Manufacturer since 2009 · Tongling, Anhui ISO certified Licensed for hazardous & precursor chemicals
[email protected] · +86 186 5620 1888
Eapearl Chemical
Butyl Glycol — label CAS 111-76-2

Butyl glycol

EGBE

CAS 111-76-2 EC 203-905-0 C6H14O2 Ether SDS published CLP Danger
MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product NameButyl glycol
Other NamesEGBE
CAS No.111-76-2
EINECS No.203-905-0
MFC6H14O2
Molecular weight118.174
Purity99.0%
AppearanceColorless flammable liquid
Density0.902 g/cm³
Melting point-70 °C
Boiling point171 °C
Flashing point60 °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 GHS06 — Acute toxicity

Danger

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

  • H331 Toxic if inhaled
  • H302 Harmful if swallowed
  • H315 Causes skin irritation
  • H319 Causes serious eye irritation
Full safety data sheet CLP label (EN)

European Chemicals Agency. "2-butoxyethanol; ethylene glycol monobutyl ether, Index No. 603-014-00-0." 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.

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
Butyl glycol
Butyl glycol
Butyl glycol
Butyl glycol
Butyl glycol

Butyl Glycol (Ethylene Glycol Monobutyl Ether, EGBE) is a versatile glycol ether solvent widely used across industries such as coatings, inks, cleaning agents, agrochemicals, and specialty chemicals. From a procurement perspective, it is valued for its excellent solvency, strong coupling capability between water and oil phases, and stable chemical properties.
It features a balanced molecular structure with both hydrophilic and hydrophobic components, enabling effective dissolution of resins, oils, greases, and organic compounds. With a moderate evaporation rate and good compatibility in both aqueous and solvent-based systems, Butyl Glycol is particularly suitable for applications requiring controlled drying, improved flow, and consistent formulation performance.

Butyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial ApplicationsButyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial ApplicationsButyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial Applications

Butyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial Applications

Product Description

Anhui Eapearl Chemical Co., Ltd., as a leading professional manufacturer and solution provider of alcohol ether solvents in China, leverages advanced production technology, stringent quality control systems, and a fully integrated supply chain to supply the global market with high-performance Butyl Glycol (Ethylene Glycol Monobutyl Ether, EGBE). We are committed to positioning this versatile and highly efficient solvent as a key enabling material for customers across coatings, inks, cleaning, agrochemicals, and specialty chemicals industries, supporting continuous product innovation and process optimization.

Product Core Positioning 

Butyl Glycol (Ethylene Glycol Monobutyl Ether) is one of the most widely used members of the glycol ether family. It is a medium-boiling, low-volatility solvent with excellent balance between hydrophilic and lipophilic properties. Its molecular structure, combining a hydrophilic ethylene oxide chain and a hydrophobic butyl group, enables it to function as an efficient “bridging solvent,” facilitating compatibility between water-based and oil-based systems.

With a boiling point of approximately 171°C, moderate evaporation rate, and strong solvency, Butyl Glycol demonstrates excellent performance in dissolving resins, oils, greases, dyes, and various organic compounds. It is particularly suitable for applications requiring controlled evaporation, good flow, and enhanced surface interaction.

Core application value and solutions

Butyl Glycol is widely used in water-based and solvent-based coatings as a coalescing agent and flow improver. It effectively enhances film formation by extending the open time, improving leveling, and reducing surface defects such as pinholes and brush marks. In architectural coatings, industrial paints, and printing inks, it contributes to improved gloss, uniformity, and overall finish quality. Its balanced evaporation rate ensures optimal drying performance without compromising film integrity.

Industrial and household cleaning (efficient degreasing solution):

With strong solvency for oils, greases, and organic contaminants, Butyl Glycol is a key component in industrial cleaners, degreasers, and household cleaning formulations. It effectively removes heavy dirt, carbon residues, and processing oils while maintaining compatibility with water-based systems. Its moderate evaporation rate allows sufficient contact time for enhanced cleaning efficiency, making it suitable for hard surface cleaning, metal treatment, and maintenance applications.

Agrochemical formulations (enhanced delivery performance):

As a solvent and penetration enhancer, Butyl Glycol improves the solubility of active ingredients in pesticide formulations. It enhances spreading, adhesion, and absorption on plant surfaces, thereby increasing bioavailability and overall effectiveness. Its compatibility with various formulation systems supports stable and efficient agrochemical products.

Specialty chemicals and industrial processing:

Butyl Glycol is extensively used as a solvent and intermediate in the production of resins, plasticizers, and chemical formulations. It also serves as a component in brake fluids, textile auxiliaries, and metalworking fluids, where its solvency and stability contribute to improved processing performance and product consistency.

Consumer chemicals:

In household and personal care formulations, Butyl Glycol acts as a coupling agent to stabilize mixtures of water and hydrophobic ingredients such as fragrances and essential oils. It enhances formulation clarity, stability, and user experience in products such as cleaners, polishes, and surface care solutions.

Anhui Eapearl Chemical Co., Ltd., with a series of high-performance alcohol ether solvents represented by diethylene glycol monobutyl ether (butyl carbitol), has always been committed to providing outstanding products, professional services, and reliable supply to become the most trustworthy partner for customers on their pursuit of process excellence and product innovation. We look forward to working with you to create higher value.

Butyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial Applications

Butyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial Applications

Delivery&Payment method

Butyl Glycol (EGBE) High-Performance Coupling Solvent for Coatings, Cleaners & Industrial Applications

Frequently asked

In what packaging is Butyl glycol 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 Butyl glycol?

Yes. A full safety data sheet for CAS 111-76-2 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.

Technical reading on Butyl glycol

TEB as a green solvent: substantiating the claim

Four different things suppliers mean by green, where butoxytriglycol sits on each, and the one claim about it…

Article

Butyl diglycol as a coalescent in waterborne coatings

How a coalescent divides itself between water and polymer, why that division decides the film, and what stays…

Article

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🧬 3D Molecule Visualizer
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3D model 2-Butoxyethanol, CAS 111-76-2, molecular formula C6H14O2, molar mass 118.17 g/mol

Data transcribed from regulatory registers and technical literature, with the source and edition stated. It does not replace the supplier's safety data sheet. Fields without a recorded source are marked as such.

