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

N-Hexane

n-Hexane

CAS 110-54-3 EC 203-777-6 C6H14 Precursor CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v1 · 22.09.2026

Specification

Product Namen-Hexane
Other Namesn-Hexane
CAS No.110-54-3
EINECS No.203-777-6
MFC6H14
Molecular weight86.18
Purity≥99.0%
AppearanceColorless, transparent and highly volatile liquid
Density0.659 g/cm³
Melting point-95.3 °C
Boiling point68.7 °C
Solubility-22 °C

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 GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard GHS pictogram GHS09 — Hazardous to the environment

Danger

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

  • H225 Highly flammable liquid and vapour
  • H361f Suspected of damaging fertility
  • H304 May be fatal if swallowed and enters airways
  • H336 May cause drowsiness or dizziness
  • H373 May cause damage to organs through prolonged or repeated exposure
  • H315 Causes skin irritation
  • H411 Toxic to aquatic life with long lasting effects
Precautionary statements (1)
  • P203 Obtain, read and follow all safety instructions before use

European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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

Drum180 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
N-Hexane
N-Hexane
N-Hexane
N-Hexane
N-Hexane

n-Hexane (Hexane) Food grade / Industrial grade / Chromatography pure full series supplier | Provides solutions for vegetable oil extraction, rubber chemical industry, polymer reactions, precision cleaning, chromatographic analysis, etc.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, strictly adheres to all national laws and regulations regarding the management of hazardous chemicals. We are committed to providing our customers with high-quality, stable and reliable n-Hexane products. We emphasize its core value as an efficient, low-toxicity, and lowest-boiling-point straight-chain alkanol solvent. At the same time, safety, compliance, and sustainability are placed at the top of our operational priorities. 

Product Introduction 

Hexane (n-Hexane) is a colorless and transparent liquid with a high degree of volatility and a slight smell of gasoline. Its molecular formula is C₆H₁₄ and its molecular weight is 86.18. As one of the simplest straight-chain saturated hydrocarbons (alkanes), n-Hexane, due to its excellent non-polar solubility, extremely low boiling point, moderate toxicity and price advantage, has become an indispensable key solvent in fields such as vegetable oil extraction, rubber chemistry, polymer reactions, precision cleaning and chromatographic analysis. However, its neurotoxicity must be strictly prevented during operation.

The core value of n-hexane lies in its outstanding non-polar solubility, extremely fast evaporation rate, high purity, and relatively economical cost.

Efficient extraction of vegetable oils (the main application field):

Extraction solvent: It is the preferred solvent for industrial extraction of vegetable oils such as soybeans, rapeseeds, peanuts, and corn germ. It has strong oil solubility, good selectivity, and a low boiling point, making it easy to recover, which can significantly increase the oil yield and economic benefits. In this field, food-grade n-hexane must be used, strictly complying with food safety national standards.

Extraction of flavor and fragrance: Also used for the extraction of effective components such as natural fragrances and plant essential oils.

Rubber and adhesive industry:

Key solvent: It is an important solvent for the production of rubber adhesives (such as shoe adhesives, polyurethane adhesives), universal adhesives, pressure-sensitive adhesives, etc., providing rapid drying and good bonding performance.

Rubber processing: Used for bonding, cleaning, and some processing aids of rubber products.

Polymer reactions and chemical synthesis:

Polymer solvent: In the solution polymerization process of polyethylene and polypropylene, it serves as an inert reaction solvent and diluent.

Organic synthesis: Used as a medium for organic reactions or for the synthesis of chemicals such as adipic acid.

Precision industry and electronic cleaning:

Cleaning agent: High-purity (food grade) n-hexane, due to its rapid evaporation and no residue characteristics, is used for cleaning in the manufacturing processes of precision optical components, electronic parts, and liquid crystal panels, removing grease and contaminants.

Coatings, inks, and degreasers:

Fast-drying diluent: Used in the formulation of certain fast-drying coatings and inks.

Degreasing cleaning: Used for the degreasing of metal parts and mechanical equipment surfaces.

