(I)] bis-(2-amino-butan-1-olato)aqua-copper(II) monohydrate].". https://doi.org/10.1107/s2414314624008459
  23. (2021). "1-Butyl-3-methyl-imidazolium tri-bromido-(tri-phenyl-phosphane-κP)nickelate(II) butan-1-ol hemisolvate.". https://doi.org/10.1107/s241431462100818x
  24. Baliram Lone, Prakash Khirade, Suresh Mehrotra. (2020). "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study". arXiv (2004.10125v1).
  25. et al.. (2019). "Anodic Oxidation of Butan-1-ol on Reduced Graphene Oxide-Supported Pd-Ag Nanoalloy for Fuel Cell Application.". https://doi.org/10.1021/acsomega.8b03561
  26. et al.. (2019). "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7H-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7H-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9H-purin-9-yl)meth-yl]cyclo-butan-1-ol.". https://doi.org/10.1107/s2056989019004432
  27. (2018). "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium.". https://doi.org/10.1016/j.jtemb.2018.06.023
  28. Christian Wohlfarth. (2017). "Viscosity of the binary liquid mixture of butan-1-ol and butan-2-ol". Viscosity of Pure Organic Liquids and Binary Liquid Mixtures. https://doi.org/10.1007/978-3-662-49218-5_1240
  29. (2014). "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory.". https://doi.org/10.1016/j.saa.2014.04.025
  30. et al.. (2011). "4-(4-{[(2-Phenyl-quinazolin-4-yl)-oxy]methyl}-1H-1,2,3-triazol-1-yl)butan-1-ol hemihydrate.". https://doi.org/10.1107/s1600536811027280
  31. (2009). "rac-(S)-2-(1H-Imidazol-1-yl)-3-methyl-butan-1-ol.". https://doi.org/10.1107/s1600536809004565
  32. Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al.. (1996). "Excess Molar Enthalpies of Ternary Systems Butan-1-ol or Butan-2-ol + Aniline + Propanone and of Binary Systems Butan-1-ol or Butan-2-ol + Propanone at the Temperature 298.15 K". Journal of Chemical & Engineering Data. https://doi.org/10.1021/je960013l
  33. (1992). "Determination of nickel in biological materials after microwave dissolution using inductively coupled plasma atomic emission spectrometry with prior extraction into butan-1-ol.". https://doi.org/10.1039/an9921701157
  34. Isamu Nagata, Kazuhiro Tamura. (1988). "Excess molar enthalpies of (butan-1-ol or 2-methylpropan-1-ol +acetonitrile), (2-methylpropan-1-ol +benzene), and (butan-1-ol or 2-methylpropan-1-ol+acetonitrile +benzene) at 298.15 K". The Journal of Chemical Thermodynamics. https://doi.org/10.1016/0021-9614(88)90117-6
  35. (1975). "A study of the oxidation of butan-1-ol and propan-2-ol by nicotinamide-adenine dinucleotide catalysed by yeast alcohol dehydrogenase.". https://doi.org/10.1042/bj1470541
  36. International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization. 1987. "1-Butanol health and safety guide." World Health Organization.
  37. Bahadur, Indra; Deenadayalu, Nirmala; Tywabi, Zikhona; et al. 2012. "Volumetric properties of ternary (IL + 2-propanol or 1-butanol or 2-butanol + ethyl acetate) systems and binary (IL + 2-propanol or 1-butanol or 2-butanol) and (1-butanol or 2-butanol + ethyl acetate) systems." The Journal of Chemical Thermodynamics. DOI: 10.1016/j.jct.2012.01.002. [DOI ↗]
  38. Lee, Ivan C.; St. Clair, Jeffrey G.; Gamson, Adam S. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol." DOI: 10.21236/ada550017. [DOI ↗]
  39. Lee, Ivan C., St. Clair, Jeffrey G., Gamson, Adam S.. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol.". https://doi.org/10.21236/ada550017. [DOI ↗]
  40. Anonymous. 1995. "Truck transport of hazardous chemicals, 1-Butanol." U.S. Dept. of Transportation, Research and Special Programs Administration, John A. Volpe National Transportation Systems Center.
  41. Bolton, Evan E., Yanli Wang, Paul A. Thiessen, and Stephen H. Bryant. 2008. "PubChem: Integrated Platform of Small Molecules and Biological Activities." Annual Reports in Computational Chemistry 4: 217-241. [DOI ↗]
  42. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  43. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  44. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  45. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  46. Cheng, Tiejun, et al. 2014. "Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge." Journal of Chemical Information and Modeling 54 (3): 793-805. [DOI ↗]
  47. Isamu Nagata, Kazuhiro Tamura. 1988. "Excess molar enthalpies of (butan-1-ol or 2-methylpropan-1-ol +acetonitrile), (2-methylpropan-1-ol +benzene), and (butan-1-ol or 2-methylpropan-1-ol+acetonitrile +benzene) at 298.15 K." The Journal of Chemical Thermodynamics. DOI: 10.1016/0021-9614(88)90117-6. [DOI ↗]
  48. WISNIAK, JAIME; TAMIR, ABRAHAM. 1975. "ChemInform Abstract: VAPOR‐LIQUID EQUILIBRIA OF SEC.‐BUTANOL‐ISOBUTANOL, SEC‐BUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐N‐BUTANOL, AND ISOPROPANOL‐SEC.‐BUTANOL SYSTEMS. TERNARY VAPOR‐LIQUID EQUILIBRIA FOR SYSTEM N‐BUTANOL‐SEC.‐BUTANOL‐TERT.‐BUTANOL." Chemischer Informationsdienst. DOI: 10.1002/chin.197551094. [DOI ↗]
  49. WISNIAK, JAIME, TAMIR, ABRAHAM. 1975. "ChemInform Abstract: VAPOR‐LIQUID EQUILIBRIA OF SEC.‐BUTANOL‐ISOBUTANOL, SEC‐BUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐TERT.‐BUTANOL, ISOBUTANOL‐N‐BUTANOL, AND ISOPROPANOL‐SEC.‐BUTANOL SYSTEMS. TERNARY VAPOR‐LIQUID EQUILIBRIA FOR SYSTEM N‐BUTANOL‐SEC.‐BUTANOL‐TERT.‐BUTANOL." Chemischer Informationsdienst 6 (51). https://doi.org/10.1002/chin.197551094. [DOI ↗]
  50. Kay, W.B.; Donham, W.E. 1955. "Liquid-vapour equilibria in the iso-butanol—n-butanol, methanol—n-butanol and diethyl ether—n-butanol systems." Chemical Engineering Science. DOI: 10.1016/0009-2509(55)85001-4. [DOI ↗]
  51. Kay, W.B., Donham, W.E.. 1955. "Liquid-vapour equilibria in the iso-butanol—n-butanol, methanol—n-butanol and diethyl ether—n-butanol systems." Chemical Engineering Science 4 (1): 1-16. https://doi.org/10.1016/0009-2509(55)85001-4. [DOI ↗]
  52. "Atmospheric Degradation of 2-Butanol, 2-Methyl-2-butanol, and 2, 3-Dimethyl-2-butanol: OH Kinetics and UV Absorption Cross Sections." DOI: 10.1021/jp054094g.s001. [DOI ↗]
  53. Anonymous. "Atmospheric Degradation of 2-Butanol, 2-Methyl-2-butanol, and 2, 3-Dimethyl-2-butanol: OH Kinetics and UV Absorption Cross Sections.". https://doi.org/10.1021/jp054094g.s001. [DOI ↗]
  54. et al. 2019. "Crystal structures of the synthetic inter-mediate 3-[(6-chloro-7<i>H</i>-purin-7-yl)meth-yl]cyclo-butan-1-one, and of two oxetanocin derivatives: 3-[(6-chloro-8,9-di-hydro-7<i>H</i>-purin-7-yl)meth-yl]cyclo-butan-1-ol and 3-[(6-chloro-9<i>H</i>-purin-9-yl)meth-yl]cyclo-butan-1-ol." DOI: 10.1107/s2056989019004432. [DOI ↗]
  55. 2018. "Butan-1-ol as an extractant solvent in dispersive liquid-liquid microextraction in the spectrophotometric determination of aluminium." DOI: 10.1016/j.jtemb.2018.06.023. [DOI ↗]
  56. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  57. 2014. "Vibrational assignment, HOMO-LUMO and NBO analysis of (2S)-2-[(2-{[(2S)-1-hydroxybutan-2-yl]amino}ethyl)amino]butan-1-ol by density functional theory." DOI: 10.1016/j.saa.2014.04.025. [DOI ↗]
  58. Stefano Serra. 2012. "Enantioselective Synthesis of the Bisabolane Sesquiterpene (+)-1-Hydroxy-1,3,5-Bisabolatrien-10-one and Revision of its Absolute Configuration." Natural Product Communications. DOI: 10.1177/1934578X1200700409. [DOI ↗]
  59. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  60. Baliram Lone, Prakash Khirade, Suresh Mehrotra. 2020. "Molecular Properties of Butan-1-ol With Acetic Acid: A Dielectric study." arXiv (2004.10125v1).
  61. 2022. "Pyridine compound substituted with azole." [ChEMBL bioactivity primary lit]
  62. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, Brian R. Smith, Keith W. Ward, and Kenneth D. Kopple. 2002. "Molecular Properties That Influence the Oral Bioavailability of Drug Candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  63. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  64. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
  65. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  66. Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
  67. Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
  68. Groom, Colin R., Ian J. Bruno, Matthew P. Lightfoot, and Suzanna C. Ward. 2016. "The Cambridge Structural Database." Acta Crystallographica Section B 72 (2): 171-179.
🧪 Assistant de préparation de solution (Smart Prep) MolGod_PREP_2

