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Eapearl Chemical
Dipropylene glycol monobutyl ether, CAS 29911-28-2 — chemical product label

Dipropylene glycol monobutyl ether

DPnB

CAS 29911-28-2 EC 249-951-5 C10H22O3 Ether SDS published CLP Warning

⚠️ Note: This safety data sheet is provided in English; a localized version is being prepared.

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameDipropylene glycol monobutyl ether
Other NamesDPnB
CAS No.29911-28-2
EINECS No.249-951-5
MFC10H22O3
Molecular weight190.28
Purity99.0%
AppearanceColorless liquid
Density0.913g/mLat 25°C (lit.)
Boiling point222-232°C (lit.)
Flashing point205°F
Refractive index40g/L at 25 °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 GHS08 — Health hazard

Warning

Classification source — PubChem C&L (consensus filter, not harmonised)

No harmonised entry exists for this substance; the classification shown is the supplier consensus reported to ECHA and should be confirmed for your intended use.

  • H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statements (1)
  • P260 Do not breathe dust/fume/gas/mist/vapours/spray
Full safety data sheet CLP label (EN)

Substance identity verified against the registry entry on 2026-09-02.

Packaging and shipping

Drum225 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
Dipropylene glycol monobutyl ether
Dipropylene glycol monobutyl ether
Dipropylene glycol monobutyl ether
Dipropylene glycol monobutyl ether

Propylene glycol monopropyl ether (DPnB) is an important member of the propylene glycol ether family. By introducing a butyl chain into its molecular structure, it not only retains the excellent properties of propylene glycol ethers but also possesses a higher boiling point, stronger hydrophobic solubility, slower evaporation rate, and outstanding film-forming and coupling performance. It is an ideal choice for solving the film-forming problem in water-based systems, improving cleaning efficiency, and enhancing formulation stability. It is particularly suitable for application fields that have high requirements for environmental friendliness, safety, and long-term performance.

Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility

Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility

Product Description

Anhui Eapearl Chemical Co., Ltd., as a leading domestic manufacturer and solution provider of propylene glycol ether series products, with profound technical accumulation, advanced production processes and strict quality management system, now introduces to the market a high-performance and environmentally friendly solvent – di-propylene glycol monobutyl ether (DPnB). We are committed to transforming this multi-functional solvent, which has high boiling point, excellent dissolving and coupling capabilities, into a core material that helps customers enhance product performance, optimize production processes and achieve green upgrading. 

Product Core Positioning 

2-Pentanediol monobutyl ether (DPnB) is an important member of the propylene glycol ether family. By introducing a butyl chain into its molecular structure, it not only retains the excellent properties of propylene glycol ethers but also possesses a higher boiling point, stronger hydrophobic solubility, slower evaporation rate, and outstanding film-forming and coupling performance. It is an ideal choice for solving the film-forming problem in water-based systems, improving cleaning efficiency, and enhancing formulation stability. It is particularly suitable for application fields that have high requirements for environmental friendliness, safety, and long-term performance.

Core application value and solutions 

Water-based coatings and industrial paints (core application): As an efficient and environmentally friendly film-forming aid, DPnB can significantly lower the minimum film-forming temperature (MFFT) of water-based emulsions, promote the fusion of polymer particles, and form a dense, continuous, and having excellent gloss, water resistance, and scrub resistance coating. It is widely used in architectural coatings, industrial paints, wood coatings, and adhesive systems. 

Powerful industrial and household cleaning agents: Due to their strong solubility in stubborn dirt such as grease, wax, and resin, as well as the long-lasting contact and penetration time brought by high boiling points, they are key components for preparing heavy dirt cleaning agents, wax removers, degreasers, paint removers, and hard surface cleaners. The cleaning effect is thorough, and the operating window is wide. 

Enhancement of agricultural chemical efficacy: As excellent solvents, emulsifiers and penetration aids, they can effectively dissolve the active ingredients, improve the stability of the emulsified oil, and significantly enhance the wetting, spreading and internal absorption and translocation capabilities of the pesticide solution on the target surface, thereby enhancing the efficacy and utilization rate of herbicides, insecticides, etc. 