Research, chromatographic analysis, and detection:

Chromatographic solvent: Chromatographically pure n-hexane is a commonly used mobile phase and sample diluent in gas chromatography (GC) and high-performance liquid chromatography (HPLC) analyses, especially suitable for the analysis of pesticide residues, lipid components, etc. General laboratory solvent: Used for various physical and chemical tests and experiments.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Delivery&Payment method

n-Hexane (Hexane) - A full range of suppliers for food grade/industrial grade/chromatography grade products. High purity, low toxicity, customized services available.

Frequently asked

In what packaging is n-Hexane shipped?

Standard formats are Drum (180 kg), IBC Drum (1127 kg), ISO tank (20ft) (24–26 m³), ISO tank (40ft) (48–50 m³). Other packaging can be arranged for full-container orders.

Is a safety data sheet available for n-Hexane?

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 ≥99.0%. Tighter specifications are confirmed against the production batch before shipment.

Related products

🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D Hexane, CAS 110-54-3, formule brute C6H14, masse molaire 86.18 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 110-54-3MolGod_PROPHUB_MAIN
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C6H14
MW : 86.18 g/mol
CAS : 110-54-3

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) 1.3749 20 °C, D-line Reid, Prausnitz, Poling 4th ed. (1987)
🔬 Propriétés avancées

Identifiants chimiques

SMILES: CCCCCC

Sources de données : Reid, Prausnitz, Poling 4th ed. (1987) (ISBN 9780070517998)

Dernière mise à jour : non confirmée

Aperçu chimique: HexaneMolGod_OVERVIEW_1
Formule bruteC6H14[1]
Masse moléculaire86.18 g/mol[1]
Point de fusion-95.32 °C[1][2][3]
Point d'ébullition68.73 °C (760 mmHg)[1][2][3]
Densité0.6606 g/cm³[1][2]
LogP (lipophilie)3.9[1]
Nom IUPAChexane[1]
SMILESCCCCCC[1]
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]

Synonymes: HEXANE · n-Hexane · 110-54-3 · Skellysolve B · Esani

Sources de données : PubChem (NLM/NIH), Reid, Prausnitz, Poling 4th ed. (1987)
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. DECHEMA, PTB, and BAM. CHEMSAFE - Database of Evaluated Safety Characteristics for the Avoidance of Explosions. Frankfurt am Main: DECHEMA e.V.; Braunschweig/Berlin: Physikalisch-Technische Bundesanstalt and Bundesanstalt fur Materialforschung und -prufung. dotyczy: Point de fusion · Point d'ébullition · Densité
  3. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Point de fusion · Point d'ébullition

RECHERCHE SCIENTIFIQUE

[1]Europe PMC2026
et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
[2]Europe PMC2026
et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059
[3]Europe PMC2026
et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn
[4]Europe PMC2026
et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
[5]Europe PMC2026
et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
[6]Europe PMC2026
et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
[7]Europe PMC2026
et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-02
[8]Europe PMC2026
et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-02
📚 Références scientifiques (Chicago Author-Date) 20 refs · 2 baz

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

Sources : db:Europe PMC (19) · db:arxiv (1)

  1. db:Europe PMC et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  2. db:Europe PMC et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  3. db:Europe PMC et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  4. db:Europe PMC et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  5. db:Europe PMC et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  6. db:Europe PMC et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  7. db:Europe PMC et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  8. db:Europe PMC et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  9. db:Europe PMC et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  10. db:Europe PMC et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  11. db:Europe PMC et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  12. db:Europe PMC et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  13. db:Europe PMC et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  14. db:Europe PMC (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  15. db:Europe PMC et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  16. db:arxiv R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  17. db:Europe PMC et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  18. db:Europe PMC (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  19. db:Europe PMC et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  20. db:Europe PMC et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
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
110-54-3
Formule brute
C6H14
Masse molaire
86.18 g/mol
Nom IUPAC (EN)
hexane
SMILES
CCCCCC
InChIKey
VLKZOEOYAKHREP-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
Filtrer :
Trier :
📈 Chronologie des publications
2024
2025
2026
📡 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
68.8
Temp. topnienia
-95.2
Density
0.66

