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Eapearl Chemical
Butyl glycol, CAS 111-76-2 — chemical product label

Butyl glycol

EGBE

CAS 111-76-2 EC 203-905-0 C6H14O2 Ether SDS published CLP Danger

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

MolGod_SDSCARD_1
REACH 2020/878
v2 · 08.09.2026

Specification

Product 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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Diethylene glycol monobutyl ether

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Ethylene glycol dimethyl ether

Ethylene glycol dimethyl ether

C4H10O2 · 90.12 g/mol · specification on request

CAS 110-71-4 Ether Danger
🧬 3D-molecuulvisualisator
Molecuul laden...
3D-model 2-Butoxyethanol, CAS 111-76-2, molecuulformule C6H14O2, molaire massa 118.17 g/mol

Gegevens overgenomen uit regelgevende registers en vakliteratuur, met vermelding van bron en editie. Zij vervangen niet het veiligheidsinformatieblad van de leverancier. Velden zonder vastgelegde bron zijn als zodanig gemarkeerd.

📊 Fysisch-chemische gegevens — CAS 111-76-2MolGod_PROPHUB_MAIN
📊 Fysisch-chemische eigenschappen

Snel overzicht

Formule: C6H14O2
MW: 118.17 g/mol
CAS: 111-76-2
Uiterlijk: Kleurloze vloeistof
Geur: Mild, ether-like odor

Gedetailleerde eigenschappen

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

Eigenschap Waarde Eenheid Condities Bron
Dichtheid (ρ) 0.902 at 20 °C (USCG, 1999) - Less dense than water; will float[1] CAMEO Chemicals ↗
Smeltpunt (mp) -70 °C (NTP, 1992) CAMEO Chemicals ↗
Kookpunt (bp) 171.1 °C at 743 mmHg (NTP, 1992) CAMEO Chemicals ↗
Vlampunt 60.6 °C (NTP, 1992) CAMEO Chemicals ↗
Dampdruk 0.76 mmHg at 20 °C ; 0.88 mmHg at 25 °C; 300 mmHg at 140 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Wateroplosbaarheid greater than or equal to 100 mg/mL at 22.2 °C (NTP, 1992) CAMEO Chemicals ↗
Viscositeit (η) 3.15 centistokes at 25 °C[2] Hazardous Substances Data Bank (HSDB) ↗
Brekingsindex (nD) Index of refraction: 1.4198 at 20 °C/D[1][2] Hazardous Substances Data Bank (HSDB) ↗
🔬 Geavanceerde eigenschappen

Chemische identificatoren

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

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

Laatst bijgewerkt: niet bevestigd

📚 Wetenschappelijke referenties (Chicago Author-Date) (2 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Dichtheid (ρ) · Dampdruk · Brekingsindex (nD)
  2. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. ↗ dotyczy: Viscositeit (η) · Brekingsindex (nD)
Chemisch overzicht: 2-ButoxyethanolMolGod_OVERVIEW_1
MolecuulformuleC6H14O2[1]
Molecuulmassa118.17 g/mol[1]
LogP (lipofiliteit)0.8[1]
IUPAC-naam2-butoxyethanol[1]
SMILESCCCCOCCO[1]
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]

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

Gegevensbronnen: PubChem (NLM/NIH)
Laatst bijgewerkt: 2026-09-03

📚 Wetenschappelijke referenties (Chicago Author-Date) (1 bronnen)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. ↗ dotyczy: Molecuulformule · Molecuulmassa · LogP (lipofiliteit) · IUPAC-naam · SMILES · InChIKey

WETENSCHAPPELIJK ONDERZOEK

[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
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
[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:/
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
[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
Ga naar het volledige onderzoek ↗
📚 Wetenschappelijke referenties (Chicago Author-Date) 14 refs · 2 baz

MOLECULE Bibliografie per CAS (live uit 13+ databases)

Bronnen: 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 →
Regelgevingsstatus van de stof
Deze stof is onderworpen aan reglementaire vereisten: beheer van gevaarlijke afvalstoffen (BDO-register). Details in de sectie "Regelgevingsstatus (REACH/ECHA/CLP)" en op de SDS. Regelgevingsinformatie — beperkt de aankoop in deze winkel niet.
🧮 StoichiometrierekenmachineMolGod_STOICH_1
🧪 Chemische gegevensMolGod_CHEMDATA_1
CAS-nummer
111-76-2
Molecuulformule
C6H14O2
Molaire massa
118.17 g/mol
IUPAC-naam (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