Printing ink and electronic chemicals: As a high-performance solvent in solvent-based inks, it provides excellent leveling properties, drying speed and resin compatibility; in the field of electronic chemicals, it can be used to prepare photoresist stripping solutions, cleaning agents, etc. Its high boiling point and chemical stability meet the requirements of precision processing. 

Daily Chemicals and Personal Care: As an efficient coupling agent and emollient in the formula, it can stabilize and enhance the solubility of fragrances, essential oils, and hydrophobic active substances, improve the homogeneity and stability of the system, and give the product a refreshing and non-greasy skin feel. It is commonly used in skin care products, sun protection products, and makeup products. 

The four guarantees of choosing Anhui Yipu Chemical’s DPnB 

High performance and reliability: Our DPnB products undergo strict process control to ensure their core properties such as high boiling point, slow evaporation, and strong film formation remain stable and consistent. This ensures they can effectively address specific pain points of customers in scenarios like water-based system film formation and long-term cleaning. 

Excellent and stable quality: From raw material procurement to product manufacturing, a full-process quality control is implemented. The key indicators such as product purity, moisture content, and color are all superior to industry standards, providing a solid guarantee for customers’ continuous and large-scale production. 

Technical collaboration support: We not only offer high-quality products, but also provide in-depth application support. Our technical team can provide you with comprehensive services such as formula development, process optimization, performance testing, and competitor substitution, enabling us to innovate together with you. 

Supply security and efficiency: Relying on a mature supply chain system and a flexible warehousing and logistics network, we ensure stable and timely supply of goods, and offer safe and convenient delivery solutions ranging from standard packaging to customized transportation.

Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility

Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility

Delivery&Payment method

Dipropylene glycol monobutyl ether(DPnB) provides support for coating film formation, industrial cleaning, and agricultural enhancement applications | Excellent film formation, strong solubility

Frequently asked

In what packaging is Dipropylene glycol monobutyl ether shipped?

Standard formats are Drum (225 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 Dipropylene glycol monobutyl ether?

Yes. A full safety data sheet for CAS 29911-28-2 is published and linked from this page; a signed copy is issued with the shipping documents.

What purity do you supply?

The standard grade is 99.0%. Tighter specifications are confirmed against the production batch before shipment.

Related products

Propylene glycol monomethyl ether (PM)

Propylene glycol monomethyl ether (PM)

PM

CAS 107-98-2 99% Ether SDS Warning
Butyl glycol

Butyl glycol

EGBE

CAS 111-76-2 99.0% Ether SDS Danger
Dipropylene glycol monomethyl ether

Dipropylene glycol monomethyl ether

DPM

CAS 34590-94-8 99.50% Ether SDS Warning
🧬 Visualiseur de molécule 3D
Chargement de la molécule...
Modèle 3D Dipropylene glycol n-butyl ether, CAS 29911-28-2, formule brute C10H22O3, masse molaire 190.28 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 29911-28-2MolGod_PROPHUB_MAIN
📊 Propriétés physicochimiques

Aperçu rapide

Formule : C10H22O3
MW : 190.28 g/mol
CAS : 29911-28-2
🔬 Propriétés avancées

Identifiants chimiques

SMILES: CCCCOCC(C)OCC(C)O

Dernière mise à jour : non confirmée

Aperçu chimique: Dipropylene glycol n-butyl etherMolGod_OVERVIEW_1
Formule bruteC10H22O3[1]
Masse moléculaire190.28 g/mol[1]
LogP (lipophilie)1.4[1]
Nom IUPAC1-(1-butoxypropan-2-yloxy)propan-2-ol[1]
SMILESCCCCOCC(C)OCC(C)O[1]
InChIKeyCUVLMZNMSPJDON-UHFFFAOYSA-N[1]

Sources de données : PubChem (NLM/NIH)
Dernière mise à jour : 2026-09-03

📚 Références scientifiques (Chicago Author-Date) (1 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Formule brute · Masse moléculaire · LogP (lipophilie) · Nom IUPAC · SMILES · InChIKey

RECHERCHE SCIENTIFIQUE

[1]CrossRef2012
Dipropylene Glycol Butyl Ether 29911‐28‐2
(2012). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp36265
Accéder à l'étude complète ↗
[2]CrossRef2004
Dipropylene Glycol Butyl Ether 29911‐28‐2
(2004). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp10698
Accéder à l'étude complète ↗
📚 Références scientifiques (Chicago Author-Date) 2 refs · 1 baz

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

Sources : db:crossref (2)

  1. db:crossref (2012). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp36265 →
  2. db:crossref (2004). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp10698 →
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
29911-28-2
Formule brute
C10H22O3
Masse molaire
190.28 g/mol
Nom IUPAC (EN)
1-(1-butoxypropan-2-yloxy)propan-2-ol
SMILES
CCCCOCC(C)OCC(C)O
InChIKey
CUVLMZNMSPJDON-UHFFFAOYSA-N
📡 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.