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

🔍 Identifiants externesMolGod_EXTID_1
13 sur 16 systèmes d'ID81%
Base de donnéesIdentifiantActions
CAS Registry Number110-54-3Ouvrir →
PubChem CID8058[1]Ouvrir →
InChIKeyVLKZOEOYAKHREP-UHFFFAOYSA-N[1]Ouvrir →
InChIInChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3[1]
SMILESCCCCCC[1]
EC Number203-777-6[2]Ouvrir →
ChEMBLCHEMBL15939[3]Ouvrir →
KEGG CompoundC11271Ouvrir →
HMDBHMDB0029600Ouvrir →
ChemSpider7767[4]Ouvrir →
UNII (FDA)2DDG612ED8Ouvrir →
NSC Number (NCI)68472Ouvrir →
WikiData QIDQ150440Ouvrir →

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

📚 Références scientifiques (Chicago Author-Date) (4 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · InChI · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. dotyczy: EC Number
  3. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. dotyczy: ChEMBL
  4. ChemSpider. Royal Society of Chemistry, chemical structure database. dotyczy: ChemSpider
📡 Spectroscopie — CAS 110-54-3MolGod_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 ★★☆☆☆

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 110-54-3?
110-54-3 (CAS 110-54-3) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile ?
What is the CAS number of 110-54-3?
The CAS number for 110-54-3 is 110-54-3. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile ?
How should 110-54-3 be stored?
110-54-3 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: 8058

🔄 Convertisseur d'unités de concentration LIVE MolGod_UNITCONV_1

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

MW : 86.18 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...

🔬 Guide de contrôle de la pureté Contrôle qualité

Vérifiez la pureté du réactif à l'aide de méthodes analytiques normalisées. Sélectionnez une méthode d'essai ci-dessous et saisissez vos résultats de mesure pour un calcul automatisé.

🛡️ Sécurité — CAS 110-54-3MolGod_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
GHS07 — Irritant / nocif
GHS07 Irritant / nocif
GHS08 — Danger pour la santé
GHS08 Danger pour la santé
GHS09 — Danger pour l'environnement
GHS09 Danger pour l'environnement

🚨 Mentions de danger (H)

  • H225 — Liquide et vapeurs très inflammables.
  • H361f — Susceptible de nuire à la fertilité.
  • H304 — Peut être mortel en cas d'ingestion et de pénétration dans les voies respiratoires.
  • H336 — Peut provoquer somnolence ou vertiges.
  • H373 — Risque présumé d'effets graves pour les organes à la suite d'expositions répétées ou d'une exposition prolongée.
  • H315 — Provoque une irritation cutanée.
  • H411 — Toxique pour les organismes aquatiques, entraîne des effets néfastes à long terme.

🛡 Conseils de prudence (P)

  • P203 — Se procurer, lire et suivre toutes les instructions de sécurité avant l’utilisation.

✓ Classification harmonisée conformément à l'annexe VI du règlement CLP (CE) 1272/2008 (classification officielle, contraignante). Numéro d'index : 601-037-00-0.

Référence (Chicago) : European Chemicals Agency. "n-hexane, Index No. 601-037-00-0." 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 : 110-54-3 · 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)
Statut pharmacologique

Prekliniczny

Phase I
Phase II
Phase III
Approuvé

Préclinique — aucune donnée issue d'études sur l'homme.

ChEMBL CHEMBL15939 ↗

🚚 Classification pour le transport (ADR / IATA / IMDG) UN 1208
Numéro UN
UN 1208
Hexanes
Classification de transport selon l'ADR / le Règlement type de l'ONU (numéro ONU, classe et groupe d'emballage ci-dessus). Vérifier l'édition ADR/IMDG/IATA en vigueur à la date d'expédition.
Source: Karta SDS sek.14 (kanon zmaterializowany)

🛣️ ADR Transport routier

Classe:
3
Groupe d'emballage:
II
Désignation d'expédition:
Hexanes
📅 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
Hexane
Formule
C6H14
logP (XLogP3)
3.90
Masse (g/mol)
86.18
Polarité
Hydrophobe (apolaire)

⚠️ 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 = 7..

Solvant Compat. Ra Visuel GC-MS HPLC Applications Références
Water (H₂O)0.013 g/L (pomiar)45.2
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)− Faible21.4
✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)− Faible25.5
✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetone− Faible12.6
✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)− Faible19.0
✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSO− Faible20.5
✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THF− Faible10.5
✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)− Faible11.0
✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)~ Moy.8.7
✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexane+ Bonne0.0
✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluene+ Bonne6.7
✓ 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 110-54-3 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
1 3 0
Santé : 1/4
Inflammabilité : 3/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si Hexane 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
Hexane• n-Hexane / Skellysolve B• IUPAC: hexane• CAS: 110-54-3• EC: 203-777-6• Formule: C6H14• Masse: 86.18 g/molDANGERMENTIONS DE DANGER GHS :H225 H361f H304 H373 H315 H336 H411P203: Se procurer, lire et suivre toutes les instructions de sécurité avantl’utilisation.Réservé à un usage en laboratoire !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.