🔍 Externe identificatorenMolGod_EXTID_1
11 van 16 ID-systemen69%
DatabaseIdentificatorActies
CAS Registry Number111-76-2Openen →
PubChem CID8133[1]Openen →
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]Openen →
SMILESCCCCOCCO[1]
EC Number203-905-0[2]Openen →
KEGG CompoundC19355Openen →
HMDBHMDB0031327Openen →
ChemSpider13836399[3]Openen →
UNII (FDA)I0P9XEZ9WVOpenen →
NSC Number (NCI)60759Openen →
WikiData QIDQ421557Openen →

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

📚 Wetenschappelijke referenties (Chicago Author-Date) (3 bronnen)
  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.

Bibliografie (uitgebreid) (9)

  1. ★★★★☆ CANONICAL_PAPERS 💰 Betaalmuur (waarschijnlijk) ❓ niet-geverifieerd 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 [geraadpleegd: 2026-09-23]
  2. ★★★★☆ OPENLIBRARY 🔓 OPEN Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada. link [geraadpleegd: 2026-09-21] CC0 (metadata)
  3. ★★★★☆ OPENLIBRARY 🔓 OPEN J. Wess. 1998. "2-butoxyethanol." World Health Organization. link [geraadpleegd: 2026-09-21] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07. link [geraadpleegd: 2026-09-23] CC0 (metadata)
  8. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ niet-geverifieerd Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01. link [geraadpleegd: 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 [geraadpleegd: 2026-09-21] CC0 (metadata)
📡 Spectroscopie — CAS 111-76-2MolGod_SPECHUB_MAIN
📊 Spectra (NMR, IR, MS, UV-Vis) (1)

Beschikbare spectrumtypen: IR

IR-spectrum (KBr, 4000-400 cm⁻¹)

440 datapunten · Bron: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Gids voor spectruminterpretatie (voor studenten)
Hoe lees je een IR-spectrum
  • 3200-3600 cm⁻¹ — O-H-rekvibratie (brede piek = waterstofbrug)
  • 2850-3000 cm⁻¹ — C-H-rekvibratie (sp³)
  • 1650-1750 cm⁻¹ — C=O-rekvibratie (ketonen, aldehyden, esters)
  • 1400-1600 cm⁻¹ — trillingen van de aromatische ring
  • 1000-1300 cm⁻¹ — C-O-rekvibratie (ethers, alcoholen)
  • Geen absorptie = geen functionele groep → vergelijk met een referentie

Bronnen: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Wetenschappelijke referenties (Chicago Author-Date) (7 bronnen)
  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. ↗
Structurele eigenschappenMolGod_STRUCT3D_1

Structurele gegevens worden geladen...

❓ Veelgestelde vragen (4)MolGod_FAQ_1
What is the boiling point of 111-76-2?
The boiling point of 111-76-2 is 171.1.
Nuttig?
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).
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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.
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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.
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Structuurbestanden downloadenMolGod_STRDL_1

Moleculaire structuurbestanden uit de PubChem-database (NIH). Compatibel met programma's: Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Omrekenaar voor concentratie-eenheden LIVE MolGod_UNITCONV_1

Voer de concentratie 2-Butoxyethanol in een willekeurige eenheid in — de rest wordt automatisch berekend.

MW: 118.17 g/mol · IUPAC Gold Book ↗

⚗️ Conversieformules + citaten (per formule)
ConversieFormuleNauwkeurigheidBron
% (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)
📚 Bibliografie (8 gezaghebbende bronnen)
  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
Vergelijkbare moleculaire structurenMolGod_SIMSTR_1

Vergelijkbare structuren worden geladen...

🧪 Wizard voor het bereiden van oplossingen WIZARD MolGod_PREP_1
① Selecteer concentratie
② Doelvolume
③ Oplosmiddel

Berekeningen volgens: IUPAC Gold Book ↗, Merck ↗

Computationele chemieMolGod_COMPCHEM_1

Computationele gegevens worden geladen...