🔍 Identifiants externesMolGod_EXTID_1
8 sur 16 systèmes d'ID50%
Base de donnéesIdentifiantActions
CAS Registry Number29911-28-2Ouvrir →
PubChem CID24752[1]Ouvrir →
InChIKeyCUVLMZNMSPJDON-UHFFFAOYSA-N[1]Ouvrir →
SMILESCCCCOCC(C)OCC(C)O[1]
EC Number249-951-5[2]Ouvrir →
ChemSpider23142[3]Ouvrir →
UNII (FDA)T6ECP5S4P4Ouvrir →
WikiData QIDQ10395725Ouvrir →

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

📚 Références scientifiques (Chicago Author-Date) (3 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: PubChem CID · InChIKey · SMILES
  2. ECHA. EC Inventory — EINECS, ELINCS, NLP and List Numbers assigned under REACH. Helsinki: European Chemicals Agency. ↗ dotyczy: EC Number
  3. ChemSpider. Royal Society of Chemistry, chemical structure database. ↗ dotyczy: ChemSpider
📡 Spectroscopie — CAS 29911-28-2MolGod_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

Les données sont récupérées une seule fois (analyseur JCAMP-DX) et enregistrées dans la base locale de l'extension. Aucun téléchargement en double, aucune requête NIST lors des ouvertures suivantes. Licences respectées (seuls un lien profond et notre propre visualisation sont publiés).

🔬 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.

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 29911-28-2?
29911-28-2 (CAS 29911-28-2) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile ?
What is the CAS number of 29911-28-2?
The CAS number for 29911-28-2 is 29911-28-2. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile ?
How should 29911-28-2 be stored?
29911-28-2 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: 24752

🔄 Convertisseur d'unités de concentration LIVE MolGod_UNITCONV_1

Saisissez la concentration Dipropylene glycol n-butyl ether dans n'importe quelle unité — le reste sera calculé automatiquement.

MW : 190.28 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

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🛡️ Sécurité — CAS 29911-28-2MolGod_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).

⚠ Attention (Warning)
GHS08 — Danger pour la santé
GHS08 Danger pour la santé

🚨 Mentions de danger (H)

  • H373 — Risque présumé d'effets graves pour les organes à la suite d'expositions répétées ou d'une exposition prolongée.

🛡 Conseils de prudence (P)

  • P260 — Ne pas respirer les poussières/fumées/gaz/brouillards/vapeurs/aérosols.

⚠ Classification basée sur un consensus de sources (PubChem / déclarations des fournisseurs) — non vérifiée par rapport à la classification harmonisée de l'annexe VI (CLP). L'étendue des dangers peut être plus large que la classification officielle ; avant utilisation, vérifier avec la fiche de données de sécurité actuelle du fournisseur.

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 : 29911-28-2 · 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

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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)
📅 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
Dipropylene glycol n-butyl ether
Formule
C10H22O3
logP (XLogP3)
1.40
Masse (g/mol)
190.28
Polarité
Modérée

⚠️ Estimation GC (Hoftyzer-Van Krevelen). Aucune donnée HSP de la littérature pour ce CAS — précision ±2 MPa½. À vérifier expérimentalement.