MW86.2LogP3.9HBD0HBA0RotB3TPSA0 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=86)✗ REOS (MW=86)✗ Lead-like Ro3 (LogP=3.9)
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)
hERG (cardiotox.)✓ non
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. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392
  22. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8
  23. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866
  24. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w
  25. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25
  26. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g
  27. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0
  28. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z
  29. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f
  30. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333
  31. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274
  32. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119
  33. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j
  34. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199
  35. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g
  36. R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al.. (2025). "In Vitro Antibacterial activity of hexane, Chloroform and methanolic extracts of different parts of Acronychia pedunculata grown in Sri Lanka". arXiv (2506.13121v1). https://doi.org/10.21474/ijar01/1364
  37. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1
  38. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443
  39. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11
  40. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899
  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. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  48. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  49. 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.
  50. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  51. 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.
Conseiller de stabilité & durée de conservation Arrhenius
Méthodologie : Arrhenius equation k = A·exp(-Ea/RT). Citation : Connors KA et al. 1986 · ICH Q1A(R2)

Saisissez les conditions de stockage → l'algorithme d'Arrhenius prédira la concentration restante, la demi-vie et une recommandation d'utilisation.

Signes visuels de dégradation :
❄️ Recommandations de conservation
Temperature:
15-25°C
Light:
Ambient
Container:
Metal drum / glass bottle
Incompatible:
Oxidizers
🧪 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 110-54-3MolGod_LITHUB_MAIN
⭐ Principales découvertes (littérature scientifique) 20 publications
🏆 CAS 110-54-3 — multi-criteria ranking (W12): 30% citations · 20% actualité · 20% thème · 15% historique · 15% open access.
  1. #1
    et al. (2025) · 3 Biotech
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 9.15 Mécanisme Citations: 4 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2025) · Chemical Science
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 8.48 Industrie Citations: 2 Open Access DOI ↗ PubMed ↗
  3. #3
    et al. (2024) · Foods
    Pourquoi c'est important : Récente (2024) · open access
    SCORE 8.06 Mécanisme Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2026) · Organic Letters
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.95 Mécanisme Citations: 1 Open Access DOI ↗ PubMed ↗
  5. #5
    et al. (2026) · Chemical Science
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.85 Mécanisme Open Access DOI ↗ PubMed ↗
  6. #6
    Yingyi Lin; Yong Wang; Ying Li (2025) · Food Chemistry: X
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 7.68 Mécanisme Citations: 2 Open Access DOI ↗ PubMed ↗
  7. #7
    et al. (2026) · Applied Microbiology and Biotechnology
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  8. #8
    et al. (2026) · Chemical Science
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  9. #9
    et al. (2026) · ADMET and DMPK
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 7.05 Mécanisme Open Access DOI ↗ PubMed ↗
  10. #10
    et al. (2026) · Journal of Advanced Pharmaceutical Technology & Research
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Pharmacologie Open Access DOI ↗ PubMed ↗
  11. #11
    et al. (2026) · Scientific Reports
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  12. #12
    et al. (2026) · Food Science & Nutrition
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  13. #13
    et al. (2026) · Scientific Reports
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  14. #14
    et al. (2026) · RSC Advances
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  15. #15
    et al. (2026) · In Silico Pharmacology
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  16. #16
    R. D. Nimantha Karunathilaka, Athige Rajith Niloshan Silva, Chathuranga Bharathee Ranaweera et al. (2025) · arXiv (2506.13121v1)
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗
  17. #17
    et al. (2026) · Pharmaceutics
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  18. #18
    et al. (2026) · ACS Materials Letters
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  19. #19
    Marvie Hamel Darbandi; Leslie Michelle M. Dalmacio (2026) · Acta Biochimica Polonica
    Pourquoi c'est important : Récente (2026) · open access
    SCORE 6.25 Mécanisme Open Access DOI ↗ PubMed ↗
