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

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

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

Related products

🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D 2-Butoxyethanol, CAS 111-76-2, formula molecolare C6H14O2, massa molare 118.17 g/mol

Dati trascritti da registri normativi e letteratura tecnica, con indicazione della fonte e dell'edizione. Non sostituiscono la scheda di dati di sicurezza del fornitore. I campi privi di fonte registrata sono contrassegnati come tali.

📊 Dati chimico-fisici — CAS 111-76-2MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C6H14O2
MW: 118.17 g/mol
CAS: 111-76-2
Aspetto: Liquido incolore
Odore: Mild, ether-like odor

Proprietà dettagliate

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

Proprietà Valore Unità Conditions Source
Densità (ρ) 0.902 at 20 °C (USCG, 1999) - Less dense than water; will float[1] CAMEO Chemicals ↗
Punto di fusione (mp) -70 °C (NTP, 1992) CAMEO Chemicals ↗
Punto di ebollizione (bp) 171.1 °C at 743 mmHg (NTP, 1992) CAMEO Chemicals ↗
Punto di infiammabilità 60.6 °C (NTP, 1992) CAMEO Chemicals ↗
Tensione di vapore 0.76 mmHg at 20 °C ; 0.88 mmHg at 25 °C; 300 mmHg at 140 °C (NTP, 1992)[1] CAMEO Chemicals ↗
Solubilità in acqua greater than or equal to 100 mg/mL at 22.2 °C (NTP, 1992) CAMEO Chemicals ↗
Viscosità (η) 3.15 centistokes at 25 °C[2] Hazardous Substances Data Bank (HSDB) ↗
Indice di rifrazione (nD) Index of refraction: 1.4198 at 20 °C/D[1][2] Hazardous Substances Data Bank (HSDB) ↗
🔬 Proprietà avanzate

Identificatori chimici

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

Fonti dei dati: CAMEO Chemicals, Hazardous Substances Data Bank (HSDB)

Ultimo aggiornamento: non confermata

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Densità (ρ) · Tensione di vapore · Indice di rifrazione (nD)
  2. NLM. Hazardous Substances Data Bank (HSDB). National Library of Medicine. dotyczy: Viscosità (η) · Indice di rifrazione (nD)
Panoramica chimica: 2-ButoxyethanolMolGod_OVERVIEW_1
Formula molecolareC6H14O2[1]
Peso molecolare118.17 g/mol[1]
LogP (lipofilia)0.8[1]
Nome IUPAC2-butoxyethanol[1]
SMILESCCCCOCCO[1]
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]

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

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-03

📚 Riferimenti scientifici (Chicago Author-Date) (1 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Formula molecolare · Peso molecolare · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey

RICERCA SCIENTIFICA

[1]PubMed2021
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
[2]PubMed2020
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]PubMed2020
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]PubMed2014
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:/
[5]PubMed2013
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]PubMed2006
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
[7]PubMed2006
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
[8]PubMed2005
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
📚 Riferimenti scientifici (Chicago Author-Date) 14 refs · 2 baz

MOLECULE Bibliografia per-CAS (live da 13+ banche dati)

Fonti: 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
Stato normativo della sostanza
Questa sostanza è soggetta a requisiti normativi: gestione dei rifiuti pericolosi (BDO). Dettagli nella sezione "Stato normativo (REACH/ECHA/CLP)" e nella scheda SDS. Informazione normativa — non limita l'acquisto nel negozio.
🧮 Calcolatore stechiometricoMolGod_STOICH_1
🧪 Dati chimiciMolGod_CHEMDATA_1
Numero CAS
111-76-2
Formula molecolare
C6H14O2
Massa molare
118.17 g/mol
Nome IUPAC (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.
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
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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

🔍 Identificatori esterniMolGod_EXTID_1
11 su 16 sistemi ID69%
DatabaseIdentificatoreAzioni
CAS Registry Number111-76-2Apri →
PubChem CID8133[1]Apri →
InChIKeyPOAOYUHQDCAZBD-UHFFFAOYSA-N[1]Apri →
SMILESCCCCOCCO[1]
EC Number203-905-0[2]Apri →
KEGG CompoundC19355Apri →
HMDBHMDB0031327Apri →
ChemSpider13836399[3]Apri →
UNII (FDA)I0P9XEZ9WVApri →
NSC Number (NCI)60759Apri →
WikiData QIDQ421557Apri →

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

📚 Riferimenti scientifici (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.