Saisissez ce que vous souhaitez préparer — je générerai un SOP

Exemples ci-dessous — cliquez pour insérer :
Recettes prédéfinies :
📚 Aperçu de la littérature scientifique — CAS 71-36-3MolGod_LITHUB_MAIN
⭐ Principales découvertes (littérature scientifique) 13 publications
🏆 CAS 71-36-3 — multi-criteria ranking (W12): 30% citations · 20% actualité · 20% thème · 15% historique · 15% open access.
  1. #1
    et al. (2019) · ACS Omega
    Pourquoi c'est important : Open access
    SCORE 9.68 Mécanisme Citations: 5 Open Access DOI ↗ PubMed ↗
  2. #2
    C J Dickenson; F M Dickinson (1975) · Biochemical Journal
    Pourquoi c'est important : Open access
    SCORE 8.55 Mécanisme Citations: 19 Open Access DOI ↗ PubMed ↗
  3. #3
    Peter W. R. Corfield; Paul Salvi (2024) · IUCrData
    Pourquoi c'est important : Récente (2024) · open access
    SCORE 7.95 Mécanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2019) · Acta Crystallographica Section E Crystallographic Communications
    Pourquoi c'est important : Open access
    SCORE 7.45 Mécanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    Tim Peppel; Martin Köckerling (2021) · IUCrData
    Pourquoi c'est important : Open access
    SCORE 7.15 Mécanisme Open Access DOI ↗ PubMed ↗
  6. #6
    Lucas Carvalho Lima; Rodrigo Papai; Ivanise Gaubeur (2018) · Journal of Trace Elements in Medicine and Biology
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 6.23 Analytique Citations: 2 DOI ↗ PubMed ↗
  7. #7
    Baliram Lone, Prakash Khirade, Suresh Mehrotra (2020) · arXiv (2004.10125v1)
    Pourquoi c'est important : Open access
    SCORE 6.05 Analytique Open Access
  8. #8
    Isamu Nagata, Kazuhiro Tamura (1988) · The Journal of Chemical Thermodynamics
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 3.9 Mécanisme Citations: 19 DOI ↗
  9. #9
    Guangfu Song; Fang Xue; Dongliang Li (2009) · Acta Crystallographica Section E Structure Reports Online
    Pourquoi c'est important : Open access
    SCORE 3.85 Mécanisme Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2011) · Acta Crystallographica Section E Structure Reports Online
    Pourquoi c'est important : Open access
    SCORE 3.45 Mécanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  11. #11
    Isamu Nagata, Kazuhiro Tamura, Hideo Kataoka et al. (1996) · Journal of Chemical & Engineering Data
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 2.71 Mécanisme Citations: 7 DOI ↗
  12. #12
    K. Rajalakshmi; S. Gunasekaran; S. Kumaresan (2014) · Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 2.1 Mécanisme Citations: 1 DOI ↗ PubMed ↗
  13. #13
    Elisa Vereda Alonso; Amparo García de Torres; José M. Cano Pavón (1992) · The Analyst
    Pourquoi c'est important : Sélectionné par un score multicritère (citations + actualité + thème + historique + OA).
    SCORE 1.6 Analytique DOI ↗ PubMed ↗
🔬 HPLC — méthodes et paramètres — CAS 71-36-3MolGod_HPLCHUB_MAIN
🔬 Méthodes HPLC/GC (3 metod)
📄
Isolation and Characterization of the Anticancer Compound Piceatannol from Sophora Interrupta Bedd
HPLCInternational Journal of Preventive Medicine201590% ✓CC-BY-NC-SAResearch method (specificity, robustness)
Colonne : C18, 5 μm
Phase : , yielding 15 fractions
Détection : UV 570 nm
Débit : 1.00 mL/min
Temp. : 40.0 °C
Inj.: 15 μL
Gradient: systems that is, n-hexane, chloroform, EtOAc, ethanol, and methanol
Mathi P, Das S, Nikhil K, Roy P, Yerra S, Ravada S, et al. Isolation and Characterization of the Anticancer Compound Piceatannol from Sophora Interrupta Bedd. International Journal of Preventive Medicine. 2015;6:101. doi:10.4103/2008-7802.167181
Background:Sophora belongs to the family of Fabaceae and the species in this genus are currently used as a folklore medicine for preventing a variety of ailments including cancer. Our aim was to identify and validate an anticancer compound from Sophora interrupta using multi-spectroscopic, anticancer screening, and molecular docking approach.Methods:The cytotoxicity of the various solvent extracts, petroleum ether, n-butanol, and ethyl acetate (EtOAc) of the S. interrupta root powder was evaluated in a breast cancer cell lines (MCF-7). The extract that had anticancer activity was subjected to column chromatography based on the polarity of the solvents. The anticancer activity of the elution fractions was validated using a 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazolium bromide assay. The isolated metabolite fraction with anticancer activity was run through a C18 column isocratic and gradient high-performance liquid chromatography (HPLC). The structure of the isolated compound was characterized using 1H nuclear magnetic resonance (NMR), 13C-NMR, Fourier transform infrared spectroscopy, and liquid chromatography-mass spectrometer methods.Results:The crude EtAOc extract effectively inhibited the proliferation of MCF-7 cells. The column eluted chloroform and EtOAc (4:6) fraction of the EtOAc extract showed significant anticancer activity in the MCF-7 cells compared with normal mesenchymal stem cells. This fraction showed three major peaks in the HPLC chromatogram and the first major peak with a retention time (RT) of 7.153 was purified using preparative-HPLC. The structure of the compound is a piceatannol, which is a metabolic product of resveratrol. Piceatannol formed direct two hydrogen bond interactions between Cys912 (2H), and Glu878 of vascular endothelial growth factor receptor 1 (VEGFR1) with a glide-score (G-score) of −10.193, and two hydrogen bond interactions between Cys919, and Asp1046 of VEGFR2, with a G-score of −8.359. The structure is similar to that...