  20. #20
    et al. (2025)
    Pourquoi c'est important : Récente (2025) · open access
    SCORE 6.25 Pharmacologie Open Access DOI ↗ PubMed ↗
🔬 HPLC — méthodes et paramètres — CAS 110-54-3MolGod_HPLCHUB_MAIN
🔬 Méthodes HPLC/GC (1 metoda)
📄
Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora
HPLC-FLDIranian Journal of Veterinary Research202290% ✓OAResearch method (specificity, robustness)
Colonne : C18, 19 x 100 mm, 3.5 μm
Phase : used for separation was included of water (A) and acetonitrile supplemented with…
Détection : UV 330 nm
Débit : 4.00 mL/min
Temp. : 20.0 °C
Inj.: 100 μL
Shah-Vardi M, Nazaryanpour E, Nejad-Ebrahimi S, Farzaneh M. Remediation of zearalenone mycotoxin contamination in rumen fluid by phytochemical compounds of Zataria multiflora. Iranian Journal of Veterinary Research. 2022;23:302-309. doi:10.22099/IJVR.2022.39561.5746
Background: Zearalenone (ZEA), which is one of the most prevalent wheat and corn seeds mycotoxins causes acute and chronic toxicities in ruminants, poultry, and aquatic animals. Among commercial toxin binders, only a few active charcoals have the significant ability to adsorb ZEA contamination; nevertheless, active charcoal is not considered a sound additive by the feed industry. Aims:This study aimed to screen and identify the ZEA-degradation compounds of the Zataria multiflora (Shirazi thyme) in the cattle rumen fluid. Methods: In this investigation, essential oil and different extracts (n-hexane, ethyl acetate, and methanol) of the aerial part of Shirazi thyme (at three concentrations of 0.5, 1, and 2 mg/ml) were screened to reduce ZEA contamination conditions (2 µg/ml) in rumen fluid. ZEA-content was analyzed by high-performance liquid chromatography (HPLC) with a fluorescence detector. In addition, Shirazi thyme phytochemical compounds responsible for eliminating ZEA were localized by HPLC-based activity profiling and then identified by mass spectrometry (LC-MS). Results:Both n-hexane and methanol extracts of Z. multiflora, considerably remediated ZEA (63-78%) from rumen fluid. According to HPLC-based activity profiling of Z. multiflora extract and LC-MS analysis, two triterpene compounds, including ursolic and oleanolic acids were introduced as ZEA degradation agents. Conclusion: Z. multiflora could be recommended as a new botanical source, and ursolic and oleanolic acids could be introduced as new phytochemical compounds that degrade ZEA.
Metabolite profilingShirazi thymeTriterpenesZearalenone degradation
📈 Validation de la méthode (ICH Q2)

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

Paramètres selon : ICH Q2(R2) ↗

🔧 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 110-54-3) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
10.95 min
Range: 7.67 – 14.24
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
= 5.802 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

Why does my chromatogram look like a cardiogram?

The baseline jumps ±10 mAU, you see peaks but also „humps" between them. Integration is impossible.

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

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

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=86.18, CAS 110-54-3) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

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

Gradient Problem From The Lab

Optymalizacja nachylenia gradientu (dG)

Your impurities co-elute in a narrow 5-8 min window. The 30 min runtime is too long. How to use Snyder-Dolan LSS for optimisation?

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 Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla hexane (logP=) → szacunkowe Rt=— 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

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

Column Choice Dilemma

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

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

Rule of thumb: analytes MW10000 (proteins) → pore 1000 Å. For MW=86.18 (CAS 110-54-3) 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

Detection Gotcha

What is „system suitability" and do I have to do it?

The teacher said „run an SST". You have no idea what that is. The USP method has a checklist — 4 parameters. Which are critical?

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

10 columns in 2 months — wrong filter

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.
Lesson learned (Marta K., QC supervisor, pharma company, 2025-02-10):
The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

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

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla hexane (CAS 110-54-3) 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

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

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

Dissolving the sample — in what?

Standard in an ampoule. Dissolve it in water? ACN? Methanol? The protocol does not say. The wrong solvent → smeared peaks.

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.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Ce qui s'est passé :

Q1 audit: column cost +340% vs Q4. QA blamed the lab. Investigation: a new operator was using a 0.45 μm filter instead of 0.22 μm. Microparticles got through the guard and were killing the main columns by the 100th injection.