Bibliografia (estesa) (9)

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

Tipi di spettri disponibili: IR

Spettro IR (KBr, 4000-400 cm⁻¹)

440 punti dati · Fonte: NIST WebBook · NIST ↗ · 📥 JCAMP-DX
🎓 Guida all'interpretazione degli spettri (per studenti)
Come leggere uno spettro IR
  • 3200-3600 cm⁻¹ — stiramento O-H (picco allargato = legame a idrogeno)
  • 2850-3000 cm⁻¹ — stiramento C-H (sp³)
  • 1650-1750 cm⁻¹ — stiramento C=O (chetoni, aldeidi, esteri)
  • 1400-1600 cm⁻¹ — vibrazioni dell'anello aromatico
  • 1000-1300 cm⁻¹ — stiramento C-O (eteri, alcoli)
  • Nessun assorbimento = gruppo funzionale assente → confrontare con un riferimento

Fonti: LibreTexts ↗, Silverstein (Spectrometric ID) ↗

📚 Riferimenti scientifici (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.
Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (4)MolGod_FAQ_1
What is the boiling point of 111-76-2?
The boiling point of 111-76-2 is 171.1.
Utile?
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).
Utile?
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.
Utile?
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.
Utile?
➕ Suggerisci una domanda
Scarica i file di strutturaMolGod_STRDL_1

File di struttura molecolare dal database PubChem (NIH). Compatibili con i programmi: Avogadro, PyMOL, Jmol, ChemDraw.

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

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione 2-Butoxyethanol in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 118.17 g/mol · IUPAC Gold Book ↗

⚗️ Formule di conversione + citazioni (per formula)
ConversionFormulaAccuratezzaSource
% (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)
📚 Bibliografia (8 fonti autorevoli)
  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
Strutture molecolari similiMolGod_SIMSTR_1

Caricamento di strutture simili...

🧪 Procedura guidata di preparazione della soluzione WIZARD MolGod_PREP_1
① Seleziona la concentrazione
② Volume finale
③ Solvente

Calcoli secondo: IUPAC Gold Book ↗, Merck ↗

Chimica computazionaleMolGod_COMPCHEM_1

Caricamento dei dati computazionali...

🛡️ Sicurezza — CAS 111-76-2MolGod_SAFEHUB_MAIN
Avviso sulle limitazioni dei dati. Le informazioni sulla sicurezza contenute in questa pagina hanno carattere informativo e non sostituiscono la scheda di dati di sicurezza (SDS) completa. Prima di utilizzare il prodotto, consultare la scheda di dati di sicurezza aggiornata del produttore e le linee guida GHS/CLP. La classificazione CLP riguarda la sostanza pura bulk, non i preparati commerciali.

Classificazione GHS/CLP — Regolamento (CE) n. 1272/2008 + UN GHS Rev. 9 (2021).

⚠️ Pericolo (Danger)
GHS06 — Tossico
GHS06 Tossico
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo

🚨 Indicazioni di pericolo (H)

  • H331 — Tossico se inalato.
  • H302 — Nocivo se ingerito.
  • H315 — Provoca irritazione cutanea.
  • H319 — Provoca grave irritazione oculare.

🛡 Consigli di prudenza (P)

  • P261 — Evitare di respirare la polvere/i fumi/i gas/la nebbia/i vapori/gli aerosol.
  • P264 — Lavare accuratamente … dopo l’uso.
  • P203 — Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 603-014-00-0.

Riferimento (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 — Gruppo 3: non classificabile quanto alla cancerogenicità per l'uomo (valutato dall'IARC). (Valutazione indipendente delle evidenze di cancerogenicità da parte di IARC/WHO — integra la classificazione CLP soprastante.)
Riferimento (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/.
Classificazione dall'elenco locale MOL-GOD (snapshot) — non verificata rispetto all'elenco IARC corrente. Verifica

Traduzioni: Regolamento CLP (CE) 1272/2008, Allegato III e IV. Dati: PubChem/NLM.