Active fractioncancer cell linescharacterizationphenolpiceatannolroots
📄
An Efficient Method for the Preparative Isolation and Purification of Flavonoids from Leaves of Crataegus pinnatifida by HSCCC and Pre-HPLC
HPLCMolecules : A Journal of201793% ✓CC-BYResearch method (specificity, robustness)
Colonne : C18, 5 μm
Phase : and stationary phase (1:1) as a sample solution
Détection : UV 254 nm
Débit : 3.00 mL/min
Temp. : 25.0 °C
Gradient: elution mode was set as follows: 0–3 min, 13–14% A
HPLC Chromatogram💾 JCAMP📄 CSV
Wen L, Lin Y, Lv R, Yan H, Yu J, Zhao H, et al. An Efficient Method for the Preparative Isolation and Purification of Flavonoids from Leaves of Crataegus pinnatifida by HSCCC and Pre-HPLC. Molecules : A Journal of Synthetic Chemistry and Natural Product Chemistry. 2017;22:767. doi:10.3390/molecules22050767
In this work, flavonoid fraction from the leaves of Crataegus pinnatifida was separated into its seven main constituents using a combination of HSCCC coupled with pre-HPLC. In the first step, the total flavonoid extract was subjected to HSCCC with a two-solvent system of chloroform/methanol/water/n-butanol (4:3:2:1.5, v/v), yielding four pure compounds, namely (–)-epicatechin (1), quercetin-3-O-(2,6-di-α-l-rhamnopyranosyl)-β-d-galactopyranoside (2), 4′′-O-glucosylvitexin (3) and 2′′-O-rhamnosylvitexin (4) as well as a mixture of three further flavonoids. An extrusion mode was used to rapidly separate quercetin-3-O-(2,6-di-α-l-rhamnopyranosyl)-β-d-galactopyranoside with a big KD-value. In the second step, the mixture that resulted from HSCCC was separated by pre-HPLC, resulting in three pure compounds including: vitexin (5), hyperoside (6) and isoquercitrin (7). The purities of the isolated compounds were established to be over 98%, as determined by HPLC. The structures of these seven flavonoids were elucidated by ESI-MS and NMR spectroscopic analyses.
leavesflavonoidsHSCCC and pre-HPLC combinationextrusion mode
📄
Rapid Separation of Asiatic Acid, Quercetin, and Kaempferol from Traditional Chinese Medicine Centella asiatica (L.) Urban Using HSCCC-Semi-Prep-HPLC and the Assessment of Their Potential as Fatty Acid Synthase Inhibitors
HPLCInternational Journal of Analytical Chemistry202390% ✓CC-BYResearch method (specificity, robustness)
Colonne : C18, 5 μm
Phase : , various ion-pairing reagents were added to improve the resolution of the…
Détection : MS/MS
Débit : 1.00 mL/min
Temp. : 25.0 °C
Inj.: 20 μL
Gradient: pump, UV-2487 dual-wavelength UV detector, empower workstation, which were all…
Xia B, Li Y, Liu Y, Sun W, Chen J, Li L, et al. Rapid Separation of Asiatic Acid, Quercetin, and Kaempferol from Traditional Chinese Medicine Centella asiatica (L.) Urban Using HSCCC-Semi-Prep-HPLC and the Assessment of Their Potential as Fatty Acid Synthase Inhibitors. International Journal of Analytical Chemistry. 2023;2023:7769368. doi:10.1155/2023/7769368
The main objective of this study was to rapidly separate asiatic acid (AA), quercetin (QCN), and kaempferol (KPL) from Centella asiatica (L.) Urban using high-speed counter-current chromatography (HSCCC) in tandem with the UV detector of semipreparative high-performance liquid chromatography (Semi-Prep-HPLC) and to evaluate their potential as inhibitors of fatty acid synthetase (FAS). To efficiently prepare large amounts of AA, QCN, and KPL from Centella asiatica (L.) Urban, rapid and simple methods by HSCCC were established respectively based on the partition coefficients (K values) of crude samples. The conditions of HSCCC-Semi-Prep-HPLC for the large-scale separation of AA, QCN, and KPL from Centella asiatica (L.) Urban were established and optimized. This included selecting the solvent system, flow rate, rotation speed, and so on. HSCCC-Semi-Prep-HPLC was successfully applied to separate and purify AA, QCN, and KPL, with n-hexane-n-butanol-methanol-water (3 : 1 : 3 : 3, V : V : V : V) as the solvent system for AA, which was detected at a wavelength of 210 nm with the stationary phase retention of 70%, and with n-hexane-ethyl acetate-methanol-water (0.8 : 0.9 : 1.2 : 1, V : V : V : V) as the solvent system for the co-separation of QCN and KPL, which was detected at a wavelength of 254 nm with the stationary phase retention of 65%. AA could be isolated at a large scale with high purity (>91.0%) in only one-step HSCCC-Semi-Prep-HPLC separation (within 150 min) under the optimized conditions. Meanwhile, QCN and KPL could be simultaneously isolated at a large scale with high purity (>99.1%) by another one-step HSCCC-Semi-Prep-HPLC separation (within 240 min) under the optimized conditions. The assessment of inhibition potential revealed that AA exhibited the strongest inhibitory effect on FAS, with an IC50 of 9.52 ± 0.76 μg/mL. Madecassic acid (MA) followed closely with IC50 values of 10.84 ± 0.92 μg/mL. QCN and KPL showed similar and relatively weaker inhibito...
📈 Validation de la méthode (ICH Q2)

Aucune donnée de validation. Contactez l'auteur de la méthode.