💡 Lekcja:

The filter SOP must be WRITTEN and checked every batch. 0.22 μm is the standard per USP . Cost of the error: 10 columns × 1800 PLN = 18,000 PLN + audit finding.

Peak tailing ruined my results

Anna K., PhD student, Warszawa 2024-03 Poziom 3/5
Ce qui s'est passé :

I ran the method exactly as written. Main peak Tf = 2.8 (should be <1.5). Integration impossible. I repeated it 6× — always tailing.

💡 Lekcja:

Causes: (1) buffer pH 8.2 instead of 7.0, (2) 2-month-old buffer (bacteria!), (3) C8 column instead of C18. Fix: fresh buffer pH 7.0 + switch to C18 → Tf 1.2, Rs 1.9→2.3.

Ask about this method

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🔄 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 110-54-3). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Perchloroethylene (PCE)
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Toluene
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Phthalic anhydride (MA)
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🧪
Ethyl ether
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🧪
LABSA 96%
Ta sama kategoria · Ta sama kategoria produktu
📄 Certificats d'analyse (CoA) CAS 110-54-3 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
📈 Prédicteur de spectre UV-VIS (200-400 nm) λmax 200 nm MolGod_UVVIS_1
0%25%50%75%100%200250300350400200 nmA = ε·c·lA / Aₘₐₓ (%)
Composén-Hexane (UV cutoff)
λmax200 nm
λmin
εmax (M⁻¹·cm⁻¹)
Solvant (requête)water
Solvant (référence)self
Concentration (M)1e-4
Longueur du trajet optique (cm)1
FWHM de la courbe30 nm

Modèle : courbe de Gauss centrée sur λmax avec mise à l'échelle selon la loi de Beer-Lambert A = ε · c · l. Transmittance T = 10^(-A) · 100%.