📊 Physicochemical data — CAS 111-76-2MolGod_PROPHUB_MAIN
📊 Physicochemical properties

Quick Reference

Formula: C6H14O2
MW: 118.17 g/mol
CAS: 111-76-2
Appearance: Colorless liquid
Odour: Mild, ether-like odor

Detailed Properties

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

Property Value Unit Conditions Source
Density (ρ) 0.902 at 20 °C (USCG, 1999) - Less dense than water; will float[1] CAMEO Chemicals ↗
Melting Point (mp) -70 °C (NTP, 1992) CAMEO Chemicals ↗
Boiling Point (bp) 171.1 °C at 743 mmHg (NTP, 1992) CAMEO Chemicals ↗
Flash Point 60.6 °C (NTP, 1992) CAMEO Chemicals ↗
Vapor Pressure 0.76 mmHg at 20 °C ; 0.88 mmHg at 25 °C; 300 mmHg at 140 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Water Solubility greater than or equal to 100 mg/mL at 22.2 °C (NTP, 1992) CAMEO Chemicals ↗
Viscosity (η) 3.15 centistokes at 25 °C[2] Hazardous Substances Data Bank (HSDB) ↗
Refractive Index (nD) Index of refraction: 1.4198 at 20 °C/D[1][2] Hazardous Substances Data Bank (HSDB) ↗
🔬 Advanced Properties

Chemical Identifiers

SMILES: CCCCOCCO
InChI: InChI=1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
InChIKey: POAOYUHQDCAZBD-UHFFFAOYSA-N

Data sources: CAMEO Chemicals, Hazardous Substances Data Bank (HSDB)

Last updated: unconfirmed

📚 Scientific references (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Density (ρ) · Vapor Pressure · Refractive Index (nD)
  2. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viscosity (η) · Refractive Index (nD)
Chemical Overview: 2-ButoxyethanolMolGod_OVERVIEW_1
Molecular formulaC6H14O2[1]
Molecular weight118.17 g/mol[1]
LogP (lipophilicity)0.8[1]
IUPAC name2-butoxyethanol[1]
SMILESCCCCOCCO[1]
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]

Synonyms: 2-Butoxyethanol · 111-76-2 · Butyl glycol · Butyl cellosolve · Butoxyethanol

Data sources: PubChem (NLM/NIH)
Last updated: 2026-09-03

📚 Scientific references (Chicago Author-Date) (1 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecular formula · Molecular weight · LogP (lipophilicity) · IUPAC name · SMILES · InChIKey

SCIENTIFIC RESEARCH

[1]PubMed2021
Ethylene glycol butyl ether deteriorates oocyte quality via impairing mitochondrial function.
Shi X, Miao Y, Zhang K et al.. (2021). "Ethylene glycol butyl ether deteriorates oocyte quality via impairing mitochondrial function.". FASEB journal : official publication of the Federation of Americ
Go to full study ↗
[2]PubMed2020
Isolation and characterization of 2-butoxyethanol degrading bacterial strains.
Woiski C, Dobslaw D, Engesser KH. (2020). "Isolation and characterization of 2-butoxyethanol degrading bacterial strains.". Biodegradation. https://doi.org/10.1007/s10532-020-09900-3
Go to full study ↗
[3]PubMed2020
Permeation of ethoxy- and butoxy-ethanols through a disposable nitrile glove.
Banaee S, Hee SSQ. (2020). "Permeation of ethoxy- and butoxy-ethanols through a disposable nitrile glove.". Industrial health. https://doi.org/10.2486/indhealth.2019-0146
Go to full study ↗
[4]PubMed2014
Acute toxicity classification for ethylene glycol mono-n-butyl ether under the Globally Harmonized System.
Boatman R, Kelsey J, Ball N. (2014). "Acute toxicity classification for ethylene glycol mono-n-butyl ether under the Globally Harmonized System.". Regulatory toxicology and pharmacology : RTP. https:/
Go to full study ↗
[5]PubMed2013
Potential neurotoxic effect of ethylene glycol ethers mixtures.
Pomierny B, Starek A, Krzyżanowska W et al.. (2013). "Potential neurotoxic effect of ethylene glycol ethers mixtures.". Pharmacological reports : PR. https://doi.org/10.1016/s1734-1140(13)71501-9
Go to full study ↗
[6]PubMed2006
Mechanisms of 2-butoxyethanol-induced hemangiosarcomas.
Corthals SM, Kamendulis LM, Klaunig JE. (2006). "Mechanisms of 2-butoxyethanol-induced hemangiosarcomas.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10
Go to full study ↗
[7]PubMed2006
Formaldehyde, 2-butoxyethanol and 1-tert-butoxypropan-2-ol.
IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. (2006). "Formaldehyde, 2-butoxyethanol and 1-tert-butoxypropan-2-ol.". IARC monographs on the evaluation of carcinogenic risks to
Go to full study ↗
[8]PubMed2005
U.S. EPA's IRIS assessment of 2-butoxyethanol: the relationship of noncancer to cancer effects.
Gift JS. (2005). "U.S. EPA's IRIS assessment of 2-butoxyethanol: the relationship of noncancer to cancer effects.". Toxicology letters. https://doi.org/10.1016/j.toxlet.2003.08.014
Go to full study ↗
📚 Scientific references (Chicago Author-Date) 14 refs · 2 baz

MOLECULE Per-CAS bibliography (live from 13+ databases)

Sources: db:pubmed (12) · db:Europe PMC (2)