🛡️ Veiligheid — CAS 111-76-2MolGod_SAFEHUB_MAIN
Mededeling over gegevensbeperkingen. De veiligheidsinformatie op deze pagina is uitsluitend ter informatie en vervangt geen volledig veiligheidsinformatieblad (SDS). Raadpleeg vóór gebruik van het product het actuele veiligheidsinformatieblad van de fabrikant en de GHS/CLP-richtlijnen. De CLP-indeling geldt voor de zuivere bulkstof, niet voor commerciële formuleringen.

GHS/CLP-indeling — Verordening (EG) nr. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Gevaar (Danger)
GHS06 — Giftig
GHS06 Giftig
GHS07 — Irriterend / schadelijk
GHS07 Irriterend / schadelijk

🚨 Gevarenaanduidingen (H)

  • H331 — Giftig bij inademing.
  • H302 — Schadelijk bij inslikken.
  • H315 — Veroorzaakt huidirritatie.
  • H319 — Veroorzaakt ernstige oogirritatie.

🛡 Voorzorgsmaatregelen (P)

  • P261 — Inademing van stof/rook/gas/nevel/dampen/spuitnevel vermijden.
  • P264 — Na het werken met dit product … grondig wassen.
  • P203 — Vóór gebruik alle veiligheidsinstructies raadplegen, lezen en opvolgen.

✓ Geharmoniseerde indeling overeenkomstig bijlage VI bij de CLP-verordening (EG) 1272/2008 (officiële, bindende indeling). Indexnummer: 603-014-00-0.

Referentie (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 — Groep 3: niet in te delen wat betreft kankerverwekkendheid voor de mens (beoordeeld door IARC). (Onafhankelijke beoordeling van het bewijs voor kankerverwekkendheid door IARC/WHO — vult de bovenstaande CLP-indeling aan.)
Referentie (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/.
Indeling uit de lokale MOL-GOD-lijst (snapshot) — niet geverifieerd tegen de actuele IARC-lijst. Verifiëren

Vertalingen: CLP-verordening (EG) 1272/2008, Bijlage III en IV. Gegevens: PubChem/NLM.

📚 Geconsolideerde wetenschappelijke referenties — Chicago Author-Date 10 bronnen

Referenties verzameld uit alle tabbladen van de Safety Hub. 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, Regelgeving
  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

Tabbladen met eigen referenties (Emergency, PPE, Storage, Waste) bevatten aanvullende bibliografische vermeldingen binnen hun respectieve secties.

📈 Analytische statistiek (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Plak een reeks herhaalde metingen (CSV of één getal per regel). De calculator berekent het gemiddelde, de standaardafwijking en 95% CI, en detecteert uitschieters (Grubbs + Dixon Q).

Scheidingsteken: komma, spatie, tab, nieuwe regel. Minimaal 3 metingen.
📐 Statistische formules
  • x̄ = Σxᵢ / n — rekenkundig gemiddelde
  • s² = Σ(xᵢ - x̄)² / (n-1) — steekproefvariantie
  • s = √s² — standaardafwijking
  • RSD% = (s / x̄) × 100% — relatieve standaardafwijking
  • 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

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

🧪 Bufferrecept-calculator UNIEK
Literatuur: pKa-waarden uit Goldberg NIST 81 · CRC Handbook 100th ed. · Stoll & Blanchard 1990 (DOI)

Kies een buffer uit de lijst van 20 populaire systemen → voer de streef-pH in → ontvang een exact recept met de af te wegen massa's.

Stap 1: Kies een buffersysteem

📜 Receptgeschiedenis (laatste 10)
📅 Project Planner — Lab Experiment Manager NIEUW

Plan uw volledige laboratoriumproject: voeg experimenten toe met reagentia, replicaten en duur. U ontvangt een Gantt-diagram, een boodschappenlijst (met links naar de winkel!), een budget met 10% marge en een GHS-risicomatrix.

🧪 Oplosbaarheid en compatibiliteit met oplosmiddelen MolGod_SOLUB_1
Molecuul
2-Butoxyethanol
Formule
C6H14O2
logP (XLogP3)
—
Massa (g/mol)
118.17
Polariteit
—

⚠️ GC-schatting (Hoftyzer–Van Krevelen). Geen HSP-literatuurgegevens voor deze CAS — nauwkeurigheid ±2 MPa½. Experimenteel verifiëren.

