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

4-Methyl-2-pentanone

MIBK

CAS 108-10-1 EC 203-550-1 C6H12O Precursor SDS published CLP Danger
IARC Gruppo 2B — Possibilmente cancerogena per l'uomo
CAS: 108-10-1 | Fonte IARC

⚠️ 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 Name4-Methyl-2-pentanone
Other NamesMIBK
CAS No.108-10-1
EINECS No.203-550-1
MFC6H12O
Molecular weight100.16
Purity99.5%
Appearanceprecursor chemicals
Density0.801 - 0.803 g/cm³
Melting point-84.7 °C
Boiling point115.9 - 117 °C
Vapour pressure15 °C

Values are typical for the standard grade. Tighter specifications are available — state the target in your inquiry and we confirm against the production batch.

Hazard classification

GHS pictogram GHS02 — Flammable GHS pictogram GHS07 — Irritant / harmful GHS pictogram GHS08 — Health hazard

Danger

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

  • H225 Highly flammable liquid and vapour
  • H351 Suspected of causing cancer
  • H332 Harmful if inhaled
  • H336 May cause drowsiness or dizziness
  • H319 Causes serious eye irritation
  • EUH066 Repeated exposure may cause skin dryness or cracking.

European Chemicals Agency. "4-methylpentan-2-one; isobutyl methyl ketone, Index No. 606-004-00-4." 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

Drum165 kg
IBC Drum1127 kg
ISO tank (20ft)24–26 m³
ISO tank (40ft)48–50 m³
4-Methyl-2-pentanone
4-Methyl-2-pentanone
4-Methyl-2-pentanone

4-Methyl-2-pentanone (Methyl Isobutyl Ketone, abbreviated as MIBK), with the chemical formula C₆H₁₂O, is a colorless transparent, flammable, volatile ketone solvent with a similar camphor or mint-like stimulating odor. The MIBK product provided by Anhui Yipu Chemical has strict purity control. Its core value lies in its excellent dissolving ability, moderate evaporation rate (boiling point approximately 116°C), and relatively low toxicity, making it an indispensable high-performance solvent and synthetic intermediate in multiple industries such as coatings, rubber, electronics, and medicine.

4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.

4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.

Product Description

Anhui Eapearl Chemical Co., Ltd., as a professional chemical supplier in China, fully understands the extensive application value of 4-methyl-2-pentanone (MIBK) as a high-performance medium-boiling-point solvent and key chemical intermediate in modern industry. At the same time, we are also acutely aware that MIBK is a flammable and irritating hazardous chemical, and its production, storage, transportation and use must strictly comply with safety and environmental protection regulations. We solemnly promise to strictly abide by all relevant laws and regulations, provide high-quality products, and place safety, health, environmental protection and compliance management at the core. 

Product Introduction 

The core value of MIBK lies in its balanced solubility and volatility, as well as its irreplaceability as a key synthetic raw material.

Key intermediate of rubber antioxidant (dominant application): MIBK is the main raw material for producing rubber antioxidant 6PPD (4020), which is an indispensable additive for radial tires. The rubber antioxidant field is MIBK’s largest consumption sector, accounting for over 40%.

High-performance coatings and ink solvents: Due to its excellent leveling property, high solubility and moderate evaporation rate, MIBK is widely used in automotive coatings (metal glitter paint, repair paint), industrial coatings, wood coatings, varnish and intaglio printing inks, significantly enhancing the gloss and printing quality of the paint film. The consumption in the surface coating field accounts for nearly 50%.

Electronic-grade precision cleaning and lithography processes: High-purity (electronic grade) MIBK is used for semiconductor wafer cleaning, photomask stripping and LCD panel cleaning, effectively removing contaminants without damaging precision components. Although it accounts for less than 8% in the electronic chemicals field, its average annual growth rate exceeds 12%, making it a high-value-added core growth point.

Pharmaceutical and pesticide extraction solvents: Used for the extraction of antibiotics (such as erythromycin), alkaloid extraction and the separation and purification of pesticide active ingredients.

Rare metal extractants and lubricant dewaxing: In the metallurgical industry, it is used for the extraction and separation of rare metals such as tantalum/nickel, zirconium/hafnium; in petroleum refining, it is used as an efficient lubricant dewaxing solvent.

4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.

4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.

Delivery&Payment method

4-Methyl-2-pentanone (MIBK / Methyl Isobutyl Ketone) is a high-boiling-point multi-functional solvent, providing applications such as chemical synthesis, pharmaceutical extraction, etc.

Frequently asked

In what packaging is 4-Methyl-2-pentanone shipped?

Standard formats are Drum (165 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 4-Methyl-2-pentanone?

Yes. A full safety data sheet for CAS 108-10-1 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 99.5%. Tighter specifications are confirmed against the production batch before shipment.