📚 Riferimenti scientifici consolidati — Chicago Author-Date 10 sources

Riferimenti raccolti da tutte le schede del 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, Normative
  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

Le schede con riferimenti propri (Emergency, PPE, Storage, Waste) contengono ulteriori voci bibliografiche all'interno delle rispettive sezioni.

📈 Statistica analitica (t-test · RSD · Grubbs · Q-Dixon) ICH Q2

Incolla una serie di misure replicate (CSV oppure un numero per riga). Il calcolatore calcolerà la media, la deviazione standard e il 95% CI, e rileverà gli outlier (Grubbs + Dixon Q).

Separatore: virgola, spazio, tab, nuova riga. Min 3 misurazioni.
📐 Formule statistiche
  • x̄ = Σxᵢ / n — media aritmetica
  • s² = Σ(xᵢ - x̄)² / (n-1) — varianza campionaria
  • s = √s² — deviazione standard
  • RSD% = (s / x̄) × 100% — deviazione standard relativa
  • CI₉₅ = x̄ ± t(0.05, n-1) × s / √n — Student's t
  • G = |xᵢ - x̄| / s — test di Grubbs
  • Q = |xsuspect - xnearest| / |xmax - xmin| — Dixon Q-test

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

🧪 Calcolatore di ricette per tamponi UNIQUE

Scegli un tampone dall'elenco di 20 sistemi popolari → inserisci il pH target → otterrai una ricetta esatta con le masse da pesare.

Passo 1: Scegli un sistema tampone

📜 Cronologia delle ricette (ultime 10)
📅 Project Planner — Gestore degli esperimenti di laboratorio NOVITÀ

Pianifica l'intero progetto di laboratorio: aggiungi esperimenti con reagenti, repliche e durata. Otterrai un diagramma di Gantt, una lista degli acquisti (con link al negozio!), un budget con un margine del 10% e una matrice dei rischi GHS.

🧪 Solubilità e compatibilità con i solventi MolGod_SOLUB_1
Molecola
2-Butoxyethanol
Formula
C6H14O2
logP (XLogP3)
Massa (g/mol)
118.17
Polarità

⚠️ Stima GC (Hoftyzer-Van Krevelen). Nessun dato HSP di letteratura per questo CAS — precisione ±2 MPa½. Verificare sperimentalmente.

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.
📚 Riferimenti scientifici per i solventi (Chicago Author-Date) — clicca per espandere

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
Teoria della solubilità (applicata nella previsione della compatibilità):
  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 — Tripletta HSP (dD, dP, dH) + formula Ra.
  3. Stefanis, E., and C. Panayiotou. 2008. "Prediction of Hansen Solubility Parameters with a New Group-Contribution Method." Int J Thermophys 29: 568–585. https://doi.org/10.1007/s10765-008-0415-z
  4. Reichardt, Christian, and Thomas Welton. 2011. Solvents and Solvent Effects in Organic Chemistry. 4th ed. Wiley-VCH. https://doi.org/10.1002/9783527632220 — E_T(30) polarity scale, solwatochromia.
  5. Snyder, Lloyd R., Joseph J. Kirkland, and John W. Dolan. 2010. Introduction to Modern Liquid Chromatography. 3rd ed. Wiley. https://doi.org/10.1002/9780470508183 — Eluotropic series, polarity index.
  6. Van Krevelen, D. W., and K. Te Nijenhuis. 2009. Properties of Polymers. 4th ed. Elsevier. https://doi.org/10.1016/B978-0-08-054819-7.X0001-5 — Hoftyzer–Van Krevelen group contribution dla dD/dP/dH z SMILES.
  7. Marcus, Yizhak. 1998. The Properties of Solvents. Wiley Series in Solution Chemistry, Vol. 4. ISBN 9780471983699 — Set tabulare completo di 250+ solventi (ε, μ, donicità, numeri di accettore).
  8. PubChem Compound Database — CAS 111-76-2 lookup ↗ — logP (XLogP3), water solubility experimental + predicted.

Bibliografia completa nell'accordion RIFERIMENTI (in fondo alla pagina) — Chicago Manual of Style 17th ed., Author-Date.