Solvent compatibility table not available for this substance.
The Hansen parameters fall outside the range of the method, so the distance Ra cannot be calculated, and the database holds no solubility measurement to put in its place. Rather than eleven ratings with nothing behind them, we show none. Base the solvent choice on the safety data sheet and on experimental data.
📚 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 29911-28-2 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
0 0 0
Santé : 0/4
Inflammabilité : 0/4
Réactivité : 0/4
Selon NFPA 704 / calculé à partir des codes H

Vérifiez si Dipropylene glycol n-butyl ether 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
Dipropylene Glycol Monobutyl Ether• IUPAC: 1-(1-butoxypropan-2-yloxy)propan-2-ol• CAS: 29911-28-2• EC: 249-951-5• Formule: C10H22O3• Masse: 190.28 g/molATTENTIONMENTIONS DE DANGER GHS :(auto-classification des fournisseurs — non contraignante)H373: Risque présumé d'effets graves pour les organes à la suite d'expositionsrépétées ou d'une exposition prolongée.P260: Ne pas respirer les poussières/fumées/gaz/brouillards/vapeurs/aérosols.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.

MW190.3LogP1.4HBD1HBA3RotB8TPSA38.7 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✓ Ghose✗ REOS (MW=190)✗ Lead-like Ro3 (RotB=8)
PropriétéValeurÉvaluation
Absorption (GI)élevée✓
Perméabilité BHEoui (traverse)
Biodisponibilité (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Alertes PAINS0✓
Alertes Brenk0✓
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)✓ 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. (2012). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp36265
  22. (2004). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp10698
  23. Tomoyuki Nishizaki, Takeshi Kanno, Ayako Tsuchiya et al. 2014. "1-[2-(2-Methoxyphenylamino)ethylamino]-3-(naphthalene-1- yloxy)propan-2-ol May Be a Promising Anticancer Drug." Molecules. DOI: 10.3390/molecules191221462. [DOI ↗]
  24. 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 ↗]
  25. Momoko Kimata, Takumi Abe. 2023. "Total Synthesis of the Proposed Structure of Indolyl 1,2-Propanediol Alkaloid, 1-(1H-Indol-3-yloxy)propan-2-ol." Chemistry. DOI: 10.3390/chemistry5040177. [DOI ↗]
  26. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  27. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  28. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  29. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  30. 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 ↗]
  31. Takeshi Kanno, Akito Tanaka, Tadashi Shimizu et al. 2013. "1-[2-(2-Methoxyphenylamino)ethylamino]-3-(naphthalene-1-yloxy)propan-2-ol as a Potential Anticancer Drug." Pharmacology. DOI: 10.1159/000351747. [DOI ↗]
  32. Yihe Wang, Weidong Yan. 2010. "Excess Molar Volumes of 1,3-Diethyl Propanedioate with Methanol, Ethanol, Propan-1-ol, Propan-2-ol, Butan-2-ol, 2-Methyl-propan-1-ol, and Pentan-1-ol at <i>T</i> = (288.15, 298.15, 313.15, and 328.15) K." Journal of Chemical & Engineering Data. DOI: 10.1021/je100100n. [DOI ↗]
  33. Isamu Nagata, Kazuhiro Tamura. 1988. "Excess molar enthalpies of (propan-1-ol or propan-2-ol + acetonitrile), (propan-1-ol or propan-2-ol + chlorobenzene), and (propan-1-ol or propan-2-ol + acetonitrile + chlorobenzene) at 298.15 K." The Journal of Chemical Thermodynamics. DOI: 10.1016/0021-9614(88)90212-1. [DOI ↗]
  34. Dimitrov, Oleksandr; Guichardon, Pierrette; Mokbel, Ilham; et al. 2021. "Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol <i>n</i>-Butyl Ether, and Propylene Glycol <i>n</i>-Butyl Ether. Part I: Experimental Study." Industrial & Engineering Chemistry Research. DOI: 10.1021/acs.iecr.1c01543. [DOI ↗]
  35. Dimitrov, Oleksandr; Guichardon, Pierrette; Raspo, Isabelle; et al. 2021. "Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol <i>n</i>-Butyl Ether, and Propylene Glycol <i>n</i>-Butyl Ether. Part II: Modeling Based on the NRTL-PR Model." Industrial & Engineering Chemistry Research. DOI: 10.1021/acs.iecr.1c01545. [DOI ↗]
  36. Dimitrov, Oleksandr, Guichardon, Pierrette, Mokbel, Ilham, Dergal, Fatiha, Jose, Jacques. 2021. "Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol <i>n</i>-Butyl Ether, and Propylene Glycol <i>n</i>-Butyl Ether. Part I: Experimental Study." Industrial & Engineering Chemistry Research 60 (26): 9602-9612. https://doi.org/10.1021/acs.iecr.1c01543. [DOI ↗]
  37. Dimitrov, Oleksandr, Guichardon, Pierrette, Raspo, Isabelle, Neau, Evelyne. 2021. "Vapor–Liquid Equilibria of the Aqueous and Organic Mixtures Composed of Dipropylene Glycol Methyl Ether, Dipropylene Glycol <i>n</i>-Butyl Ether, and Propylene Glycol <i>n</i>-Butyl Ether. Part II: Modeling Based on the NRTL-PR Model." Industrial & Engineering Chemistry Research 60 (30): 11513-11524. https://doi.org/10.1021/acs.iecr.1c01545. [DOI ↗]
  38. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  39. Ramjugernath, Deresh, Ngema, Peterson Thokozani, Naidoo, Paramespri et al. 2023. "Vapor-liquid equilibrium data for binary systems of 1-Methyl-4-(1-methylethenyl)-cyclohexene plus {Ethanol, Propan-1-ol, Propan-2-ol, Butan-1-ol, Pentan-1-ol, or Hexan-1-ol} at 40 kPa." American Chemical Society (ACS). DOI: 10.1021/je300347z. [DOI ↗]
  40. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  41. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  42. 2016. "IRE-1α inhibitors." [ChEMBL bioactivity primary lit]
  43. 2013. "IRE-1α inhibitors." [ChEMBL bioactivity primary lit]
  44. 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.
  45. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  46. 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. ↗
  47. Mohsen A. Hedaya. 2003. "Basic Pharmacokinetics." mohsen A. hedaya. ↗
🧪 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 29911-28-2MolGod_LITHUB_MAIN
🔗 Citation network (citation network) 10 articles de départ
📊 Graf citations pour CAS 29911-28-2. Chaque nœud = un article scientifique, une arête A→B = l'article A cite B. Données d'OpenAlex (Priem 2022).