  1. db:pubmed Shi X, Miao Y, Zhang K et al.. (2021). "Ethylene glycol butyl ether deteriorates oocyte quality via impairing mitochondrial function.". FASEB journal : official publication of the Federation of American Societies for Experimental Biology. https://doi.org/10.1096/fj.202002157R →
  2. db:pubmed Woiski C, Dobslaw D, Engesser KH. (2020). "Isolation and characterization of 2-butoxyethanol degrading bacterial strains.". Biodegradation. https://doi.org/10.1007/s10532-020-09900-3 →
  3. db:pubmed Banaee S, Hee SSQ. (2020). "Permeation of ethoxy- and butoxy-ethanols through a disposable nitrile glove.". Industrial health. https://doi.org/10.2486/indhealth.2019-0146 →
  4. db:pubmed Boatman R, Kelsey J, Ball N. (2014). "Acute toxicity classification for ethylene glycol mono-n-butyl ether under the Globally Harmonized System.". Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2013.11.004 →
  5. db:pubmed Pomierny B, Starek A, Krzyżanowska W et al.. (2013). "Potential neurotoxic effect of ethylene glycol ethers mixtures.". Pharmacological reports : PR. https://doi.org/10.1016/s1734-1140(13)71501-9 →
  6. db:pubmed Corthals SM, Kamendulis LM, Klaunig JE. (2006). "Mechanisms of 2-butoxyethanol-induced hemangiosarcomas.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/kfl007 →
  7. db:pubmed IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. (2006). "Formaldehyde, 2-butoxyethanol and 1-tert-butoxypropan-2-ol.". IARC monographs on the evaluation of carcinogenic risks to humans.
  8. db:pubmed Gift JS. (2005). "U.S. EPA's IRIS assessment of 2-butoxyethanol: the relationship of noncancer to cancer effects.". Toxicology letters. https://doi.org/10.1016/j.toxlet.2003.08.014 →
  9. db:pubmed Lockley DJ, Howes D, Williams FM. (2004). "Percutaneous penetration and metabolism of 2-butoxyethanol.". Archives of toxicology. https://doi.org/10.1007/s00204-004-0581-0 →
  10. db:pubmed Siesky AM, Kamendulis LM, Klaunig JE. (2002). "Hepatic effects of 2-butoxyethanol in rodents.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/70.2.252 →
  11. db:Europe PMC (2000). "NTP Toxicology and Carcinogenesis Studies 2-Butoxyethanol (CAS NO. 111-76-2) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
  12. db:pubmed Elliott BM, Ashby J. (1997). "Review of the genotoxicity of 2-butoxyethanol.". Mutation research. https://doi.org/10.1016/s1383-5742(97)00025-2 →
  13. db:Europe PMC (1993). "NTP technical report on the toxicity studies of Ethylene Glycol Ethers: 2-Methoxyethanol, 2-Ethoxyethanol, 2-Butoxyethanol (CAS Nos. 109-86-4, 110-80-5, 111-76-2) Administered in Drinking Water to F344/N Rats and B6C3F1 Mice.".
  14. db:pubmed Johanson G. (1988). "Aspects of biological monitoring of exposure to glycol ethers.". Toxicology letters. https://doi.org/10.1016/0378-4274(88)90017-3 →
Regulatory status of the substance
This substance is subject to regulatory requirements: hazardous waste management (BDO register). Details in the \"Regulatory Status (REACH/ECHA/CLP)\" section and on the SDS. Regulatory information — does not restrict purchase in this store.
🧮 Stoichiometry CalculatorMolGod_STOICH_1
🧪 Chemical DataMolGod_CHEMDATA_1
CAS Number
111-76-2
Molecular formula
C6H14O2
Molar mass
118.17 g/mol
IUPAC name (EN)
2-butoxyethanol
SMILES
CCCCOCCO
InChIKey
POAOYUHQDCAZBD-UHFFFAOYSA-N
📚 Scientific literature (20 articles)MolGod_LITSCI_1
🔓
2-Butoxyethanol 3 citations
Andrea Hartwig · (2026) · MAK Collection for Occupational Health and Safety
TLDR The German Senate Commission for the Investigation of Health Hazards of Chemical Compounds in the Work Area (MAK Commission) re-evaluated the assignment of 2-butoxyethanol to Pregnancy Risk Group C and it is confirmed that the assignment to Pregnancy…
M. Dieter · (1993) · Toxicity report series
TLDR Most of the changes in organ weights for rats and mice treated with the glycol ethers were sporadic (mice) or related to low final mean body weights (rats), except for thymic atrophy in male and female rats and testicularatrophy in males of both spec…
(2000) · National Toxicology Program technical report series
TLDR The primary effect on the hematopoietic system was an anemia characterized as macrocytic, normochromic, and regenerative in males exposed to 125 ppm or greater and, to a greater extent, in all exposed groups of females.
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📡 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
171.1
Density
0.901

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

🔍 External identifiersMolGod_EXTID_1
11 of 16 ID systems69%
DatabaseIdentifierActions
CAS Registry Number111-76-2Open →
PubChem CID8133[1]Open →
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]Open →
SMILESCCCCOCCO[1]
EC Number203-905-0[2]Open →
KEGG CompoundC19355Open →
HMDBHMDB0031327Open →
ChemSpider13836399[3]Open →
UNII (FDA)I0P9XEZ9WVOpen →
NSC Number (NCI)60759Open →
WikiData QIDQ421557Open →

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

📚 Scientific references (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

Dalsza literatura

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

Extended Bibliography (9)

  1. ★★★★☆ CANONICAL_PAPERS 💰 Paywall (probable) ❓ unverified Corley RA; Bormett GA; Ghanayem BI. 1994. "Physiologically based pharmacokinetics of 2-butoxyethanol and its major metabolite, 2-butoxyacetic acid, in rats and humans." Toxicology and applied pharmacology. link [accessed: 2026-09-23]
  2. ★★★★☆ OPENLIBRARY 🔓 OPEN Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada. link [accessed: 2026-09-21] CC0 (metadata)
  3. ★★★★☆ OPENLIBRARY 🔓 OPEN J. Wess. 1998. "2-butoxyethanol." World Health Organization. link [accessed: 2026-09-21] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3. link [accessed: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13. link [accessed: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21. link [accessed: 2026-09-23] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07. link [accessed: 2026-09-23] CC0 (metadata)
  8. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01. link [accessed: 2026-09-23] CC0 (metadata)
  9. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN United States. Agency for Toxic Substances and Disease Registry. 1998. "Toxicological profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." U.S. Dept. of Health and Human Services, Public Health Service, Agency for Toxic Substances and Disease Registry. link [accessed: 2026-09-21] CC0 (metadata)
📡 Spectroscopy — CAS 111-76-2MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Available spectrum types: IR

IR spectrum (KBr, 4000-400 cm⁻¹)

440 data points · Source: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Spectrum interpretation guide (for students)
How to read an IR spectrum
  • 3200-3600 cm⁻¹ — O-H stretch (broad peak = hydrogen bonding)
  • 2850-3000 cm⁻¹ — C-H stretch (sp³)
  • 1650-1750 cm⁻¹ — C=O stretch (ketones, aldehydes, esters)
  • 1400-1600 cm⁻¹ — aromatic ring vibrations
  • 1000-1300 cm⁻¹ — C-O stretch (ethers, alcohols)
  • No absorption = no functional group → compare with a reference

Sources: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Scientific references (Chicago Author-Date) (7 sources)
  1. National Institute of Standards and Technology. 2024. "NIST Chemistry WebBook, SRD 69." Gaithersburg, MD: NIST. Accessed 2025-01-01. ↗
  2. Spectral Database for Organic Structure Determination (SDBS). 2024. National Institute of Advanced Industrial Science and Technology (AIST), Japan. Accessed 2025-01-01. ↗
  3. Ulrich, Eldon L., Hideo Akutsu, John F. Doreleijers, Yoko Harano, Yannis E. Ioannidis, Jundong Lin, Miron Livny, et al. 2008. "BioMagResBank." Nucleic Acids Research 36 (D1): D402–D408. [DOI ↗]
  4. Horai, Hisayuki, Masanori Arita, Shigehiko Kanaya, Yoshito Nihei, Tasuku Ikeda, Kazuhiro Suwa, Yuya Ojima, et al. 2010. "MassBank: A Public Repository for Sharing Mass Spectral Data for Life Sciences." Journal of Mass Spectrometry 45 (7): 703–714. [DOI ↗]
  5. Linstrom, P.J., and W.G. Mallard, eds. 2024. NIST Chemistry WebBook, NIST Standard Reference Database Number 69. Gaithersburg, MD: National Institute of Standards and Technology. ↗
  6. McDonald, M. Shane, Mike McAvoy, and Ajit Bhalerao. 1988. "JCAMP-DX: A Standard Form for Exchange of Infrared Spectra in Computer Readable Form." Applied Spectroscopy 42 (1): 151–162. [DOI ↗]
  7. PubChem. 2024. "PubChem Compound Database." National Library of Medicine, National Institutes of Health. Accessed 2025-01-01. ↗
Structural propertiesMolGod_STRUCT3D_1

Loading structural data...