📚 Références scientifiques (Chicago Author-Date)
  1. et al.. (2026). "Diastereoselective Cyclopropanation with Secondary Diazoacetamides to Access endo-Azabicyclo[3.1.0]hexane-6-carboxamides.". https://doi.org/10.1021/acs.orglett.6c00392 [DOI]
  2. et al.. (2026). "Comparative larvicidal efficacy and phytochemical profiling of selected Solanaceous hexane extracts against Culex pipiens and Aedes aegypti.". https://doi.org/10.1038/s41598-026-68059-8 [DOI]
  3. et al.. (2026). "Extraction of Phospholipids From Crude Rapeseed Oil by n-Hexane/Alcohol System: Effects of Solvent Composition on Extraction Performance and Oil Quality.". https://doi.org/10.1002/fsn3.71866 [DOI]
  4. et al.. (2026). "Comparative chemical and biological study of essential oils and n-hexane extracts of Thymus vulgaris and Thymus serpyllum (Lamiaceae).". https://doi.org/10.1038/s41598-025-33660-w [DOI]
  5. et al.. (2026). "Antioxidant activities and toxicity of dichloromethane and n-hexane extracts of Annona squamosa L. leaves.". https://doi.org/10.4103/japtr.japtr_231_25 [DOI]
  6. et al.. (2026). "Hexane extract of Plumbago europaea L. aerial parts: phytochemical screening and antibacterial activity.". https://doi.org/10.1039/d5ra07370g [DOI]
  7. et al.. (2026). "In silico anticancer, antioxidant and anti-inflammatory study on GC-MS-based profiling of chloroform and hexane extracts of Erigeron multiradiatus.". https://doi.org/10.1007/s40203-026-00645-0 [DOI]
  8. et al.. (2026). "Co-expression, purification, and characterization of an acidophilic and n-hexane-tolerant lipase with its foldase from Burkholderia gladioli Bsp-1.". https://doi.org/10.1007/s00253-026-13788-z [DOI]
  9. et al.. (2026). "Dearomative [2 + 2] photocycloaddition to difluoro bicyclo[2.1.1]hexane bioisosteres.". https://doi.org/10.1039/d6sc03721f [DOI]
  10. et al.. (2026). "Mechanisms of action of the hexane extract of Hypericum brasiliense and its component uliginosin B against drug-resistant Staphylococcus aureus.". https://doi.org/10.5599/admet.3333 [DOI]
  11. et al.. (2026). "Polymeric PLGA Nanoparticles Loaded with Acalypha monostachya Leaf Hexane Extract: A Novel Strategy for Antineoplastic Activity.". https://doi.org/10.3390/pharmaceutics18020274 [DOI]
  12. et al.. (2026). "Discrimination of Hexane Isomers by Temperature Swing Adsorption in a Rigid Aluminum Metal-Organic Framework.". https://doi.org/10.1021/acsmaterialslett.6c00119 [DOI]
  13. et al.. (2026). "Electrochemically driven strain-release dearomative (3 + 2) cyclization for the synthesis of bicyclo[2.1.1]hexane-fused polycyclic spiroindolines.". https://doi.org/10.1039/d6sc01271j [DOI]
  14. (2026). "Differential in vitro and in vivo responses of Akkermansia muciniphila to Odontosoria biflora (Kaulf.) C.Chr. [Lindsaeaceae] hexane extract in diet- and alloxan-induced BALB/c mice.". https://doi.org/10.3389/abp.2026.16199 [DOI]
  15. et al.. (2025). "Confined growth of UiO-66 into ultrahigh-loading membranes for efficient hexane isomer separation.". https://doi.org/10.1039/d5sc04212g [DOI]
  16. et al.. (2025). "Molecular mechanisms underlying the potential anticancer activity of Pulicaria crispa hexane fraction in HCT116 cancer cells.". https://doi.org/10.1007/s13205-025-04423-1 [DOI]
  17. (2025). "Exploring alternative solvents to n-hexane for green extraction of lipid from camellia oil cakes.". https://doi.org/10.1016/j.fochx.2025.102443 [DOI]
  18. et al.. (2025). "Acute and Sub-Chronic Toxicological Evaluation of n-Hexane Fraction of Uvaria chamae Leaves.". https://doi.org/10.21010/ajidv19i2s.11 [DOI]
  19. et al.. (2024). "Assessment of CPME as Sustainable Low VOC Alternative to Hexane: Optimization of Extraction Efficiency and Bioactive Compound Yield from Fenugreek Seed Oil Using Computational and Experimental Methods.". https://doi.org/10.3390/foods13233899 [DOI]
  20. Linstrom, Peter J., and William G. Mallard, eds. 2023. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. [DOI]
  21. Mayerhöfer, Thomas G., Samir Pahlow, and Jürgen Popp. 2020. "The Bouguer-Beer-Lambert Law: Shining Light on the Obscure." ChemPhysChem 21 (18): 2029-2046. [DOI]
  22. Skoog, Douglas A., F. James Holler, and Stanley R. Crouch. 2017. Principles of Instrumental Analysis. 7th ed. Boston: Cengage Learning. ISBN 978-1-305-57721-3.
  23. Lindon, John C., George E. Tranter, and David W. Koppenaal, eds. 2017. "Encyclopedia of Spectroscopy and Spectrometry." 3rd ed. Amsterdam: Academic Press. ISBN 978-0-12-803224-4.
  24. Field, Leslie D., Sev Sternhell, and John R. Kalman. 2013. "Organic Structures from Spectra." 5th ed. Chichester: Wiley. ISBN 978-1-119-96582-6.
  25. Reusch, William. 2013. "Virtual Textbook of Organic Chemistry: Spectroscopy." East Lansing, MI: Michigan State University.
  26. Lampman, Gary M., Donald L. Pavia, George S. Kriz, and James R. Vyvyan. 2010. "Spectroscopy." 4th ed. Belmont, CA: Cengage Learning. ISBN 978-0-495-88992-9.
  27. Kalsi, P. S. 2010. "Spectroscopy of Organic Compounds." 6th ed. New Delhi: New Age International. ISBN 978-81-224-2032-9.
  28. Williams, Dudley H., and Ian Fleming. 2008. "Spectroscopic Methods in Organic Chemistry." 6th ed. London: McGraw-Hill. ISBN 978-0-07-711559-0.
  29. Sadek, Paul C. 2002. The HPLC Solvent Guide. 2nd ed. Hoboken: Wiley. ISBN 978-0-471-41242-2.
  30. Banwell, Colin N., and Elaine M. McCash. 1994. "Fundamentals of Molecular Spectroscopy." 4th ed. London: McGraw-Hill. ISBN 978-0-07-707976-1.
  31. Perkampus, Heinz-Helmut. 1992. UV-VIS Spectroscopy and Its Applications. Berlin: Springer. https://doi.org/10.1007/978-3-642-77479-9.
  32. Fieser, Louis F. 1949. "Extension of Woodward's Rules for Prediction of Conjugated Diene Absorption." Journal of the American Chemical Society 71 (5): 1854-1857. [DOI]
  33. Woodward, Robert B. 1942. "Structure and the Absorption Spectra of Alpha,Beta-Unsaturated Ketones." Journal of the American Chemical Society 64 (1): 72-75. [DOI]
  34. Beer, August. 1852. "Bestimmung der Absorption des rothen Lichts in farbigen Flüssigkeiten." Annalen der Physik und Chemie 86: 78-88. https://doi.org/10.1002/andp.18521620505.
  35. Lambert, Johann Heinrich. 1760. Photometria. Augsburg: Sumptibus Vidae.