⚗️ Verifica la compatibilità della reazione MolGod_RXNCOMP_1
3 0 0
Salute: 3/4
Infiammabilità: 0/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se 2-Butoxyethanol è compatibile con un altro reagente

📦 Matrice di compatibilità di stoccaggio
Acidi Bases Ossidanti Infiammabile Tossico Gazy
Acidi
Bases
Ossidanti
Infiammabile
Tossico
Gazy
✓ Conservabili insieme · ⚠ Attenzione · ✗ NON conservare insieme · OSHA Chemical Segregation ↗

Dati di compatibilità da: Bretherick's Handbook (7th ed.) ↗, GESTIS ↗, ECHA REACH ↗, NFPA 704 ↗

🧮 Calcolatori da laboratorio (8) MolGod_LABCALC_1
Dilution (C₁V₁=C₂V₂)
Molarità (M=n/V)
Tampone pH (Henderson-Hasselbalch)
Beer-Lambert (A=εcl)
Massa → Moli
Concentration % → M
ppm → mg/L
Temperature C↔F↔K

Formule verificate: IUPAC Gold Book ↗, DOI ↗

📊 Database di spettri spettroscopici MolGod_SPECDB_3
📋 Generatore di protocolli di laboratorio MolGod_PROTOCOL_1

Protocollo generato sulla base di: GHS SDS, Aldrich Lab Guide ↗

🏷️ Generatore di etichette (QR) MolGod_LABEL_1
Butyl Glycol• 2-Butoxyethanol / Butyl cellosolve• IUPAC: 2-butoxyethanol• CAS: 111-76-2• EC: 203-905-0• Formula: C6H14O2• Massa: 118.17 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H331 H302 H315 H319P203 P261 P264Solo per uso di laboratorio!Anhui Eapearl Chemical Co., Ltd.12th Floor, Tongguan Number Valley, Tongling, Anhui, China+86 186 5620 1888[email protected]epchems.com
Deskryptory Lipinskiego (struktura)

Grafico radar di drug-likeness (Lipinski Ro5 / Veber). Zona verde = conformità ai criteri.

Dati predittivi — proprietà calcolate in silico (SMILES/RDKit). Non sostituiscono gli studi clinici. Non utilizzare per la valutazione di farmaci senza verifica sperimentale.