❓ Frequently asked questions (4)MolGod_FAQ_1
What is the boiling point of 111-76-2?
The boiling point of 111-76-2 is 171.1.
Helpful?
What is 111-76-2?
111-76-2 (CAS 111-76-2) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Helpful?
What is the CAS number of 111-76-2?
The CAS number for 111-76-2 is 111-76-2. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Helpful?
How should 111-76-2 be stored?
111-76-2 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.
Helpful?
➕ Suggest a question
Download structure filesMolGod_STRDL_1

Molecular structure files from the PubChem database (NIH). Compatible with Avogadro, PyMOL, Jmol, and ChemDraw.

Source: PubChem, National Library of Medicine (NIH). CID: 8133

🔄 Concentration unit converter LIVE MolGod_UNITCONV_1

Enter the 2-Butoxyethanol concentration in any unit — the rest will be calculated automatically.

MW: 118.17 g/mol · IUPAC Gold Book ↗

⚗️ Conversion formulas + citations (per formula)
ConversionFormulaAccuracySource
% (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)
📚 Bibliography (8 authoritative sources)
  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
Similar molecular structuresMolGod_SIMSTR_1

Loading similar structures...

🧪 Solution Preparation Wizard WIZARD MolGod_PREP_1
① Select concentration
② Target volume
③ Solvent

Calculations per: IUPAC Gold Book ↗, Merck ↗

Computational chemistryMolGod_COMPCHEM_1

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🛡️ Safety — CAS 111-76-2MolGod_SAFEHUB_MAIN
Data limitations notice. The safety information on this page is for reference only and does not replace a full safety data sheet (SDS). Before using the product, consult the manufacturer's current safety data sheet and the GHS/CLP guidance. The CLP classification applies to the pure bulk substance, not to commercial formulations.

GHS/CLP classification — Regulation (EC) No 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Danger
GHS06 — Toxic
GHS06 Toxic
GHS07 — Irritant / harmful
GHS07 Irritant / harmful

🚨 Hazard statements (H)

  • H331 — Toxic if inhaled
  • H302 — Harmful if swallowed
  • H315 — Causes skin irritation
  • H319 — Causes serious eye irritation

🛡 Precautionary statements (P)

  • P261 — Avoid breathing dust/fume/gas/mist/vapours/spray
  • P264 — Wash thoroughly after handling
  • P203 — Obtain, read and follow all safety instructions before use

✓ Harmonised classification pursuant to Annex VI of the CLP Regulation (EC) 1272/2008 (official, binding classification). Index number: 603-014-00-0.

Reference (Chicago): European Chemicals Agency. "2-butoxyethanol; ethylene glycol monobutyl ether, Index No. 603-014-00-0." 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.

⚠ IARC — Group 3: not classifiable as to carcinogenicity to humans (evaluated by IARC). (Independent assessment of carcinogenicity evidence by IARC/WHO — supplements the CLP classification above.)
Reference (Chicago): IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 111-76-2. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.
Classification from the local MOL-GOD list (snapshot) — unverified against the current IARC list. Verify

Translations: CLP Regulation (EC) 1272/2008, Annexes III and IV. Data: PubChem/NLM.

📚 Consolidated scientific references — Chicago Author-Date 10 sources

References collected from all Safety Hub tabs. CAS: 111-76-2 · 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, Regulations
  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

Tabs with their own references (Emergency, PPE, Storage, Waste) contain additional bibliographic entries within their respective sections.

📈 Analytical statistics (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Paste a series of replicate measurements (CSV, or one number per line). The calculator computes the mean, standard deviation and 95% CI, and detects outliers (Grubbs + Dixon Q).

Separator: comma, space, tab, new line. Minimum 3 measurements.
📐 Statistical formulas
  • x̄ = Σxᵢ / n — arithmetic mean
  • s² = Σ(xᵢ - x̄)² / (n-1) — sample variance
  • s = √s² — standard deviation
  • RSD% = (s / x̄) × 100% — relative standard deviation
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — Grubbs' test
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Buffer Recipe Calculator UNIQUE
References: pKa values from Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Choose a buffer from the list of 20 popular systems → enter the target pH → get an exact recipe with the masses to weigh out.

Step 1: Choose a buffer system

📜 Recipe history (last 10)
📅 Project Planner — Lab Experiment Manager NEW

Plan your entire laboratory project: add experiments with reagents, replicates, and duration. You'll get a Gantt chart, a shopping list (with links to the store!), a budget with a 10% margin, and a GHS risk matrix.

🧪 Solubility and solvent compatibility MolGod_SOLUB_1
Molecule
2-Butoxyethanol
Formula
C6H14O2
logP (XLogP3)
—
Mass (g/mol)
118.17
Polarity
—

⚠️ GC estimate (Hoftyzer–Van Krevelen). No literature HSP data for this CAS — precision ±2 MPa½. Verify experimentally.

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.
📚 Scientific references for solvents (Chicago Author-Date) — click to expand

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
Solubility theory (applied in compatibility prediction):
  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 — HSP triplet (dD, dP, dH) + Ra formula.
  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 — Complete tabular set of 250+ solvents (ε, μ, donicity, acceptor numbers).
  8. PubChem Compound Database — CAS 111-76-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Full bibliography in the REFERENCES accordion (at the bottom of the page) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Check reaction compatibility MolGod_RXNCOMP_1
3 0 0
Health: 3/4
Flammability: 0/4
Reactivity: 0/4
Per NFPA 704 / calculated from H-codes

Check whether 2-Butoxyethanol is compatible with another reagent

📦 Storage compatibility matrix
Acids Bases Oxidizers Flammable Toxic Gazy
Acids ✓ ✗ ✗ ✗ ⚠ ✗
Bases ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxidizers ✗ ⚠ ✓ ✗ ⚠ ✗
Flammable ✗ ⚠ ✗ ✓ ⚠ ✗
Toxic ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Can be stored together · ⚠ Caution · ✗ Do NOT store together · OSHA Chemical Segregation ↗

Compatibility data from: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratory calculators (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarity (M=n/V)
pH Buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Mass → Moles
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Verified formulas: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopic Databases MolGod_SPECDB_3
📋 Laboratory protocol generator MolGod_PROTOCOL_1

Protocol generated based on: GHS SDS, Aldrich Lab Guide ↗

🏷️ Label generator (QR) MolGod_LABEL_1
Butyl Glycol• 2-Butoxyethanol / Butyl cellosolve• IUPAC: 2-butoxyethanol• CAS: 111-76-2• EC: 203-905-0• Formula: C6H14O2• Mass: 118.17 g/molDANGERGHS HAZARD STATEMENTS:H331 H302 H315 H319P203 P261 P264FOR LABORATORY USE ONLY!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Drug-likeness radar chart (Lipinski Ro5 / Veber). Green zone = compliance with criteria.