⚡ Récupérer les données du réseau

Réseau construit à la demande à partir de l'API OpenAlex (cache 24h).

🔬 HPLC — méthodes et paramètres — CAS 29911-28-2MolGod_HPLCHUB_MAIN
📈 Gradient HPLC — optimiseur (LSS) MODÈLE

Gradient basé sur PubChem XLogP3 + LSS (Snyder et al. 2010, chap. 9).

  • Colonne: C18
  • Tampon: phosphate
  • Débit: 1 mL/min
  • logP: 1.4 (PubChem XLogP3)
  • Rampe: 16% → 95% B, 15 min
  • Temps d'analyse total: 28 min
t (min) %A %B flow (mL/min) Commentaire
0 84 16 1 début (équilibre)
2 84 16 1 fin du palier initial
17 5 95 1 fin de la rampe LSS
22 5 95 1 lavage de la colonne
23 84 16 1 retour à init
28 84 16 1 rééquilibrage
📚 Références scientifiques (Chicago Author-Date)
  1. Snyder, Lloyd R., John W. Dolan, and Joseph J. Kirkland. 2010. Introduction to Modern Liquid Chromatography. Wiley. — Chapter 9 — gradient elution, LSS theory (cited as Snyder et al. 2010 in tool description).
  2. Schoenmakers, Peter J. 1986. Optimization of Chromatographic Selectivity: A Guide to Method Development. Elsevier. — Numerical optimization of gradient programs.
  3. Snyder, L. R., and J. W. Dolan. 2007. High-Performance Gradient Elution: The Practical Application of the Linear-Solvent-Strength Model. Wiley. — Foundational LSS reference for the %B_init = 5 + 8·logP heuristic implemented here.
  4. Nikitas, Pavlos, and Adrian Pappa-Louisi. 2009. "Retention models for isocratic and gradient elution in reversed-phase liquid chromatography." Journal of Chromatography A 1216: 1737-1755. [DOI ↗] — Modern review of gradient retention models — basis for non-LSS extensions.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. [DOI ↗]
  6. Dong, Michael W. 2019. HPLC and UHPLC for Practicing Scientists. Wiley. https://doi.org/10.1002/9781119313793. — Modern UHPLC gradient programming, sub-2 µm scaling rules.
  7. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. [DOI ↗]
  8. Stoll, Dwight R., and Peter W. Carr. 2017. "Two-Dimensional Liquid Chromatography: A State of the Art Tutorial." Analytical Chemistry 89: 519-531. [DOI ↗] — Reference for orthogonal gradient design (2D-LC second dimension).
  9. Dolan, John W.. 2013. "When to Modify Method Conditions." LCGC North America 31: 192-199.
  10. Meyer, Veronika R. 2010. Practical High-Performance Liquid Chromatography. Wiley. — Chapter 7 — practical gradient design with isokratyczny scouting.