📖 The λmax = 200 nm value comes from a database/literature. No independent cross-confirmation (NIST / CrossRef / PubChem) — cross-verification unavailable.

REST: /wp-json/molgod/v1/spectra/uv-vis/110-54-3?solvent=water&path_length_cm=1

☣️ Toxicité (LD50 / LC50) Non classéMolGod_LD50_1
LD50
25000 mg/kg[1]
Gatunek / droga
Rat / doustnie
Klasyfikacja
Practically nontoxic[2][3]
Skala GHS (Acute Toxicity, oral, mg/kg bw):
Cat 1 (≤5)
Cat 2 (5–50)
Cat 3 (50–300)
Cat 4 (300–2000)
Cat 5 (2000–5000)

Source : RTECS MN9275000; Smyth et al. 1962, AIHA J. (1962). CAS 110-54-3.

Les données DL50/CL50 sont fournies à titre indicatif uniquement ; elles ne remplacent ni la fiche de données de sécurité (FDS) ni l'évaluation d'un expert toxicologue. Classification GHS pour la voie orale (mg/kg pc) selon UN GHS, 10e rév. 2023, Annexe 1 §3.1.1.

Bibliographie (Chicago)
  1. NIOSH. Registry of Toxic Effects of Chemical Substances (RTECS). Cincinnati: NIOSH.
  2. United Nations. 2023. "Globally Harmonized System of Classification and Labelling of Chemicals (GHS)." 10th rev. ed. New York: UN.
  3. Hodge, Harold C., and James H. Sterner. 1949. "Tabulation of toxicity classes." American Industrial Hygiene Association Quarterly 10 (4): 93-96.
Further sources (methodology, not cited directly):
  • U.S. EPA. 2024. "ChemView." https://chemview.epa.gov/.
  • Lipnick, Robert L., et al. 1995. "Comparison of the up-and-down, conventional LD50, and fixed-dose acute toxicity procedures." Food and Chemical Toxicology 33 (3): 223-231.
  • ATSDR. 2024. "Toxicological Profiles." Agency for Toxic Substances and Disease Registry. https://www.atsdr.cdc.gov/.
  • Hayes, Wallace, and Claire L. Kruger, eds. 2014. "Hayes' Principles and Methods of Toxicology." 6th ed. CRC Press.
  • Lewis, Richard J. 2012. "Sax's Dangerous Properties of Industrial Materials." 12th ed. Wiley.
  • IARC. 2024. "Monographs on the Evaluation of Carcinogenic Risks to Humans." International Agency for Research on Cancer (per IARC carcinogenicity classification criteria Group 1/2A/2B).
  • Pohanish, Richard P. 2017. "Sittig's Handbook of Toxic and Hazardous Chemicals and Carcinogens." 7th ed. Elsevier.
  • Bingham, Eula, Barbara Cohrssen, and Charles H. Powell, eds. 2012. "Patty's Toxicology." 6th ed. Wiley.
  • WHO. 2023. "Recommended Classification of Pesticides by Hazard." World Health Organization (zgodne z UN GHS Annex 1 §3.1.1).
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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 121 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 110-54-3. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. NIST. n.d. NIST Chemistry WebBook: CAS 110-54-3. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=110-54-3.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 110-54-3. 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 110-54-3. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=110-54-3.

📐 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.

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