Predictive data — properties calculated in silico (SMILES/RDKit). These do not replace clinical studies. Do not use for drug evaluation without experimental verification.

MW118.2LogP0.8HBD1HBA2RotB5TPSA29.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=118)✗ REOS (MW=118)✗ Lead-like Ro3 (RotB=5)
PropertyValueRating
Absorption (GI)high✓
BBB permeabilityyes (crosses)
Bioavailability (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS alerts0✓
Brenk alerts0✓
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)✓ no
P-gp substrate—
Ames mutagenicity✓ no
DILI (hepatotox.)—
LogS (aq. solub.)—
Sources (ADMET methodology)
  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. Shi X, Miao Y, Zhang K et al.. (2021). "Ethylene glycol butyl ether deteriorates oocyte quality via impairing mitochondrial function.". FASEB journal : official publication of the Federation of American Societies for Experimental Biology. https://doi.org/10.1096/fj.202002157R
  22. Woiski C, Dobslaw D, Engesser KH. (2020). "Isolation and characterization of 2-butoxyethanol degrading bacterial strains.". Biodegradation. https://doi.org/10.1007/s10532-020-09900-3
  23. Banaee S, Hee SSQ. (2020). "Permeation of ethoxy- and butoxy-ethanols through a disposable nitrile glove.". Industrial health. https://doi.org/10.2486/indhealth.2019-0146
  24. Boatman R, Kelsey J, Ball N. (2014). "Acute toxicity classification for ethylene glycol mono-n-butyl ether under the Globally Harmonized System.". Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2013.11.004
  25. Pomierny B, Starek A, Krzyżanowska W et al.. (2013). "Potential neurotoxic effect of ethylene glycol ethers mixtures.". Pharmacological reports : PR. https://doi.org/10.1016/s1734-1140(13)71501-9
  26. Corthals SM, Kamendulis LM, Klaunig JE. (2006). "Mechanisms of 2-butoxyethanol-induced hemangiosarcomas.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/kfl007
  27. IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. (2006). "Formaldehyde, 2-butoxyethanol and 1-tert-butoxypropan-2-ol.". IARC monographs on the evaluation of carcinogenic risks to humans.
  28. Gift JS. (2005). "U.S. EPA's IRIS assessment of 2-butoxyethanol: the relationship of noncancer to cancer effects.". Toxicology letters. https://doi.org/10.1016/j.toxlet.2003.08.014
  29. Lockley DJ, Howes D, Williams FM. (2004). "Percutaneous penetration and metabolism of 2-butoxyethanol.". Archives of toxicology. https://doi.org/10.1007/s00204-004-0581-0
  30. Siesky AM, Kamendulis LM, Klaunig JE. (2002). "Hepatic effects of 2-butoxyethanol in rodents.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/70.2.252
  31. (2000). "NTP Toxicology and Carcinogenesis Studies 2-Butoxyethanol (CAS NO. 111-76-2) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
  32. Elliott BM, Ashby J. (1997). "Review of the genotoxicity of 2-butoxyethanol.". Mutation research. https://doi.org/10.1016/s1383-5742(97)00025-2
  33. (1993). "NTP technical report on the toxicity studies of Ethylene Glycol Ethers: 2-Methoxyethanol, 2-Ethoxyethanol, 2-Butoxyethanol (CAS Nos. 109-86-4, 110-80-5, 111-76-2) Administered in Drinking Water to F344/N Rats and B6C3F1 Mice.".
  34. Johanson G. (1988). "Aspects of biological monitoring of exposure to glycol ethers.". Toxicology letters. https://doi.org/10.1016/0378-4274(88)90017-3
  35. Mohammad Mafizur Rahman, Md. Ariful Islam, Faisal I Chowdhury et al. 2023. "Volumetric Properties of Binary Mixtures of 2-Ethoxyethanol and 2-Butoxyethanol with 1,4-Dioxane." Journal of Applied Science & Process Engineering. DOI: 10.33736/jaspe.4904.2023. [DOI ↗]
  36. R. Corley, G. A. Bormett, B. Ghanayem. 1994. "Physiologically based pharmacokinetics of 2-butoxyethanol and its major metabolite, 2-butoxyacetic acid, in rats and humans." Toxicology and Applied Pharmacology. DOI: 10.1006/TAAP.1994.1229. [DOI ↗]
  37. William Siu, Yoshikata Koga. 1989. "Excess partial molar enthalpies of 2-butoxyethanol and water in 2-butoxyethanol–water mixtures." Canadian Journal of Chemistry. DOI: 10.1139/v89-101. [DOI ↗]
  38. Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada. ↗
  39. J. Wess. 1998. "2-butoxyethanol." World Health Organization. ↗
  40. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. DOI: 10.1201/9781420061888_ch3. [DOI ↗]
  41. Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3. [DOI ↗]
  42. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330-07r13. [DOI ↗]
  43. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330-07r21. [DOI ↗]
  44. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330-07. [DOI ↗]
  45. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330-93r01. [DOI ↗]
  46. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330-93r97. [DOI ↗]
  47. "Specification for 2-Butoxyethanol." DOI: 10.1520/d0330. [DOI ↗]
  48. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13. [DOI ↗]
  49. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21. [DOI ↗]
  50. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07. [DOI ↗]
  51. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01. [DOI ↗]
  52. Andrea Hartwig. 2026. "2-Butoxyethanol." MAK Collection for Occupational Health and Safety. DOI: 10.34865/mb11176d11_2ad. [DOI ↗]
  53. Chemical Insights Research Institute (20410063). 2022. "2-Butoxyethanol – A Common Air Pollutant." DOI: 10.60752/102376.28035572.v1. [DOI ↗]
  54. R. Gerald Arokiaraj, S. Ravikumar, R. Raju et al. 2022. "Investigation of solute-solvent interactions between 2-butoxyethanol and substituted ketones by volumetric, acoustic and FTIR studies at T=(303.15–318.15) K." Chemical Thermodynamics and Thermal Analysis. DOI: 10.1016/j.ctta.2022.100049. [DOI ↗]
  55. et al. 2016. "Removal of 2-butoxyethanol gaseous emissions by biotrickling filtration packed with polyurethane foam." DOI: 10.1016/j.nbt.2015.11.006. [DOI ↗]
  56. 2012. "Explaining skin permeation of 2-butoxyethanol from neat and aqueous solutions." DOI: 10.1016/j.ijpharm.2012.01.058. [DOI ↗]
  57. et al. 2010. "The role of hypoxia in 2-butoxyethanol-induced hemangiosarcoma." DOI: 10.1093/toxsci/kfp213. [DOI ↗]
  58. United States. Agency for Toxic Substances and Disease Registry. 1998. "Toxicological profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." U.S. Dept. of Health and Human Services, Public Health Service, Agency for Toxic Substances and Disease Registry. ↗
  59. 2000. "NTP Toxicology and Carcinogenesis Studies 2-Butoxyethanol (CAS NO. 111-76-2) in F344/N Rats and B6C3F1 Mice (Inhalation Studies)."
  60. 2000. "NTP Toxicology and Carcinogenesis Studies 2-Butoxyethanol (CAS NO. 111-76-2) in F344/N Rats and B6C3F1 Mice (Inhalation Studies)." National Toxicology Program technical report series.
  61. M. Dieter. 1993. "NTP technical report on the toxicity studies of Ethylene Glycol Ethers: 2-Methoxyethanol, 2-Ethoxyethanol, 2-Butoxyethanol (CAS Nos. 109-86-4, 110-80-5, 111-76-2) Administered in Drinking Water to F344/N Rats and B6C3F1 Mice." Toxicity report series.
  62. 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 ↗]
  63. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  64. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  65. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  66. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  67. 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 ↗]
  68. SIU, W.; KOGA, Y. 1989. "ChemInform Abstract: Excess Partial Molar Enthalpies of 2‐Butoxyethanol and Water in 2‐Butoxyethanol‐Water Mixtures." ChemInform. DOI: 10.1002/chin.198935077. [DOI ↗]
  69. PubMed PMID PubChem. (Metadata fetch failed.) ↗
  70. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  71. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  72. 2023. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  73. 2021. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  74. 2019. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  75. 2018. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  76. 2017. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  77. 2016. "Substituted 4-phenylpiperidines, their preparation and use." [ChEMBL bioactivity primary lit]
  78. 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.
  79. Levitt, David. 2024. "Pharmacokinetics/pharmacodynamics of glucocorticoids: modeling the glucocorticoid receptor dynamics and dose/response of commonly prescribed glucocorticoids." ADMET and DMPK. https://doi.org/10.5599/admet.2414. [DOI ↗]
  80. Notario, Dion, Munzir, Angela Marietha, Novella, Yulina, Hananta, Linawati. 2024. "Impact of lactoferrin supplementation on cotrimoxazole pharmacokinetics: A preliminary clinical investigation." ADMET and DMPK. https://doi.org/10.5599/admet.2358. [DOI ↗]
  81. ECHA. 2024. "REACH Guidance." European Chemicals Agency. ↗
  82. Sridharan, Kannan, Al Banna, Rashed, Husain, Aysha. 2021. "Evaluation of pharmacokinetics of warfarin from validated pharmacokinetic-pharmacodynamic model." ADMET and DMPK. https://doi.org/10.5599/admet.909. [DOI ↗]
  83. Cabana, Bernard E.. 1984. "Bioavailability and Pharmacokinetics in Drug Development." Pharmacokinetics: 113-132. https://doi.org/10.1007/978-1-4613-2799-8_12. [DOI ↗]
  84. 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. ↗
🧪 Solution preparation assistant (Smart Prep) MolGod_PREP_2