MW118.2LogP0.8HBD1HBA2RotB5TPSA29.5 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=118)✗ REOS (MW=118)✗ Lead-like Ro3 (RotB=5)
ProprietàValoreValutazione
Absorption (GI)alto
Permeabilità BBBsì (attraversa)
Biodisponibilità (Daina 2017)
55%
CYP450 profileCYP1A2 non-inhibitorCYP2C9 non-inhibitorCYP2C19 non-inhibitorCYP2D6 non-inhibitorCYP3A4 non-inhibitor
Allerte PAINS0
Allerte Brenk0
pKa (pH 7.4)7 (heuristic)
hERG (cardiotox.)✓ no
Substrato P-gp
Mutagenicità Ames✓ no
DILI (epatotox.)
LogS (solub. acq.)
Fonti (metodologia ADMET)
  1. Lipinski, Christopher A., Franco Lombardo, Beryl W. Dominy, and Paul J. Feeney. 1997. "Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings." Advanced Drug Delivery Reviews 23 (1-3): 3-25.
  2. Veber, Daniel F., Stephen R. Johnson, Hung-Yuan Cheng, et al. 2002. "Molecular properties that influence the oral bioavailability of drug candidates." Journal of Medicinal Chemistry 45 (12): 2615-2623.
  3. Daina, Antoine, Olivier Michielin, and Vincent Zoete. 2017. "SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness." Scientific Reports 7: 42717.
  4. Egan, William J., and Gregory Lauri. 2002. "Prediction of intestinal permeability." Advanced Drug Delivery Reviews 54 (3): 273-289.
  5. Baell, Jonathan B., and Georgina A. Holloway. 2010. "New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries." Journal of Medicinal Chemistry 53 (7): 2719-2740.
  6. Brenk, Ruth, Alessandro Schipani, Daniel James, et al. 2008. "Lessons learnt from assembling screening libraries for drug discovery for neglected diseases." ChemMedChem 3 (3): 435-444.
  7. Ertl, Peter, and Ansgar Schuffenhauer. 2009. "Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions." Journal of Cheminformatics 1: 8.
  8. Bickerton, G. Richard, Gaia V. Paolini, Jérémy Besnard, Sorel Muresan, and Andrew L. Hopkins. 2012. "Quantifying the Chemical Beauty of Drugs." Nature Chemistry 4 (2): 90-98.
  9. Hopkins, Andrew L., and Colin R. Groom. 2002. "The Druggable Genome." Nature Reviews Drug Discovery 1 (9): 727-730.
  10. Ghose, Arup K., Vellarkad N. Viswanadhan, and John J. Wendoloski. 1999. "A Knowledge-Based Approach in Designing Combinatorial or Medicinal Chemistry Libraries for Drug Discovery." Journal of Combinatorial Chemistry 1 (1): 55-68.
  11. Tice, Raymond R., Christopher P. Austin, Robert J. Kavlock, and John R. Bucher. 2013. "Improving the Human Hazard Characterization of Chemicals: A Tox21 Update." Environmental Health Perspectives 121 (7): 756-765.
  12. Leeson, Paul D., and Brian Springthorpe. 2007. "The Influence of Drug-Like Concepts on Decision-Making in Medicinal Chemistry." Nature Reviews Drug Discovery 6 (11): 881-890.
  13. Hann, Michael M. 2011. "Molecular Obesity, Potency and Other Addictions in Drug Discovery." MedChemComm 2 (5): 349-355.
  14. Davies, Mark, Michał Nowotka, George Papadatos, et al. 2015. "ChEMBL Web Services: Streamlining Access to Drug Discovery Data and Utilities." Nucleic Acids Research 43 (W1): W612-W620.
  15. Walters, W. Patrick, and Mark A. Murcko. 2002. "Prediction of 'Drug-Likeness.'". Advanced Drug Delivery Reviews 54 (3): 255–271. https://doi.org/10.1016/S0169-409X(02)00003-0.
  16. Congreve, Miles, Robin Carr, Christopher Murray, and Harren Jhoti. 2003. "A 'Rule of Three' for Fragment-Based Lead Discovery?" Drug Discovery Today 8 (19): 876–877. https://doi.org/10.1016/S1359-6446(03)02831-9.
  17. Brenk, Ruth, Alessandro Schipani, Daniel James, Agata Krasowski, Iain Hugh Gilbert, Julie Frearson, and Paul Graham Wyatt. 2008. "Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases." ChemMedChem 3 (3): 435-444.
  18. Schomburg, Karen T., Sascha Bietz, Hans Briem, Andrea M. Henzler, Stefan Urbaczek, and Matthias Rarey. 2014. "Facing the Challenges of Structure-Based Target Prediction by Inverse Virtual Screening." Journal of Chemical Information and Modeling 54 (6): 1676-1686.
  19. Bemis, Guy W., and Mark A. Murcko. 1996. "The Properties of Known Drugs. 1. Molecular Frameworks." Journal of Medicinal Chemistry 39 (15): 2887-2893.
  20. Schomburg, Karen T., and Matthias Rarey. 2014. "What Is the Potential of Structure-Based Target Prediction Methods?" Future Medicinal Chemistry 6 (17): 1987-1989.
  21. 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 ↗]
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  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]
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  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.
🧪 Assistente di preparazione della soluzione (Smart Prep) MolGod_PREP_2