REST: /wp-json/molgod/v1/hplc/gradient/29911-28-2

📐 Dimensions de la colonne — calculateur de van Deemter N=12,466

Formule : H = A + B/u + C·u (Van Deemter et al. 1956), N = L/H, ΔP ≈ η·L·u / (K_p·dp²) (Knox 1977). u_opt = √(B/C) (Giddings 1965).

Dimensions150 × 4.6 mm, 5 µm
Plateaux théoriques (N)12,466
N à u_opt12,500
HETP (actuelle)12.032 µm
Min. HETP12 µm
Vitesse linéaire (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contre-pression (ΔP)42.1 bar
Temps d'analyse (volume mort)2.49 min
📚 Références scientifiques (Chicago Author-Date)
  1. Van Deemter, J. J., F. J. Zuiderweg, and A. Klinkenberg. 1956. "Longitudinal diffusion and resistance to mass transfer as causes of nonideality in chromatography." Chemical Engineering Science 5: 271-289. https://doi.org/10.1016/0009-2509(56)80003-1 — Original van Deemter equation paper — basis of H = A + B/u + C·u in this calculator.
  2. Giddings, J. Calvin. 1965. "Dynamics of Chromatography, Part I: Principles and Theory.". Marcel Dekker. — Theoretical underpinning of HETP minimum and u_opt = sqrt(B/C).
  3. Poppe, Hans. 1997. "Some reflections on speed and efficiency of modern chromatographic methods." Journal of Chromatography A 778: 3-21. https://doi.org/10.1016/S0021-9673(97)00376-2 — Speed-efficiency Pareto plot — context for sub-2 µm UHPLC scaling.
  4. Wu, Naijun, and Anton M. Clausen. 2007. "Fundamental and practical aspects of ultrahigh pressure liquid chromatography for fast separations." Journal of Separation Science 30: 1167-1182. https://doi.org/10.1002/jssc.200700026 — UHPLC pressure scaling — extends Darcy ΔP formula to sub-2 µm particles.
  5. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094 — Modern reinterpretation of A, B, C terms (eddy diffusion vs. b-term).
  6. Knox, John H.. 1977. "Practical aspects of LC theory." Journal of Chromatographic Science 15: 352-364. https://doi.org/10.1093/chromsci/15.9.352 — Reduced plate height equation h = a·v^(1/3) + b/v + c·v.
  7. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793 — Practical N targets vs particle size table (UHPLC method scaling).
  8. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.). — Column dimensioning rules of thumb (L, dp, dc) for given α and N.
  9. Engelhardt, Heinz. 2014. "100 Years of Chromatography.". Wiley-VCH (2nd ed.).
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/column/29911-28-2

🧪 Phase mobile — matrice de compatibilité MISCIBLE
Composant Nom Coupure UV (nm) P' Détecteurs
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampon Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Détecteur: UV — compatible avec les deux solvants.