Enter what you want to prepare — I'll generate an SOP

Examples below — click to insert:
Preset recipes:
📚 Scientific literature overview — CAS 111-76-2MolGod_LITHUB_MAIN
⭐ Key findings (scientific literature) 17 publications
🏆 CAS 111-76-2 — multi-criteria ranking (W12): 30% citations · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    R. Gerald Arokiaraj, S. Ravikumar, R. Raju et al. (2022) · Chemical Thermodynamics and Thermal Analysis
    Why it matters: Open access
    SCORE 8.56 Mechanism Citations: 7 Open Access DOI ↗
  2. #2
    Mohammad Mafizur Rahman, Md. Ariful Islam, Faisal I Chowdhury et al. (2023) · Journal of Applied Science & Process Engineering
    Why it matters: Recent (2023) · open access
    SCORE 8.25 Mechanism Citations: 4 Open Access DOI ↗
  3. #3
    Andrea Hartwig (2026) · MAK Collection for Occupational Health and Safety
    Why it matters: Recent (2026) · open access
    SCORE 8.06 Mechanism Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    Corley RA; Bormett GA; Ghanayem BI (1994) · Toxicology and applied pharmacology
    Why it matters: Must-cite (canon)
    SCORE 7.43 Pharmacology MUST-CITE Citations: 87 DOI ↗
  5. #5
    Sara Heidari Goudarzi; Vahid Javanbakht; Maryam Mehrabi (2025)
    Why it matters: Recent (2025) · open access
    SCORE 7.05 Mechanism Open Access DOI ↗
  6. #6
    Eun Jin (Jenny) Song Kuromoto; Shane Stephen Que Hee (2025)
    Why it matters: Recent (2025) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗
  7. #7
    Eun Jin Song Kuramoto; Shane Que Hee (2025) · Materials
    Why it matters: Recent (2025) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗ PubMed ↗
  8. #8
    Chanchal Das (2024)
    Why it matters: Recent (2024) · open access
    SCORE 6.25 Mechanism Open Access DOI ↗
  9. #9
    Katarzyna Miranowicz-Dzierżawska, Miranowicz-Dzierżawska, Katarzyna, Starek, Andrzej et al. (2015) · Nofer Institute of Occupational Medicine
    Why it matters: Open access
    SCORE 5.98 Industrial Citations: 2 Open Access DOI ↗
  10. #10
    William Siu, Yoshikata Koga (1989) · Canadian Journal of Chemistry
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 5.17 Mechanism Citations: 52 DOI ↗
  11. #11
    Annette L. Bunge; John M. Persichetti; Jean Paul Payan (2012) · International Journal of Pharmaceutics
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.79 Mechanism Citations: 24 DOI ↗ PubMed ↗
  12. #12
    (2000)
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.7 Industrial Citations: 19 PubMed ↗
  13. #13
    M. Dieter (1993) · Toxicity report series
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 4.14 Pharmacology Citations: 23 PubMed ↗
  14. #14
    Chemical Insights Research Institute (20410063) (2022)
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 3.6 Mechanism DOI ↗
  15. #15
    et al. (2011) · Occupational and Environmental Medicine
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.91 Industrial Citations: 3 DOI ↗ PubMed ↗
  16. #16
    Lisa M. Kamendulis; Stacy M. Corthals; James E. Klaunig (2010) · Toxicology
    Why it matters: Selected by multi-criteria score (citations + recency + topic + historical + OA).
    SCORE 2.61 Mechanism Citations: 3 DOI ↗ PubMed ↗
  17. #17
    Angerer J; Lichterbeck E; Begerow J et al. (1990) · International archives of occupational and environmental health
    Why it matters: Must-cite (canon)
    SCORE 0 Industrial MUST-CITE DOI ↗
🔬 HPLC — methods & parameters — CAS 111-76-2MolGod_HPLCHUB_MAIN
📈 HPLC gradient — optimizer (LSS) TEMPLATE

Gradient based on PubChem XLogP3 + LSS (Snyder et al. 2010, ch. 9).