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📚 Panoramica della letteratura scientifica — CAS 111-76-2MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 17 publications
🏆 CAS 111-76-2 — multi-criteria ranking (W12): 30% citazioni · 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
    Perché è importante: Open access
    SCORE 8.56 Meccanismo 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
    Perché è importante: Recente (2023) · open access
    SCORE 8.25 Meccanismo Citations: 4 Open Access DOI ↗
  3. #3
    Andrea Hartwig (2026) · MAK Collection for Occupational Health and Safety
    Perché è importante: Recente (2026) · open access
    SCORE 8.06 Meccanismo Citations: 3 Open Access DOI ↗ PubMed ↗
  4. #4
    Corley RA; Bormett GA; Ghanayem BI (1994) · Toxicology and applied pharmacology
    Perché è importante: Must-cite (canone)
    SCORE 7.43 Farmacologia MUST-CITE Citations: 87 DOI ↗
  5. #5
    Sara Heidari Goudarzi; Vahid Javanbakht; Maryam Mehrabi (2025)
    Perché è importante: Recente (2025) · open access
    SCORE 7.05 Meccanismo Open Access DOI ↗
  6. #6
    Eun Jin (Jenny) Song Kuromoto; Shane Stephen Que Hee (2025)
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗
  7. #7
    Eun Jin Song Kuramoto; Shane Que Hee (2025) · Materials
    Perché è importante: Recente (2025) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗ PubMed ↗
  8. #8
    Chanchal Das (2024)
    Perché è importante: Recente (2024) · open access
    SCORE 6.25 Meccanismo Open Access DOI ↗
  9. #9
    Katarzyna Miranowicz-Dzierżawska, Miranowicz-Dzierżawska, Katarzyna, Starek, Andrzej et al. (2015) · Nofer Institute of Occupational Medicine
    Perché è importante: Open access
    SCORE 5.98 Industria Citations: 2 Open Access DOI ↗
  10. #10
    William Siu, Yoshikata Koga (1989) · Canadian Journal of Chemistry
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 5.17 Meccanismo Citations: 52 DOI ↗
  11. #11
    Annette L. Bunge; John M. Persichetti; Jean Paul Payan (2012) · International Journal of Pharmaceutics
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.79 Meccanismo Citations: 24 DOI ↗ PubMed ↗
  12. #12
    (2000)
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.7 Industria Citations: 19 PubMed ↗
  13. #13
    M. Dieter (1993) · Toxicity report series
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.14 Farmacologia Citations: 23 PubMed ↗
  14. #14
    Chemical Insights Research Institute (20410063) (2022)
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 3.6 Meccanismo DOI ↗
  15. #15
    et al. (2011) · Occupational and Environmental Medicine
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 2.91 Industria Citations: 3 DOI ↗ PubMed ↗
  16. #16
    Lisa M. Kamendulis; Stacy M. Corthals; James E. Klaunig (2010) · Toxicology
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 2.61 Meccanismo Citations: 3 DOI ↗ PubMed ↗
  17. #17
    Angerer J; Lichterbeck E; Begerow J et al. (1990) · International archives of occupational and environmental health
    Perché è importante: Must-cite (canone)
    SCORE 0 Industria MUST-CITE DOI ↗
🔬 HPLC — metodi e parametri — CAS 111-76-2MolGod_HPLCHUB_MAIN
📈 Gradiente HPLC — ottimizzatore (LSS) MODELLO

Gradiente basato su PubChem XLogP3 + LSS (Snyder et al. 2010, cap. 9).

  • Colonna: C18
  • Tampone: phosphate
  • Flusso: 1 mL/min
  • logP: 0.8 (PubChem XLogP3)
  • Ramp: 11% → 95% B, 10 min
  • Tempo totale di analisi: 23 min
t (min) %A %B flow (mL/min) Commento
0 89 11 1 avvio (equilibrio)
2 89 11 1 fine mantenimento iniziale
12 5 95 1 fine rampa LSS
17 5 95 1 lavaggio della colonna
18 89 11 1 ritorno a init
23 89 11 1 riequilibrazione
📚 Riferimenti scientifici (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

📐 Dimensioni della colonna — calcolatore van Deemter 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
Piatti teorici (N)12,466
N a u_opt12,500
HETP (attuale)12.032 µm
Min. HETP12 µm
Velocità lineare (u)0.1003 cm/s
u_opt (van Deemter)0.12 cm/s
Contropressione (ΔP)42.1 bar
Tempo di analisi (volume morto)2.49 min
📚 Riferimenti scientifici (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

🧪 Fase mobile — matrice di compatibilità MISCIBLE
Componente Nome UV cutoff (nm) P' Rivelatori
Solv. Acetonitrile (MeCN) 190 5.8 UV, MS, ELSD, RID, FLD
Solv. Water 190 10.2 UV, MS, ELSD, RID, FLD
Tampone Phosphate (KH2PO4 / K2HPO4) 195 pH 2.0-3.0 / 6.5-8.0 / 11.0-12.5 MS ✗

Rivelatore: UV — compatibile con entrambi i solventi.

📚 Riferimenti scientifici (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=...

Guida completa al metodo HPLC Revisione paritaria

Scenari specifici per la molecola, risoluzione dei problemi e riferimenti bibliografici

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.