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.
📚 Wetenschappelijke referenties voor oplosmiddelen (Chicago Author-Date) — klik om uit te vouwen

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
Oplosbaarheidstheorie (toegepast bij de voorspelling van compatibiliteit):
  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-formule.
  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 — Volledige tabellarische set van 250+ oplosmiddelen (ε, μ, doniciteit, acceptorgetallen).
  8. PubChem Compound Database — CAS 111-76-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Volledige bibliografie in het accordeon REFERENTIES (onderaan de pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Controleer de reactiecompatibiliteit MolGod_RXNCOMP_1
3 0 0
Gezondheid: 3/4
Ontvlambaarheid: 0/4
Reactiviteit: 0/4
Volgens NFPA 704 / berekend uit H-codes

Controleer of 2-Butoxyethanol compatibel is met een ander reagens

📦 Opslagcompatibiliteitsmatrix
Zuren Basen Oxidatoren Ontvlambaar Giftig Gazy
Zuren ✓ ✗ ✗ ✗ ⚠ ✗
Basen ✗ ✓ ⚠ ⚠ ⚠ ⚠
Oxidatoren ✗ ⚠ ✓ ✗ ⚠ ✗
Ontvlambaar ✗ ⚠ ✗ ✓ ⚠ ✗
Giftig ⚠ ⚠ ⚠ ⚠ ✓ ⚠
Gazy ✗ ⚠ ✗ ✗ ⚠ ✓
✓ Samen te bewaren · ⚠ Voorzichtig · ✗ NIET samen bewaren · OSHA Chemical Segregation ↗

Compatibiliteitsgegevens uit: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Laboratoriumcalculators (8) MolGod_LABCALC_1
Verdunning (C₁V₁=C₂V₂)
Molariteit (M=n/V)
pH-buffer (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Mol
Concentratie % → M
ppm → mg/L
Temperatuur C↔F↔K

Geverifieerde formules: IUPAC Gold Book ↗, DOI ↗

📊 Spectroscopische spectradatabases MolGod_SPECDB_3
📋 Generator van laboratoriumprotocollen MolGod_PROTOCOL_1

Protocol gegenereerd op basis van: GHS SDS, Aldrich Lab Guide ↗

🏷️ Etikettengenerator (QR) MolGod_LABEL_1
Butyl Glycol• 2-Butoxyethanol / Butyl cellosolve• IUPAC: 2-butoxyethanol• CAS: 111-76-2• EC: 203-905-0• Formule: C6H14O2• Massa: 118.17 g/molGEVAARGHS-GEVARENAANDUIDINGEN:H331 H302 H315 H319P203 P261 P264Uitsluitend voor laboratoriumgebruik!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Radardiagram van drug-likeness (Lipinski Ro5 / Veber). Groene zone = overeenstemming met de criteria.

Voorspellende gegevens — eigenschappen berekend in silico (SMILES/RDKit). Deze vervangen geen klinische studies. Niet gebruiken voor de beoordeling van geneesmiddelen zonder experimentele verificatie.