  • Column: C18
  • Buffer: phosphate
  • Flow: 1 mL/min
  • logP: 0.8 (PubChem XLogP3)
  • Ramp: 11% → 95% B, 10 min
  • Total analysis time: 23 min
t (min) %A %B flow (mL/min) Comment
0 89 11 1 start (equilibrium)
2 89 11 1 end of initial hold
12 5 95 1 end of LSS ramp
17 5 95 1 column wash
18 89 11 1 return to init
23 89 11 1 re-equilibration
📚 Scientific references (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/111-76-2

📐 Column dimensions — van Deemter calculator N=12,466

Formula: 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
Theoretical plates (N)12,466
N at u_opt12,500
HETP (current)12.032 µm
Min. HETP12 µm
Linear velocity (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Back pressure (ΔP)42.1 bar
Analysis time (dead volume)2.49 min
📚 Scientific references (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/111-76-2

🧪 Mobile phase — compatibility matrix MISCIBLE
Component Name UV cutoff (nm) P' Detectors
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Buffer Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Detector: UV — compatible with both solvents.

📚 Scientific references (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=...

Complete HPLC Method Guide Peer-Reviewed

Molecule-specific scenarios, troubleshooting, and literature references

Molecular Predictor

Predicted parameters for this molecule (CAS 111-76-2) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
1.2 min
Range: 0.84 – 1.56
confidence: low
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
confidence: low
Brak MW
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
10 μL
confidence: low

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

Real Chemist Problem

Why am I not seeing any peaks?

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

How We Solve This

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

Interactive Calculator

Deep Education

Understanding Mobile Phase Chemistry

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: —

Frequently Asked Questions

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

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

Source: r/chemistry

Dla logP= rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=118.17, CAS 111-76-2) 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

Gradient Problem From The Lab

Rt shift between days (±0.3 min)

Every morning the first 5 injections have Rt 8.2 min. Then 8.5 min. Then 8.2 again the next day. Why?

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.

Frequently Asked Questions

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

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 2-butoxyethanol (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

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

Frequently Asked Questions

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=118.17 (CAS 111-76-2) użyj standardowej kolumny C18 100 Å.

Source: Phenomenex Guide

Detection Gotcha

What to set on the DAD for an unknown compound?

You do not know λ_max. The DAD covers 200–800 nm. Set it wide or narrow? Use bandwidth 4 or 16 nm?

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) Literatura: Kaphalia BS, Ghanayem BI, Ansari GA (1996) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 3–5 μm 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 Varies per paper 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol ACN lub MeOH Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) Custom per publikacja 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 0.8–1.2 mL/min 1.0 mL/min
Temperatura 30°C 25°C 25–40°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) UV/MS (per paper) DAD 210/254 nm
Runtime 23 min 30 min 15–45 min 25 min
Rs (typ.) 2.3 ≥ 2.0 varies 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Research-grade Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run varies ~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

Frequently Asked Questions

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

Source: USP Online

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

Source: FDA Guidance

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 2-butoxyethanol (CAS 111-76-2) 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

Prep Mistakes That Ruined The Run

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.

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

Forensic Fix — real failure stories Lessons learned

Real chemists' mishaps — what happened, what helped, what to avoid.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
What happened:

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

💡 Lekcja:

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

Why am I not seeing any peaks?

Student MSc, UW 2024-10 Poziom 2/5
What happened:

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.

Bibliography & References

[1]
Kaphalia BS, Ghanayem BI, Ansari GA. (1996). Nonoxidative metabolism of 2-butoxyethanol via fatty acid conjugation in Fischer 344 rats.. Journal of toxicology and environmental health, 49, 463-79. https://doi.org/10.1080/009841096160691.
DOI PubMed
[2]
Rettenmeier AW, Hennigs R, Wodarz R. (1993). Determination of butoxyacetic acid and N-butoxyacetyl-glutamine in urine of lacquerers exposed to 2-butoxyethanol.. International archives of occupational and environmental health, 65, S151-3. https://doi.org/10.1007/BF00381329.
DOI PubMed
[3]
Ghanayem BI, Blair PC, Thompson MB, Maronpot RR, Matthews HB. (1987). Effect of age on the toxicity and metabolism of ethylene glycol monobutyl ether (2-butoxyethanol) in rats.. Toxicology and applied pharmacology, 91, 222-34. https://doi.org/10.1016/0041-008x(87)90103-7.
DOI PubMed
[4]
Ghanayem BI, Burka LT, Matthews HB. (1987). Metabolic basis of ethylene glycol monobutyl ether (2-butoxyethanol) toxicity: role of alcohol and aldehyde dehydrogenases.. The Journal of pharmacology and experimental therapeutics, 242, 222-31.
PubMed
[5]
Ghanayem BI, Burka LT, Sanders JM, Matthews HB. (1987). Metabolism and disposition of ethylene glycol monobutyl ether (2-butoxyethanol) in rats.. Drug metabolism and disposition: the biological fate of chemicals, 15, 478-84.
PubMed

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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 111-76-2). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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📄 Certificates of Analysis (CoA) CAS 111-76-2 none MolGod_COA_2

No certificates for this product in the database.

📚 Scientific references (Chicago Author-Date) — click to expand

Batch management and laboratory certification standards — 13 independent sources (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. [link ↗] — 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. [link ↗] — 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. [link ↗] — 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. [link ↗] — Source for batch shelf-life and retest dating
  5. International Council for Harmonisation (ICH). 2006. "ICH Q3A(R2): Impurities in New Drug Substances." ICH. [link ↗]
  6. International Council for Harmonisation (ICH). 1999. "ICH Q6A: Specifications for New Drug Substances and Products." ICH. [link ↗] — CoA acceptance-criteria specification standard
  7. International Council for Harmonisation (ICH). 2008. "ICH Q10: Pharmaceutical Quality System." ICH. [link ↗]
  8. U.S. Food and Drug Administration. 2024. "21 CFR Part 211: Current Good Manufacturing Practice for Finished Pharmaceuticals." US Code of Federal Regulations. [link ↗] — 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. [link ↗]
  10. United States Pharmacopeial Convention. 2024. "United States Pharmacopeia and National Formulary, USP 47-NF 42." USP. [link ↗]
  11. European Pharmacopoeia Commission. 2024. "European Pharmacopoeia 11th Edition." Council of Europe — EDQM. [link ↗]
  12. Pharmaceutical Inspection Co-operation Scheme (PIC/S). 2021. "Guide to Good Manufacturing Practice for Medicinal Products PE 009-15." PIC/S Secretariat, Geneva. [link ↗] — 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. [link ↗] — Excipient-grade CoA standard for non-API ingredients
🧮 Ceny hurtowe (B2B)MolGod_BULK_1

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📜 Patents (public metadata) no data MolGod_PATENT_2

No public patent metadata was found for this substance in Crossref / OpenAlex at this time. Data will be updated automatically after the next cache refresh (24h).