Paramètres selon : ICH Q2(R2) ↗

📋 Comparaison des méthodes
Technique Colonne Temps d'analyse Détection Phase mobile Source
HPLC C18 UV 570 nm , yielding 15 fractions DOI ↗
HPLC C18 UV 254 nm and stationary phase (1:1) as a sample solution DOI ↗
HPLC C18 MS/MS , various ion-pairing reagents were added to improve… DOI ↗
🔧 Dépannage HPLC/GC
Pics larges / traînée
Causes : Colonne usée, mauvais pH de la phase, surcharge de la colonne, volume mort
Solution : Remplacer la colonne, vérifier le pH du tampon (±0.2), réduire le volume d'injection, vérifier les raccords
Dérive de la ligne de base
Causes : Phase mobile contaminée, gradient, température instable
Solution : Dégazer la phase, filtrer à 0.22 µm, stabiliser la température de la colonne, rincer le système
Aucun pic
Causes : Mauvaise longueur d'onde, la substance n'élue pas, décomposition thermique, mauvaise phase
Solution : Vérifiez λmax, allongez le gradient, abaissez la température, changez la phase mobile
Pics fantômes (ghost peaks)
Causes : Contamination du système, effet mémoire (carry-over), flacons contaminés
Solution : Nettoyer le système (MeOH/H₂O), utiliser des flacons neufs, injecter un blanc
Faible récupération
Causes : Adsorption sur les parois, extraction insuffisante, décomposition
Solution : Ajoutez un IS, silanisez la verrerie, optimisez l'extraction, vérifiez la stabilité

Sources : Snyder, Kirkland & Dolan ↗, Waters ↗

Guide complet de la méthode HPLC Évalué par les pairs

Scénarios spécifiques à la molécule, dépannage et références bibliographiques

Molecular Predictor

Predicted parameters for this molecule (CAS 71-36-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
3.45 min
Range: 2.42 – 4.49
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 6.746 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

⚠️ Predykcje oparte na modelach chemometrycznych — require validation against an actual measurement. Confidence: low/medium/high depending on the available descriptors.

Vrai problème de chimiste

Pressure too high — what next?

Pressure rises to 400 bar (max 300 for this column). The system is blaring an alarm. Do you shut the pump down? Yes/no?

Comment nous résolvons cela

1

Exact Solvent List

Name + CAS + Grade + Role in method

2

Grade Explanations

HPLC vs LC-MS vs Far UV — when to use which

3

Consumption Calculator

4

Shopping List

One-click add to cart

Calculateur interactif

Deep Education

Comprendre la chimie de la phase mobile

Why Acetonitrile vs Methanol?
PropertyAcetonitrile (ACN)Methanol (MeOH)
Viscosity (20°C)0.37 cP0.59 cP (+59%)
Back Pressure~150 bar~210 bar (+40%)
UV Cutoff190 nm205 nm
Elution StrengthStrongerWeaker
Price (typical)115 PLN/L70 PLN/L (-39%)
Van Deemter Equation Impact

H = A + B/u + Cu

Higher viscosity (MeOH) → lower optimal flow rate → longer runtime.

Buffer Selection: Why NH₄HCO₃?
  • Volatile: MS-compatible (evaporates without residue)
  • pH range: 6.5–8.5 (ideal for most organic acids)
  • Shelf life: 4 weeks @ 4°C (make fresh weekly)
  • Concentration: 10 mM optimal (higher = ion suppression in MS)

Common Mistake: Using old buffer (>1 week room temp) = pH drift + microbial growth → ghost peaks.

Cost Savings Calculator

How much you save by using naszej metody zamiast alternatyw? Kwartalne koszty labu HPLC.

1. Solwenty — ACN vs MeOH

Nasza (ACN)Alternatywa (MeOH)
Cena/L115 PLN70 PLN
Runtime/sample23 min32 min (+40%)
Back pressure150 bar210 bar
Solwent/sample~130 mL~180 mL
Koszt/sample~5 PLN~4.5 PLN
Czas/sample23 min32 min
Czas pracy chemika
Total/quarter

2. Kolumna — z guard vs bez

Nasza (z guard)Bez guard
Guard column200 PLN / 100 inj
Main column lifetime2000 inj500 inj
Columns / quarter
Guards / quarter
Downtime wymiany (h)
Total/quarter

3. Method development — SOP vs scratch

Nasza (SOP template)Custom dev
Initial setup1 h (use template)40 h (screening of phases, columns, gradients)
Walidacja (ICH Q2)8 h24 h
Dokumentacja2 h (edit template)16 h
Ryzyko OOS w Q1~2%~15%
Total (jednorazowo)

4. Fast gradient (high-throughput) — ROI

Fast (5 min)Standard (23 min)
Runtime/sample5 min23 min
Samples/8h shift
Shifts potrzebnych
Koszt pracy
Savings
Total annual savings:

Questions fréquemment posées

0.79 g NH₄HCO₃ (MW 79.06). Dissolve in 900 mL, make up to 1000 mL, check pH = 7.0±0.2.

Source: r/chemistry

Dla logP=0.9 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=74.12, CAS 71-36-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

NIE dla LC-MS (sole w wodzie dest. → piki duchów). OK dla UV-HPLC tylko jeśli filtrujesz 0.22 μm. Bezpiecznie: HPLC grade 9 zł/L.

Source: ResearchGate

Gradient Problem From The Lab

Impurity profiling per ICH Q3

You are developing a stability-indicating method. You have to detect impurities at the 0.05% level. System suitability: Rs ≥ 2.0, LOD 0.01%.

Our Gradient Strategy

  • Initial hold 0–2 min @ 5% B — sample adsorbs on the head
  • Ramp 2–15 min do 95% B — linear, curve 6 (Empower)
  • Final hold 15–20 min @ 95% B — elute strongly retained
  • Re-equilibrate 20–23 min back to 5% B + 5 col.volumes

Gradient Visualizer

Gradient Timeline

#Time%B start%B endDurationSlope (Δ%B/min)Step

Slope & Dwell Volume Test

Slope (Δ%B/min)
Gradient volume (mL)
Dwell vol estimate (mL)
k*·t0 (dla Rs)

💡 Rule of thumb: slope 2-5 %B/min gives the best peak shape · dwell vol = empty tubing from the pump to the column (check a blank run without the column) · k*·t0 ≥ 3 dla Rs ≥ 2.0.

Snyder-Dolan LSS Model

Log k = log kw − S·φ, gdzie φ = fraction B. Optymalny gradient: Δφ ≈ 0.6–0.8 per 5 t0. Dla kolumny 250×4.6mm @ 1 mL/min → t0 ≈ 2 min → gradient 10–12 min.

Questions fréquemment posées

Heurystyka Snydera: start%B = (logP - 1) × 10. Dla logP=2 → start 10% B. Zawsze z 2 min isocratic hold aby pozwolić próbce zaadsorbować.

Source: LCGC

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla butan-1-ol (logP=0.9) → szacunkowe Rt=3.45 min. ±30% wariancja zależnie od dead volume i gradient slope. Walidacja: wstrzyknij standard 10 μg/mL, zmierz Rt rzeczywisty, dostosuj gradient.

Source: Predictive modeling

Linear = płynne odklejanie związku od kolumny = lepszy peak shape (Tf < 1.3). Step gradient daje shock waves = artifacts.