Un vero problema del chimico

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

Come lo risolviamo

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

Calcolatore interattivo

Deep Education

Comprendere la chimica della fase mobile

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

H = A + B/u + Cu

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

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

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

Cost Savings Calculator

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

1. Solwenty — ACN vs MeOH

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

2. Kolumna — z guard vs bez

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

3. Method development — SOP vs scratch

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

4. Fast gradient (high-throughput) — ROI

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

Domande frequenti

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

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

Gradient Problem From The Lab

Ghost peaks w ostatnim dniu stability

Day 90 stability pull. 6 batch × 2 repeats. W próbce widzę duplikaty peaków z poprzedniego dnia. OOS opened. 4 dni investigation. Root cause: nie pomylony carry-over, tylko buffer NH4HCO3 zostawiony w systemie weekend = bakterie.
Lesson learned (Dr. Tomasz W., PhD pharmaceutical, 2024-08-22):
NIGDY nie zostawiaj buforu w systemie >3 dni. Zawsze flush z 80% ACN/20% H2O przed weekendem. Koszt lekcji: 4 dni pracy + 3 batch release delay.

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.

Domande frequenti

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

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

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

Source: Snyder Seminar

Column Choice Dilemma

First method — how do you know where to start?

Widzisz HPLC z 5 tabletkami na ekranie: Method · Sequence · Sample · Diagnosis · Service. Klikasz Method — "No method loaded". Co teraz?

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

Domande frequenti

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

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

Detection Gotcha

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.

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

Multiplexing 4 HPLC in parallel

4 Waters Arc in series. 1 autosampler. How to synchronise the sequences to extract max throughput?

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

Domande frequenti

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

Source: USP Online

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

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

48 godzin stracone na niewidoczne piki

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.
Lesson learned (Anna K., studentka 2. rok, PW, 2024-11-15):
ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

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

Analisi forense — storie reali di fallimenti Lezioni apprese

Veri incidenti di chimici — cosa è successo, cosa ha aiutato, cosa evitare.

Method transfer from Warsaw to Krakow failed

R&D team, 2 sites 2025-09-18 Poziom 5/5
Cosa è successo:

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.

48 godzin stracone na niewidoczne piki

Anna K., studentka 2. rok, PW 2024-11-15 Poziom 2/5
Cosa è successo:

Day 1 — I prepared the sample, injected it, baseline flat. Day 2 — I repeated it 6× with different samples. Nothing. Wave check? Professor: "Take a look at the DAD scan". λ_max = 214 nm, and I had 254 nm set.

💡 Lekcja:

ALWAYS run a UV scan of an unknown compound BEFORE the method. 254 nm = aromatics only. 210 nm = universal. Time saved: 2 days of work.

Bibliografia e riferimenti

[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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🔄 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
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Ethylene glycol dimethyl ether
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Diethylene glycol monohexyl ether
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Diethylene glycol dimethyl ether
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Propylene glycol monomethyl ether (PM)
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📄 Certificati di Analisi (CoA) CAS 111-76-2 nessuno MolGod_COA_2

Nessun certificato per questo prodotto nel database.

📚 Riferimenti scientifici (Chicago Author-Date) — fare clic per espandere

Standard di gestione dei lotti e di certificazione di laboratorio — 13 fonti indipendenti (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
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Bibliografia (estesa) (8)

  1. ★★★★☆ OPENLIBRARY 🔓 OPEN Canada. Environment Canada. 2002. "2-butoxyethanol." Environment Canada. link [consultato: 2026-09-21] CC0 (metadata)
  2. ★★★★☆ OPENLIBRARY 🔓 OPEN J. Wess. 1998. "2-butoxyethanol." World Health Organization. link [consultato: 2026-09-21] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. 2002. "Toxicological Profile for 2-Butoxyethanol and 2-Butoxyethanol Acetate." ATSDR's Toxicological Profiles. https://doi.org/10.1201/9781420061888_ch3. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r13. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07r21. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-07. link [consultato: 2026-09-23] CC0 (metadata)
  7. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for 2-Butoxyethanol.". https://doi.org/10.1520/d0330-93r01. link [consultato: 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 [consultato: 2026-09-21] CC0 (metadata)
Dati da PubChemFonte: PubChem (NIH)
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 122 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 111-76-2.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  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.

📐 Standard / Linee guida

  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.
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📖 Libri

  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/.

📄 Articoli scientifici (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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