MW118.2LogP0.8HBD1HBA2RotB5TPSA29.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=118)✗ REOS (MW=118)✗ Lead-like Ro3 (RotB=5)
EigenschapWaardeBeoordeling
Absorptie (GI)hoog✓
BBB-permeabiliteitja (dringt door)
Biobeschikbaarheid (Daina 2017)
55%
CYP450-profielCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
PAINS-waarschuwingen0✓
Brenk-waarschuwingen0✓
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)✓ nee
P-gp-substraat—
Ames-mutageniteit✓ nee
DILI (hepatotox.)—
LogS (wateroplosb.)—
Bronnen (ADMET-methodologie)
  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
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  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.
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  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 ↗]
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  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 ↗]
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  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.
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  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 ↗]
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📚 Overzicht van de wetenschappelijke literatuur — CAS 111-76-2MolGod_LITHUB_MAIN
⭐ Belangrijkste bevindingen (wetenschappelijke literatuur) 17 publicaties
🏆 CAS 111-76-2 — multi-criteria ranking (W12): 30% citaties · 20% recentheid · 20% onderwerp · 15% historisch · 15% open access.
  1. #1
    R. Gerald Arokiaraj, S. Ravikumar, R. Raju et al. (2022) · Chemical Thermodynamics and Thermal Analysis
    Waarom het belangrijk is: Open access
    SCORE 8.56 Mechanisme 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
    Waarom het belangrijk is: Recent (2023) · open access
    SCORE 8.25 Mechanisme Citations: 4 Open Access DOI ↗
  3. #3
    Andrea Hartwig (2026) · MAK Collection for Occupational Health and Safety
    Waarom het belangrijk is: Recent (2026) · open access
    SCORE 8.06 Mechanisme Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    Corley RA; Bormett GA; Ghanayem BI (1994) · Toxicology and applied pharmacology
    Waarom het belangrijk is: Verplicht citaat (canon)
    SCORE 7.43 Farmacologie MUST-CITE Citations: 87 DOI ↗
  5. #5
    Sara Heidari Goudarzi; Vahid Javanbakht; Maryam Mehrabi (2025)
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 7.05 Mechanisme Open Access DOI ↗
  6. #6
    Eun Jin (Jenny) Song Kuromoto; Shane Stephen Que Hee (2025)
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗
  7. #7
    Eun Jin Song Kuramoto; Shane Que Hee (2025) · Materials
    Waarom het belangrijk is: Recent (2025) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗ PubMed ↗
  8. #8
    Chanchal Das (2024)
    Waarom het belangrijk is: Recent (2024) · open access
    SCORE 6.25 Mechanisme Open Access DOI ↗
  9. #9
    Katarzyna Miranowicz-Dzierżawska, Miranowicz-Dzierżawska, Katarzyna, Starek, Andrzej et al. (2015) · Nofer Institute of Occupational Medicine
    Waarom het belangrijk is: Open access
    SCORE 5.98 Industrie Citations: 2 Open Access DOI ↗
  10. #10
    William Siu, Yoshikata Koga (1989) · Canadian Journal of Chemistry
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 5.17 Mechanisme Citations: 52 DOI ↗
  11. #11
    Annette L. Bunge; John M. Persichetti; Jean Paul Payan (2012) · International Journal of Pharmaceutics
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.79 Mechanisme Citations: 24 DOI ↗ PubMed ↗
  12. #12
    (2000)
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.7 Industrie Citations: 19 PubMed ↗
  13. #13
    M. Dieter (1993) · Toxicity report series
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 4.14 Farmacologie Citations: 23 PubMed ↗
  14. #14
    Chemical Insights Research Institute (20410063) (2022)
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 3.6 Mechanisme DOI ↗
  15. #15
    et al. (2011) · Occupational and Environmental Medicine
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 2.91 Industrie Citations: 3 DOI ↗ PubMed ↗
  16. #16
    Lisa M. Kamendulis; Stacy M. Corthals; James E. Klaunig (2010) · Toxicology
    Waarom het belangrijk is: Geselecteerd op basis van een multicriteria-score (citaties + recentheid + onderwerp + historisch + OA).
    SCORE 2.61 Mechanisme Citations: 3 DOI ↗ PubMed ↗
  17. #17
    Angerer J; Lichterbeck E; Begerow J et al. (1990) · International archives of occupational and environmental health
    Waarom het belangrijk is: Verplicht citaat (canon)
    SCORE 0 Industrie MUST-CITE DOI ↗
🔬 HPLC — methoden en parameters — CAS 111-76-2MolGod_HPLCHUB_MAIN
📈 HPLC-gradiënt — optimalisator (LSS) SJABLOON

Gradiënt gebaseerd op PubChem XLogP3 + LSS (Snyder et al. 2010, hfdst. 9).

  • Kolom: C18
  • Buffer: phosphate
  • Debiet: 1 mL/min
  • logP: 0.8 (PubChem XLogP3)
  • Ramp: 11% → 95% B, 10 min
  • Totale analysetijd: 23 min
t (min) %A %B flow (mL/min) Opmerking
0 89 11 1 start (evenwicht)
2 89 11 1 einde van de initiële hold
12 5 95 1 einde van de LSS-ramp
17 5 95 1 kolomspoeling
18 89 11 1 terug naar init
23 89 11 1 her-equilibratie
📚 Wetenschappelijke referenties (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

📐 Kolomafmetingen — van Deemter-calculator N=12,466

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

Afmetingen150 × 4.6 mm, 5 µm
Theoretische schotels (N)12,466
N bij u_opt12,500
HETP (huidig)12.032 µm
Min. HETP12 µm
Lineaire snelheid (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Tegendruk (ΔP)42.1 bar
Analysetijd (dood volume)2.49 min
📚 Wetenschappelijke referenties (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

🧪 Mobiele fase — compatibiliteitsmatrix MISCIBLE
Component Naam UV-cutoff (nm) P' Detectoren
Oplosm. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Oplosm. 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 — compatibel met beide oplosmiddelen.