Source: Snyder Seminar

Column Choice Dilemma

Eksport chromatogramu do raportu

Your boss wants a PNG of the chromatogram for a presentation. You only have ChemStation with a .ch file. How to get from .ch → PNG?

Recommended Columns

A

Zorbax Eclipse Plus C18

150×4.6 mm · 3.5 μm · pH 2–9

B

Waters XBridge C18

150×4.6 mm · 3.5 μm · pH 1–12 (high pH)

C

Phenomenex Kinetex C18

100×4.6 mm · 2.6 μm core-shell · fast

Column Lifetime Rules

  • Clean samples: 2000–5000 injections
  • Biological matrix: 500–1000 injections
  • Crude extracts: 100–500 injections
  • Guard column = +4× main column lifetime

Questions fréquemment posées

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=74.12 (CAS 71-36-3) use a standard C18 100 Å column.

Source: Phenomenex Guide

Mała kolumnka (2cm) PRZED główną. Łapie zanieczyszczenia. Koszt 200 PLN, wymiana co 100 wstrzyknięć. Oszczędność: 1600 PLN na lifetime głównej kolumny.

Source: Agilent App Notes

C18 (18 węgli, bardziej lipofilowa) dla logP 0-5. C8 (8 węgli) dla bardzo polarnych (logP <0). C4 dla białek. Twój związek logP~2 → C18.

Source: Phenomenex Knowledge

Detection Gotcha

First gradient — what to do step by step

You click Method Editor and see 10 empty time/%B rows. Where to start? How many points to enter?

DAD Settings

ParameterValueWhy
Wavelength210 nm (primary) + 254 nm (aromatic)Uniwersalne dla COOH/C=O
Bandwidth4 nmBalance of sensitivity vs selectivity
Response time0.5 sZgodne z peak width ~5 s
Reference λ360 nm, bw 100 nmKompensacja baseline drift

Alternative Detectors

  • RID — for compounds without UV absorbance (sugars, polymers). Sensitivity x1000 lower.
  • ELSD — uniwersalny, ale destroys sample (niezgodny z MS).
  • LC-MS/MS — LOD 1 pg, strukturalna potwierdzenie via MRM.
  • CAD — charged aerosol, lepsze od ELSD dla lipid/polar.

Validation Reality Check

DAD drift podczas 16h sequence

Baseline drift 15 mAU/h. 150 injections in the sequence, with a 7% bias for the peaks towards the end. How to eliminate it?

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 1.0 mL/min
Temperatura 30°C 25°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) DAD 210/254 nm
Runtime 23 min 30 min 25 min
Rs (typ.) 2.3 ≥ 2.0 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Questions fréquemment posées

USP : Rs ≥ 2.0. Fix: (1) wolniejszy gradient +30%, (2) niższy flow 0.8 mL/min, (3) dłuższa kolumna 250mm, (4) niższa temp 20°C.

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla butan-1-ol (CAS 71-36-3) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

6× wstrzyknięcie standardu PRZED próbkami. Mierzysz Rs, Tf, RSD, N. Wszystkie muszą być PASS — inaczej nie analizuj. Kryteria: USP .

Source: USP Online

Prep Mistakes That Ruined The Run

Your First HPLC Analysis Ever

Jesteś na 2. roku chemii. Professor powiedział: "Przeanalizuj tę próbkę kwasu benzoesowego". Nigdy nie używałaś HPLC. W labie stoi Agilent 1260, ale nikt nie wie jak go włączyć.

Sample Prep Protocol

  1. Dissolve 10 mg of sample in 10 mL of mobile phase (initial composition)
  2. Sonikuj 5 min → vortex 30 s
  3. Filtruj 0.22 μm PTFE (nie PVDF — adsorbuje!)
  4. Transfer 1 mL do HPLC vial z septum PTFE/silikon
  5. Przechowuj 4°C max 48h

Why Filter 0.22 μm?

Particles >0.22 μm clog the column inlet frit. Pressure rises +50 bar per 100 injections. Column lifetime drops from 2000 to 500 injections. Filter cost: 2 PLN. Column cost: 1800 PLN.

Complete Method PDF

Full protocol with all parameters

SOP Template

GMP-compliant SOP template

Validation Protocol

ICH Q2(R1) validation template

Bibliography (.bib)

All references in BibTeX format

Analyse post-incident — véritables histoires d'échec Enseignements tirés

Véritables mésaventures de chimistes — ce qui s'est passé, ce qui a aidé, ce qu'il faut éviter.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
Ce qui s'est passé :

At first we ran it in the Warsaw lab. Transfer to Kraków: every Rt shifted +0.8 min, Rs borderline at 1.9-2.1. Investigation: buffers from different manufacturers (Merck vs Sigma-Aldrich) differed by 0.2 in pH. 6 weeks of transfer revalidation.

💡 Lekcja:

Transfer requires a SPEC for the buffer (manufacturer, grade, LOT). Not just „NH4HCO3 10 mM pH 7.0". Run a preliminary system suitability on the new instrument before the full transfer.

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Ce qui s'est passé :

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Ask about this method

Bonjour — je suis entraîné sur tous les scénarios, la FAQ et la littérature de cette méthode. Demandez-moi ce que vous voulez.

Share your scenario

Do you have experience with this method? A problem you solved? A mishap you want to spare others? Write to us — after moderator approval it will appear here as „real case".

0 / 1500 characters
🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 71-36-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
2-Methyl-1,3-Propanediol (MPO)
Ta sama kategoria · Ta sama kategoria produktu
PEG (350/400/600/800/1000/2000)
Ta sama kategoria · Ta sama kategoria produktu
PPG (400/700/1000/2000/3000/4000)
Ta sama kategoria · Ta sama kategoria produktu
1,1′-Oxydi-2-propanol
Ta sama kategoria · Ta sama kategoria produktu
🧪
N-Hexyl alcohol
Ta sama kategoria · Ta sama kategoria produktu
📄 Certificats d'analyse (CoA) CAS 71-36-3 aucun MolGod_COA_2

Aucun certificat pour ce produit dans la base de données.

📚 Références scientifiques (Chicago Author-Date) — cliquez pour développer

Normes de gestion des lots et de certification en laboratoire — 13 sources indépendantes (ICH Q1/Q3/Q6/Q7/Q10 + ISO 17025 + WHO TRS + 21 CFR 211 + EMA + USP + Ph.Eur. + PIC/S + IPEC-PQG).

  1. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. [lien ↗] — GMP for APIs — adopted by EMA, FDA, MHLW
  2. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. [lien ↗] — Lab accreditation standard underpinning every CoA
  3. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. [lien ↗] — WHO TRS No. 957 — global reference for GMP
  4. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. [lien ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [lien ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [lien ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [lien ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [lien ↗] — US legal mandate (Subpart J — Records and Reports)
  9. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. [lien ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [lien ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [lien ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [lien ↗] — Cross-recognized GMP for 54 inspectorates worldwide
  13. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. [lien ↗] — Excipient-grade CoA standard for non-API ingredients
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

Bulk orders? Contact us.