📚 References (Chicago Author-Date) — click to expand
  1. Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada.
  2. J. Wess. 1998. "2-butoxyethanol." World Health Organization.
  3. Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3.
  4. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13.
  5. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21.
  6. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07.
  7. Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01.
  8. United States. Agency for Toxic Substances and Disease Registry. 1998. "Toxicological profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." U.S. Dept. of Health and Human Services, Public Health Service, Agency for Toxic Substances and Disease Registry.
  9. Shi X, Miao Y, Zhang K et al.. (2021). "Ethylene glycol butyl ether deteriorates oocyte quality via impairing mitochondrial function.". FASEB journal : official publication of the Federation of American Societies for Experimental Biology. https://doi.org/10.1096/fj.202002157R
  10. Woiski C, Dobslaw D, Engesser KH. (2020). "Isolation and characterization of 2-butoxyethanol degrading bacterial strains.". Biodegradation. https://doi.org/10.1007/s10532-020-09900-3
  11. Banaee S, Hee SSQ. (2020). "Permeation of ethoxy- and butoxy-ethanols through a disposable nitrile glove.". Industrial health. https://doi.org/10.2486/indhealth.2019-0146
  12. Boatman R, Kelsey J, Ball N. (2014). "Acute toxicity classification for ethylene glycol mono-n-butyl ether under the Globally Harmonized System.". Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2013.11.004
  13. Pomierny B, Starek A, Krzyżanowska W et al.. (2013). "Potential neurotoxic effect of ethylene glycol ethers mixtures.". Pharmacological reports : PR. https://doi.org/10.1016/s1734-1140(13)71501-9
  14. Corthals SM, Kamendulis LM, Klaunig JE. (2006). "Mechanisms of 2-butoxyethanol-induced hemangiosarcomas.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/kfl007
  15. IARC Working Group on the Evaluation of Carcinogenic Risks to Humans. (2006). "Formaldehyde, 2-butoxyethanol and 1-tert-butoxypropan-2-ol.". IARC monographs on the evaluation of carcinogenic risks to humans.
  16. Gift JS. (2005). "U.S. EPA's IRIS assessment of 2-butoxyethanol: the relationship of noncancer to cancer effects.". Toxicology letters. https://doi.org/10.1016/j.toxlet.2003.08.014
  17. Lockley DJ, Howes D, Williams FM. (2004). "Percutaneous penetration and metabolism of 2-butoxyethanol.". Archives of toxicology. https://doi.org/10.1007/s00204-004-0581-0
  18. Siesky AM, Kamendulis LM, Klaunig JE. (2002). "Hepatic effects of 2-butoxyethanol in rodents.". Toxicological sciences : an official journal of the Society of Toxicology. https://doi.org/10.1093/toxsci/70.2.252
  19. (2000). "NTP Toxicology and Carcinogenesis Studies 2-Butoxyethanol (CAS NO. 111-76-2) in F344/N Rats and B6C3F1 Mice (Inhalation Studies).".
  20. Elliott BM, Ashby J. (1997). "Review of the genotoxicity of 2-butoxyethanol.". Mutation research. https://doi.org/10.1016/s1383-5742(97)00025-2
  21. (1993). "NTP technical report on the toxicity studies of Ethylene Glycol Ethers: 2-Methoxyethanol, 2-Ethoxyethanol, 2-Butoxyethanol (CAS Nos. 109-86-4, 110-80-5, 111-76-2) Administered in Drinking Water to F344/N Rats and B6C3F1 Mice.".
  22. Johanson G. (1988). "Aspects of biological monitoring of exposure to glycol ethers.". Toxicology letters. https://doi.org/10.1016/0378-4274(88)90017-3
  23. World Intellectual Property Organization. 2024. "Patent Cooperation Treaty (PCT)." https://www.wipo.int/pct/.
  24. U.S. Patent and Trademark Office. 2024. "USPTO Patent Public Search." https://ppubs.uspto.gov/.
  25. European Patent Office. 2024. "Espacenet Patent Search." https://worldwide.espacenet.com/.
  26. 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.
  27. 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.
  28. 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.
  29. Meanwell, Nicholas A. 2011. "Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design." Journal of Medicinal Chemistry 54 (8): 2529-2591.
  30. 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.
  31. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  32. Allison, John R., and Mark A. Lemley. 1998. "Empirical Evidence on the Validity of Litigated Patents." AIPLA Quarterly Journal 26 (3): 185-275.
  33. Patani, George A., and Edmond J. LaVoie. 1996. "Bioisosterism: A Rational Approach in Drug Design." Chemical Reviews 96 (8): 3147-3176.
  34. Lerner, Josh. 1994. "The Importance of Patent Scope: An Empirical Analysis." RAND Journal of Economics 25 (2): 319-333.

REST: /wp-json/molgod/v1/patents/111-76-2?status=active&limit=10

Extended Bibliography (8)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada. link [accessed: 2026-09-21] CC0 (metadata)
  2. ★★★★☆ OPENLIBRARY 🔓 OPEN J. Wess. 1998. "2-butoxyethanol." World Health Organization. link [accessed: 2026-09-21] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3. link [accessed: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13. link [accessed: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21. link [accessed: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07. link [accessed: 2026-09-23] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ unverified Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01. link [accessed: 2026-09-23] CC0 (metadata)
  8. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN United States. Agency for Toxic Substances and Disease Registry. 1998. "Toxicological profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." U.S. Dept. of Health and Human Services, Public Health Service, Agency for Toxic Substances and Disease Registry. link [accessed: 2026-09-21] CC0 (metadata)
Data from PubChemSource: PubChem (NIH)
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📚 REFERENCES (Aggregate bibliography, Chicago Author-Date) 122 items

All scientific sources cited in the accordions above for CAS 111-76-2. Format: Chicago Manual of Style 17th ed., Author-Date system.

🗄️ Scientific databases

  1. NIST. n.d. NIST Chemistry WebBook: CAS 111-76-2. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=111-76-2.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 111-76-2. 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 111-76-2. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=111-76-2.

📐 Standards / Guidelines

  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.

📖 Books

  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.

📘 Monographs

  1. IARC. n.d. IARC Monographs on the Identification of Carcinogenic Hazards to Humans: CAS 111-76-2. Lyon, France: International Agency for Research on Cancer, World Health Organization. https://monographs.iarc.who.int/list-of-classifications/.

📄 Scientific articles (peer-reviewed)

  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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