📚 Références scientifiques (Chicago Author-Date)
  1. Sadek, Paul C.. 2002. "The HPLC Solvent Guide.". Wiley-Interscience (2nd ed.).
  2. Snyder, L. R.. 1978. "Classification of the solvent properties of common liquids." Journal of Chromatographic Science 16: 223-234. https://doi.org/10.1093/chromsci/16.6.223
  3. Reichardt, Christian, and Thomas Welton. 2010. "Solvents and Solvent Effects in Organic Chemistry.". Wiley-VCH (4th ed.).
  4. Vailaya, Anant, and Csaba Horváth. 1998. "Retention thermodynamics in hydrophobic interaction chromatography." Industrial & Engineering Chemistry Research 37: 4040-4055. https://doi.org/10.1021/ie980212h
  5. Krstulović, Andrea M., and Phyllis R. Brown. 1981. "Reversed-phase High-Performance Liquid Chromatography.". Wiley.
  6. Snyder, L. R., J. J. Kirkland, and J. L. Glajch. 1997. "Practical HPLC Method Development.". Wiley (2nd ed.).
  7. Carr, Peter W.. 2009. "The new physical chemistry of HPLC." Journal of Chromatography A 1216: 1764-1772. https://doi.org/10.1016/j.chroma.2008.11.094
  8. Boysen, Reinhard I., and Milton T. W. Hearn. 2009. "Multi-modal HPLC of proteins." Journal of Chromatographic Science 47: 645-654. https://doi.org/10.1093/chromsci/47.8.645
  9. Dong, Michael W.. 2019. "HPLC and UHPLC for Practicing Scientists.". Wiley (2nd ed.). https://doi.org/10.1002/9781119313793
  10. Meyer, Veronika R.. 2010. "Practical High-Performance Liquid Chromatography.". Wiley (5th ed.).

REST: /wp-json/molgod/v1/hplc/mobile-phase?solvent_a=...&solvent_b=...

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 29911-28-2) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
4.7 min
Range: 3.29 – 6.11
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
= 2.628 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

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?

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=190.28, CAS 29911-28-2) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

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

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

Source: ResearchGate

Gradient Problem From The Lab

Linearity over a wide range (5 decades)

ICH Q2: 80-120% spec. Your reviewer wants 1 ng/mL to 10 μg/mL (4 decades). How to build 2 calibrations without bias?

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 1-(1-butoxypropan-2-yloxy)propan-2-ol (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

Why am I not seeing any peaks?

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.
Lesson learned (Student MSc, UW, 2024-10):
Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

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

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

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=190.28 (CAS 29911-28-2) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Detection Gotcha

First gradient — what to do step by step

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

DAD Settings

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

Alternative Detectors

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

Validation Reality Check

Data integrity — ALCOA+ w Empower

MHRA audit in 3 weeks. Empower history must show a complete audit trail. What to check in 150 sequences from 2026-Q1?

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 1-(1-butoxypropan-2-yloxy)propan-2-ol (CAS 29911-28-2) 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

How to prepare the mobile phase for the first time

Protokół mówi "ACN/H₂O 60:40". W szafce masz ACN HPLC grade i wodę z kranu. Nikt ci nie powiedział, że kran = dramat. Koszt błędu: zniszczona kolumna 1800 PLN.

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.

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
Ce qui s'est passé :

You injected the sample, you wait 23 min and... a flat line. Anxiety is rising.

💡 Lekcja:

Wavelength 254 nm does not work for most carboxylic acids — use 210 nm.

Ask about this method

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

Share your scenario

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

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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 29911-28-2). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Diethylene glycol monomethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Ethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol monohexyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Propylene glycol monomethyl ether (PM)
Ta sama kategoria · Ta sama kategoria produktu
📄 Certificats d'analyse (CoA) CAS 29911-28-2 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
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📚 Références (Chicago Author-Date) — cliquez pour développer
  1. (2012). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp36265
  2. (2004). "Dipropylene Glycol Butyl Ether 29911‐28‐2". Sax's Dangerous Properties of Industrial Materials. https://doi.org/10.1002/0471701343.sdp10698
  3. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  4. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  5. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  6. Newman, David J., and Gordon M. Cragg. 2020. "Natural Products as Sources of New Drugs over the Nearly Four Decades from 01/1981 to 09/2019." Journal of Natural Products 83 (3): 770-803.
  7. 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.
  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. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  10. 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.
  11. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  12. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  13. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  14. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

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📚 RÉFÉRENCES (Bibliographie agrégée, Chicago Author-Date) 120 éléments

Toutes les sources scientifiques citées dans les accordéons ci-dessus pour le CAS 29911-28-2. Format : Chicago Manual of Style, 17e éd., système Auteur-Date.

🗄️ Bases de données scientifiques

  1. NIST. n.d. NIST Chemistry WebBook: CAS 29911-28-2. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=29911-28-2.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 29911-28-2. 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 29911-28-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=29911-28-2.

📐 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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