Bibliographie (étendue) (3)

  1. ★★★★☆ OPENLIBRARY 🔓 LIBRE International Program on Chemical Safety, United Nations Environment Programme, International Labour Organisation, World Health Organization. 1987. "1-Butanol health and safety guide." World Health Organization. lien [consulté: 2026-09-21] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 LIBRE ❓ non vérifié Lee, Ivan C., St. Clair, Jeffrey G., Gamson, Adam S.. 2011. "Catalytic Oxidative Dehydration of Butanol Isomers: 1-Butanol, 2-Butanol, and Isobutanol.". https://doi.org/10.21236/ada550017. lien [consulté: 2026-09-23] CC0 (metadata)
  3. ★☆☆☆☆ OPENLIBRARY 🔓 LIBRE Anonymous. 1995. "Truck transport of hazardous chemicals, 1-Butanol." U.S. Dept. of Transportation, Research and Special Programs Administration, John A. Volpe National Transportation Systems Center. lien [consulté: 2026-09-21] CC0 (metadata)
Données de PubChemSource : PubChem (NIH) · ChEMBL
📤 Intégrez cette molécule sur votre site

Vous avez un blog, un forum ou un service scientifique ? Intégrez la molécule 3D interactive sur votre site — chacun de vos lecteurs la verra, avec en dessous un lien vers notre boutique où il peut acheter le réactif.

🔗 Code HTML iframe (le plus simple — fonctionne partout)

Copiez et collez dans l'éditeur HTML de votre site :

Ajustez width et height à votre mise en page.

⚙ WordPress Shortcode (pour d'autres boutiques avec MOL-GOD)

🌐 Lien direct (pour e-mails, chats, LinkedIn, Twitter)

LinkedIn Twitter/X Facebook
QR code CAS 71-36-3

📱 QR code (pour l'impression sur flyers / étiquettes / catalogues)

Placez-le dans un catalogue de produits, sur une étiquette de flacon ou un flyer. Le client le scanne — il voit la molécule 3D sur son téléphone, avec un lien vers votre boutique.

⬇ Télécharger le PNG

🖼 Open Graph image (pour les balises meta des réseaux sociaux)

En partageant le lien, Facebook/LinkedIn/Discord récupérera automatiquement l'aperçu de l'image :

Preview
📋 Licence : L'intégration conserve un lien retour vers Eapearl Chemical (requis — la boutique est la source des données). Les données chimiques proviennent de PubChem (CC0 — domaine public). L'intégration est GRATUITE pour un usage éducatif, commercial et de loisir.
📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 122 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 71-36-3. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. NIST. n.d. NIST Chemistry WebBook: CAS 71-36-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=71-36-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 71-36-3. Tsukuba, Japan: National Institute of Advanced Industrial Science and Technology. https://sdbs.db.aist.go.jp/.
  3. Linstrom, Peter J., and William G. Mallard, eds. n.d. NIST Chemistry WebBook: NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. https://doi.org/10.18434/T4D303.
  4. PubChem. n.d. PubChem Compound Summary: CAS 71-36-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=71-36-3.

📐 Normes / Lignes directrices

  1. ICH. 2003. "Stability Testing of New Drug Substances and Products: Q1A(R2)." Geneva: International Council for Harmonisation of Technical Requirements for Pharmaceuticals for Human Use. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  2. National Fire Protection Association (NFPA). 2024. "NFPA 30: Flammable and Combustible Liquids Code." NFPA, Quincy, MA. https://www.nfpa.org/codes-and-standards/all-codes-and-standards/list-of-codes-and-standards/detail?code=30.
  3. Occupational Safety and Health Administration (OSHA). 2023. "29 CFR 1910.106 — Flammable Liquids." U.S. Department of Labor, Federal Register. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.106.
  4. European Chemicals Agency (ECHA). 2024. "Annex VI to Regulation (EC) No 1272/2008 (CLP) — Harmonised Classification and Labelling." ECHA, Helsinki / Official Journal of the European Union. https://echa.europa.eu/regulations/clp/clp-classification.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
  9. Occupational Safety and Health Administration (OSHA). 2011. "Personal Protective Equipment — General requirements." U.S. Department of Labor — 29 CFR 1910.132. https://www.osha.gov/laws-regs/regulations/standardnumber/1910/1910.132.

📖 Livres

  1. Hansen, Charles M. 2007. Hansen Solubility Parameters: A User's Handbook, 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/Hansen-Solubility-Parameters-A-Users-Handbook/Hansen/p/book/9780849372483.
  2. Barton, Allan F. M. 1991. CRC Handbook of Solubility Parameters and Other Cohesion Parameters: 2nd ed.. Boca Raton, FL: CRC Press. https://www.routledge.com/CRC-Handbook-of-Solubility-Parameters-and-Other-Cohesion-Parameters/Barton/p/book/9780849301766.
  3. Connors, Kenneth A., Gordon L. Amidon, and Valentino J. Stella. 1986. Chemical Stability of Pharmaceuticals: A Handbook for Pharmacists, 2nd ed.. New York: Wiley. https://doi.org/10.1002/0471734683.
  4. Rumble, John R., ed. 2019. CRC Handbook of Chemistry and Physics: 100th Edition. Boca Raton, FL: CRC Press. https://hbcp.chemnetbase.com/.
  5. Urben, Peter G. 2017. Bretherick's Handbook of Reactive Chemical Hazards, 8th Edition. Academic Press / Elsevier, Oxford. https://www.sciencedirect.com/book/9780081010594.

📄 Articles scientifiques (évalués par les pairs)

  1. Stefanis, Emmanuel, and Costas Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." International Journal of Thermophysics 29: 568-585. https://doi.org/10.1007/s10765-008-0415-z.
  2. Stoll, Vincent S., and John S. Blanchard. 1990. "Buffers: Principles and Practice: In Methods in Enzymology, vol. 182." San Diego: Academic Press. https://doi.org/10.1016/0076-6879(90)82008-P.