📚 Wetenschappelijke referenties (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=...

Volledige HPLC-methodegids Peer-reviewed

Molecuulspecifieke scenario's, probleemoplossing en literatuurverwijzingen

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.

Echt chemicusprobleem

First gradient — what to do step by step

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

Hoe wij dit oplossen

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

Interactieve calculator

Deep Education

De chemie van de mobiele fase begrijpen

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: —

Veelgestelde vragen

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

Source: r/chemistry

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

Source: ResearchGate

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

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

Gradient Problem From The Lab

MS/MS for trace impurities

You need an LOQ of 0.01%. UV cannot manage it. Triple quad — which MRM transitions to choose without an impurity standard?

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.

Veelgestelde vragen

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

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

Source: Snyder Seminar

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

Source: LCGC

Column Choice Dilemma

Your First HPLC Analysis Ever

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

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

Veelgestelde vragen

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

Source: Agilent App Notes

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

Source: Phenomenex Knowledge

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

Eksport chromatogramu do raportu

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

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

Auto-dilution dla high-range samples

80% of samples in spec, 20% out-of-range (>120%). Manual re-dilution = 2h per day. How to automate it with the autosampler?

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

Veelgestelde vragen

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

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

Prep Mistakes That Ruined The Run

Eksport chromatogramu do raportu

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

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

Forensische analyse — echte faalverhalen Geleerde lessen

Echte missers van chemici — wat er gebeurde, wat hielp, wat te vermijden.

Incorrect integration — publication rejected

Kasia M., PhD Analytical Chemistry, UJ 2025-06-03 Poziom 4/5
Wat er gebeurde:

Submission to JPBA. Reviewer 2: „Peak at 12.4 min shows manual integration, but baseline slope suggests co-elution". I had to revalidate the whole method. 3 months of delay.

💡 Lekcja:

Manual integration = a red flag for reviewers. Solve CO-ELUTION in methods dev, not in integration. Optimise the gradient instead of force-fitting the peak.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Wat er gebeurde:

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

💡 Lekcja:

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

Bibliografie en referenties

[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

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 111-76-2). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
Diethylene glycol monomethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Ethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol monohexyl ether
Ta sama kategoria · Ta sama kategoria produktu
Diethylene glycol dimethyl ether
Ta sama kategoria · Ta sama kategoria produktu
Propylene glycol monomethyl ether (PM)
Ta sama kategoria · Ta sama kategoria produktu
📄 Analysecertificaten (CoA) CAS 111-76-2 geen MolGod_COA_2

Geen certificaten voor dit product in de database.

📚 Wetenschappelijke referenties (Chicago Author-Date) — klik om uit te klappen

Standaarden voor batchbeheer en laboratoriumcertificering — 13 onafhankelijke bronnen (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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📜 Octrooien (openbare metadata) geen gegevens MolGod_PATENT_2

Er zijn op dit moment geen openbare octrooimetadata voor deze stof gevonden in Crossref / OpenAlex. De gegevens worden automatisch aangevuld na de volgende cacheverversing (24h).

📚 Referenties (Chicago Author-Date) — klik om uit te klappen
  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
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📚 REFERENTIES (Verzamelde bibliografie, Chicago Author-Date) 122 items

Alle wetenschappelijke bronnen die in de accordeons hierboven voor CAS 111-76-2 worden geciteerd.Formaat: Chicago Manual of Style 17e ed., Author-Date-systeem.

🗄️ Wetenschappelijke databanken

  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/.
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📐 Standaarden / Richtlijnen

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  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.
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📖 Boeken

  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.
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📘 Monografieën

  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/.

📄 Wetenschappelijke artikelen (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.
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