🌐 Sites web

  1. ECHA. 2023. "Guidance on the Application of the CLP Criteria." European Chemicals Agency. https://echa.europa.eu/guidance-documents/guidance-on-clp.
  2. European Parliament. 2006. "Regulation (EC) No 1907/2006 (REACH)." Official Journal of the European Union L 396: 1–849.
  3. ECHA. 2023. "Candidate List of Substances of Very High Concern for Authorisation." European Chemicals Agency. https://echa.europa.eu/candidate-list-table.
  4. European Parliament. 2008. "Regulation (EC) No 1272/2008 on Classification, Labelling and Packaging of Substances and Mixtures (CLP)." Official Journal of the European Union L 353: 1–1355.
  5. ECHA. 2017. "Guidance on the Compilation of Safety Data Sheets." Version 3.1. European Chemicals Agency. ECHA-17-G-01-EN. https://echa.europa.eu/documents/10162/23047722/sds_en.pdf.
  6. ECHA. 2022. "Restrictions Under REACH — Annex XVII." European Chemicals Agency. https://echa.europa.eu/substances-restricted-under-reach.
  7. United Nations. 2021. Globally Harmonized System of Classification and Labelling of Chemicals (GHS). 9th revised ed. ST/SG/AC.10/30/Rev.9. New York and Geneva: United Nations. https://unece.org/ghs-rev9-2021.
  8. ECHA. 2020. "Understanding REACH." European Chemicals Agency. https://echa.europa.eu/regulations/reach/understanding-reach.
  9. Yaws Handbook 2nd ed. (2014). n.d. "Yaws Handbook 2nd ed. (2014): CAS 71-36-3."
  10. ECHA — Zalacznik VI do CLP (klasyfikacja zharmonizowana, ATP 23; 2026-07-07) https://echa.europa.eu/information-on-chemicals/annex-vi-to-clp.
  11. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley.
  12. Schoenmakers, Peter J.. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier.
  13. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley.
  14. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. https://doi.org/10.1016/j.chroma.2008.10.005.
  15. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094.
  16. Dong, Michael W.. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793.
  17. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026.
  18. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. https://doi.org/10.1021/acs.analchem.6b03506.
  19. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199. https://www.chromatographyonline.com/view/when-modify-method-conditions.
  20. Meyer, Veronika R.. 2010. Practical High-Performance Liquid Chromatography. Wiley.
  21. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." https://doi.org/10.1016/0009-2509(56)80003-1.
  22. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory." Marcel Dekker.
  23. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." https://doi.org/10.1016/S0021-9673(97)00376-2.
  24. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." https://doi.org/10.1002/jssc.200700026.
  25. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." https://doi.org/10.1016/j.chroma.2008.11.094.
  26. Knox, John H.. 1977. "Practical aspects of LC theory." https://doi.org/10.1093/chromsci/15.9.352.
  27. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development." Wiley.
  28. Engelhardt, Heinz. 2014. "100 Years of Chromatography." Wiley-VCH.
  29. Sadek, Paul C.. 2002. "The HPLC Solvent Guide." Wiley-Interscience.
  30. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." https://doi.org/10.1093/chromsci/16.6.223.
  31. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry." Wiley-VCH.
  32. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." https://doi.org/10.1021/ie980212h.
  33. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography." Wiley.
  34. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." https://doi.org/10.1093/chromsci/47.8.645.
  35. USP General Chapter <621>. 2024. "Chromatography." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
  36. International Council for Harmonisation (ICH). 2023. "Validation of Analytical Procedures Q2(R2)." ICH Expert Working Group. https://database.ich.org/sites/default/files/ICH_Q2-R2_Document_Step4_Guideline_2023_1101.pdf.
  37. Foley, Joe P., and John G. Dorsey. 1983. "Equations for calculation of chromatographic figures of merit for ideal and skewed peaks." https://doi.org/10.1021/ac00255a033.
  38. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." Wiley. https://doi.org/10.1002/9780470508183.
  39. Dolan, John W.. 2003. "Peak tailing and resolution." https://www.chromatographyonline.com/view/peak-tailing-and-resolution.
  40. Vivó-Truyols, Gabriel, and Hans-Gerd Janssen. 2010. "Probabilistic approach to peak deconvolution in chromatography." https://doi.org/10.1021/ac101742z.
  41. Kromidas, Stavros. 2017. "HPLC Made to Measure: A Practical Handbook for Optimization." Wiley-VCH.
  42. Heyden, Yvan Vander, et al.. 2009. "Robustness of pharmaceutical liquid chromatographic methods." https://doi.org/10.1016/j.jchromb.2008.10.052.
  43. United States Pharmacopeial Convention. 2024. "USP <621> Chromatography." In United States Pharmacopeia and National Formulary, USP 47-NF 42. Rockville, MD: USP. https://www.uspnf.com/.
  44. European Pharmacopoeia Commission. 2024. "2.2.46 Chromatographic Separation Techniques." In European Pharmacopoeia, 11th ed. Strasbourg: Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  45. International Council for Harmonisation (ICH). 2022. "ICH Q2(R2): Validation of Analytical Procedures." International Council for Harmonisation. https://database.ich.org/sites/default/files/ICH_Q2%28R2%29_Guideline_2022_1130.pdf.
  46. International Council for Harmonisation (ICH). 1996. "ICH Q3A: Impurities in New Drug Substances." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  47. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General Requirements for the Competence of Testing and Calibration Laboratories." Geneva: ISO. https://www.iso.org/standard/66912.html.
  48. Kolthoff, Izaak Maurits, and Philip J. Elving, eds. 1978. Treatise on Analytical Chemistry, Part I: Theory and Practice. 2nd ed. New York: Wiley-Interscience.
  49. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2018. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning.
  50. Christian, Gary D., Purnendu K. Dasgupta, and Kevin A. Schug. 2014. Analytical Chemistry. 7th ed. Hoboken, NJ: Wiley.
  51. EURACHEM/CITAC. 2012. "Quantifying Uncertainty in Analytical Measurement." 3rd ed. EURACHEM/CITAC Guide CG 4. https://www.eurachem.org/images/stories/Guides/pdf/QUAM2012_P1.pdf.
  52. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. "Introduction to Modern Liquid Chromatography." John Wiley & Sons. https://doi.org/10.1002/9780470508183.
  53. Dolan, John W.. 2003. "How much resolution is enough?." https://www.chromatographyonline.com/view/how-much-resolution-enough.
  54. USP General Chapter <621>. 2024. "Chromatography (System Suitability section)." United States Pharmacopeial Convention. https://www.usp.org/harmonization-standards/pdg/general-chapters/chromatography.
  55. US Food and Drug Administration (FDA). 2018. "Reviewer Guidance: Validation of Chromatographic Methods." US Food and Drug Administration. https://www.fda.gov/media/74954/download.
  56. Rozet, Eric, et al.. 2013. "Analysis of recent pharmaceutical regulatory documents on analytical method validation." https://doi.org/10.1016/j.chroma.2007.03.111.
  57. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
  58. Kazakevich, Yuri V., and Rosario LoBrutto, eds.. 2007. "HPLC for Pharmaceutical Scientists." Wiley-Interscience. https://doi.org/10.1002/9780470087954.
  59. AOAC International. 2016. "Appendix F: Guidelines for Standard Method Performance Requirements." AOAC INTERNATIONAL. https://www.aoac.org/wp-content/uploads/2019/08/app_f.pdf.
  60. International Organization for Standardization. 1994. "ISO 5725-2:1994 Accuracy (Trueness and Precision) of Measurement Methods and Results — Part 2: Basic Method for the Determination of Repeatability and Reproducibility of a Standard Measurement Method." Geneva: ISO. https://www.iso.org/standard/11834.html.
  61. Heckert, N. A., and J. J. Filliben. 2003. "NIST/SEMATECH e-Handbook of Statistical Methods." NIST Handbook 151. Gaithersburg, MD: National Institute of Standards and Technology. https://www.itl.nist.gov/div898/handbook/.
  62. Grubbs, Frank E. 1950. "Sample Criteria for Testing Outlying Observations." Annals of Mathematical Statistics 21 (1): 27–58.
  63. Dixon, Wilfrid J. 1950. "Analysis of Extreme Values." Annals of Mathematical Statistics 21 (4): 488–506.
  64. Snedecor, George W., and William G. Cochran. 1989. Statistical Methods. 8th ed. Ames, IA: Iowa State University Press.
  65. Student [William Sealy Gosset]. 1908. "The Probable Error of a Mean." Biometrika 6 (1): 1–25.
  66. International Organization for Standardization. 2005. "ISO 3534-1:2006 Statistics — Vocabulary and Symbols — Part 1: General Statistical Terms and Terms Used in Probability." Geneva: ISO. https://www.iso.org/standard/40145.html.
  67. Thompson, Michael, Stephen L. R. Ellison, and Roger Wood. 2002. "Harmonized Guidelines for Single-Laboratory Validation of Methods of Analysis." Pure and Applied Chemistry 74 (5): 835–855.
  68. United Nations Economic Commission for Europe. 2024. European Agreement Concerning the International Carriage of Dangerous Goods by Road (ADR), Applicable as from 1 January 2025 (ECE/TRANS/352). Geneva: UNECE. https://unece.org/transport/dangerous-goods/adr-2025-edition.
  69. International Air Transport Association. 2026. Dangerous Goods Regulations (DGR). 67th ed. Montreal: IATA. https://www.iata.org/en/programs/cargo/dgr/.
  70. International Maritime Organization. 2024. International Maritime Dangerous Goods (IMDG) Code, 2024 Edition (Amendment 42-24). London: IMO. https://www.imo.org/en/OurWork/Safety/Pages/DangerousGoods-default.aspx.
  71. United Nations. 2025. Recommendations on the Transport of Dangerous Goods: Model Regulations (Orange Book). 24th revised ed. ST/SG/AC.10/1/Rev.24. New York and Geneva: United Nations. https://unece.org/transport/dangerous-goods/un-model-regulations.
  72. International Civil Aviation Organization. 2025. Technical Instructions for the Safe Transport of Dangerous Goods by Air (Doc 9284). 2025–2026 ed. Montreal: ICAO. https://www.icao.int/safety/DangerousGoods/Pages/technical-instructions.aspx.
  73. International Conference on Harmonisation (ICH). 2005. "Validation of Analytical Procedures: Text and Methodology Q2(R1)." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q2%28R1%29%20Guideline.pdf.
  74. United States Pharmacopeia (USP) Convention. 2024. "USP General Chapter <621> Chromatography." USP. https://www.usp.org/sites/default/files/usp/document/harmonization/gen-chapter/g05_pf_30_4_2004.pdf.
  75. European Medicines Agency (EMA). 2011. "Guideline on bioanalytical method validation EMEA/CHMP/EWP/192217/2009." EMA Committee for Medicinal Products for Human Use. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-bioanalytical-method-validation_en.pdf.
  76. European Commission. 2014. "Commission Decision 2014/955/EU on the list of waste pursuant to Directive 2008/98/EC." Official Journal of the European Union. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32014D0955.
  77. Ministry of Climate and Environment of the Republic of Poland. 2020. "Regulation of the Minister of Climate of 2 January 2020 on the waste catalogue." Journal of Laws of the Republic of Poland 2020 item 10. https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20200000010.
  78. Główny Inspektorat Ochrony Środowiska (GIOŚ) [Chief Inspectorate of Environmental Protection]. 2024. "Baza Danych O Odpadach (BDO) — Waste disposal company registration system." Ministry of Climate and Environment. https://bdo.mos.gov.pl/.
  79. Poland — Sejm RP. 2012. "Act of 14 December 2012 on waste." Dz.U. 2013 item 21 (as amended). https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20130000021.
  80. Furr, A. Keith, ed.. 2000. "CRC Handbook of Laboratory Safety." CRC Press.
  81. Pohanish, Richard P.. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." Elsevier.
  82. Lewis, Richard J.. 2012. "Sax's Dangerous Properties of Industrial Materials." Wiley.
  83. NIOSH. 2024. "Pocket Guide to Chemical Hazards." U.S. Department of Health and Human Services. https://www.cdc.gov/niosh/npg/.
  84. OSHA. 2024. "Occupational Chemical Database — Hazardous Waste Operations (HAZWOPER)." Occupational Safety and Health Administration. https://www.osha.gov/chemicaldata.
  85. European Parliament and Council. 2008. "Directive 2008/98/EC on waste (Waste Framework Directive)." Official Journal of the European Union L 312/3. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008L0098.
  86. European Parliament and Council. 2009. "Regulation (EC) No 1272/2008 (CLP) on classification, labelling and packaging of substances and mixtures." Official Journal of the European Union L 353. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272.
  87. United Nations Economic Commission for Europe (UNECE). 2023. "European Agreement concerning the International Carriage of Dangerous Goods by Road (ADR 2025)." UNECE. https://unece.org/transport/standards/transport/dangerous-goods/adr-2025.
  88. IPCS INCHEM. 2024. "International Programme on Chemical Safety — Waste Management Guidelines." WHO/UNEP/ILO. https://www.inchem.org/.
  89. European Parliament and Council. 2006. "Regulation (EC) No 1013/2006 on Shipments of Waste." Official Journal of the European Union L 190: 1–98. https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32006R1013.
  90. International Council for Harmonisation (ICH). 2000. "Q7 Good Manufacturing Practice Guide for Active Pharmaceutical Ingredients." ICH Expert Working Group. https://database.ich.org/sites/default/files/Q7%20Guideline.pdf.
  91. International Organization for Standardization. 2017. "ISO/IEC 17025:2017 General requirements for the competence of testing and calibration laboratories." ISO. https://www.iso.org/standard/66912.html.
  92. World Health Organization. 2010. "WHO Good Manufacturing Practices for Pharmaceutical Products: Main Principles (WHO Technical Report Series No. 957, Annex 3)." WHO Press. https://www.who.int/publications/m/item/trs957-annex3.
  93. International Council for Harmonisation (ICH). 2003. "ICH Q1A(R2): Stability Testing of New Drug Substances and Products." International Council for Harmonisation. https://database.ich.org/sites/default/files/Q1A%28R2%29%20Guideline.pdf.
  94. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. https://database.ich.org/sites/default/files/Q3A%28R2%29%20Guideline.pdf.
  95. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. https://database.ich.org/sites/default/files/Q6A%20Guideline.pdf.
  96. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. https://database.ich.org/sites/default/files/Q10%20Guideline.pdf.
  97. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. https://www.ecfr.gov/current/title-21/chapter-I/subchapter-C/part-211.
  98. European Medicines Agency. 2014. "Guideline on Process Validation for Finished Products — Information and Data to Be Provided EMA/CHMP/CVMP/QWP/BWP/70278/2012." European Medicines Agency. https://www.ema.europa.eu/en/documents/scientific-guideline/guideline-process-validation-finished-products-information-data-be-provided-regulatory-submissions-revision-1_en.pdf.
  99. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. https://www.uspnf.com/.
  100. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. https://www.edqm.eu/en/european-pharmacopoeia-ph-eur-11th-edition.
  101. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. https://picscheme.org/en/publications.
  102. International Pharmaceutical Excipients Council (IPEC) and Pharmaceutical Quality Group (PQG). 2017. "Joint IPEC-PQG Good Manufacturing Practices Guide for Pharmaceutical Excipients." IPEC-Americas. https://ipecamericas.org/sites/default/files/IPECPQGGMPGuide2017.pdf.
📥 Télécharger BibTeX📥 Télécharger RISImport dans Zotero/Mendeley/EndNote/Papers.