Related products

🧬 Visualizzatore di molecole 3D
Caricamento molecola...
Modello 3D Methyl Isobutyl Ketone, CAS 108-10-1, formula molecolare C6H12O, massa molare 100.16 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 108-10-1MolGod_PROPHUB_MAIN
📊 Proprietà fisico-chimiche

Riferimento rapido

Formula: C6H12O
MW: 100.16 g/mol
CAS: 108-10-1
🔬 Proprietà avanzate

Identificatori chimici

SMILES: CC(C)CC(=O)C

Ultimo aggiornamento: non confermata

Panoramica chimica: Methyl Isobutyl KetoneMolGod_OVERVIEW_1
Formula molecolareC6H12O[1]
Peso molecolare100.16 g/mol[1]
Punto di fusione-84.7 °C[1]
Punto di ebollizione116.67 °C[1][2]
Densità0.8 g/cm³[1]
LogP (lipofilia)1.3[1]
Nome IUPAC4-methylpentan-2-one[1]
SMILESCC(C)CC(=O)C[1]
InChIKeyNTIZESTWPVYFNL-UHFFFAOYSA-N[1]

Sinonimi: 4-Methyl-2-pentanone · METHYL ISOBUTYL KETONE · 4-Methylpentan-2-one · 108-10-1 · Isopropylacetone

Fonti dei dati: PubChem (NLM/NIH)
Ultimo aggiornamento: 2026-09-21

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: Formula molecolare · Peso molecolare · Punto di fusione · Punto di ebollizione · Densità · LogP (lipofilia) · Nome IUPAC · SMILES · InChIKey
  2. NIST. Chemistry WebBook, SRD 69. National Institute of Standards and Technology. dotyczy: Punto di ebollizione

RICERCA SCIENTIFICA

[1]PubMed2024
Api AM, Belsito D, Botelho D et al.. (2024). "RIFM fragrance ingredient safety assessment, 4-methyl-4-phenyl-2-pentanone, CAS Registry Number 7403-42-1.". Food and chemical toxicology : an internation
[2]PubMed2024
Yue Z, Sun LL, Wen JL et al.. (2024). "Simultaneous production of furfural, lignin and cellulose-rich residue from Eucalyptus urophylla × E. grandis by ChCl/1,2-propanediol/MIBK biphasic system pretre
[3]PubMed2023
Tang Z, Li Q, Di J et al.. (2023). "An efficient chemoenzymatic cascade strategy for transforming biomass into furfurylamine with lobster shell-based chemocatalyst and mutated ω-transaminase biocataly
[4]PubMed2023
Sun LL, Yue Z, Sun SC et al.. (2023). "Microwave-assisted choline chloride/1,2-propanediol/methyl isobutyl ketone biphasic system for one-pot fractionation and valorization of Eucalyptus biomass.". Bi
[5]PubMed2019
Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, 4-methyl-2-pentanone, CAS Registry Number 108-10-1.". Food and chemical toxicology : an international journal
[6]PubMed2016
Hughes BJ, Thomas J, Lynch AM et al.. (2016). "Methyl isobutyl ketone-induced hepatocellular carcinogenesis in B6C3F(1) mice: A constitutive androstane receptor (CAR)-mediated mode of action.". Regula
[7]PubMed2015
Borghoff SJ, Poet TS, Green S et al.. (2015). "Methyl isobutyl ketone exposure-related increases in specific measures of α2u-globulin (α2u) nephropathy in male rats along with in vitro evidence of rev
[8]Europe PMC2007
(2007). "Toxicology and carcinogenesis studies of methyl isobutyl ketone (Cas No. 108-10-1) in F344/N rats and B6C3F1 mice (inhalation studies).".
📚 Riferimenti scientifici (Chicago Author-Date) 13 refs · 2 baz

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

Fonti: db:pubmed (12) · db:Europe PMC (1)

  1. db:pubmed Api AM, Belsito D, Botelho D et al.. (2024). "RIFM fragrance ingredient safety assessment, 4-methyl-4-phenyl-2-pentanone, CAS Registry Number 7403-42-1.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2023.114388
  2. db:pubmed Yue Z, Sun LL, Wen JL et al.. (2024). "Simultaneous production of furfural, lignin and cellulose-rich residue from Eucalyptus urophylla × E. grandis by ChCl/1,2-propanediol/MIBK biphasic system pretreatment.". International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2024.133522
  3. db:pubmed Tang Z, Li Q, Di J et al.. (2023). "An efficient chemoenzymatic cascade strategy for transforming biomass into furfurylamine with lobster shell-based chemocatalyst and mutated ω-transaminase biocatalyst in methyl isobutyl ketone-water.". Bioresource technology. https://doi.org/10.1016/j.biortech.2022.128424
  4. db:pubmed Sun LL, Yue Z, Sun SC et al.. (2023). "Microwave-assisted choline chloride/1,2-propanediol/methyl isobutyl ketone biphasic system for one-pot fractionation and valorization of Eucalyptus biomass.". Bioresource technology. https://doi.org/10.1016/j.biortech.2022.128392
  5. db:pubmed Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, 4-methyl-2-pentanone, CAS Registry Number 108-10-1.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2019.110587
  6. db:pubmed Hughes BJ, Thomas J, Lynch AM et al.. (2016). "Methyl isobutyl ketone-induced hepatocellular carcinogenesis in B6C3F(1) mice: A constitutive androstane receptor (CAR)-mediated mode of action.". Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2016.09.024
  7. db:pubmed Borghoff SJ, Poet TS, Green S et al.. (2015). "Methyl isobutyl ketone exposure-related increases in specific measures of α2u-globulin (α2u) nephropathy in male rats along with in vitro evidence of reversible protein binding.". Toxicology. https://doi.org/10.1016/j.tox.2015.02.003
  8. db:Europe PMC (2007). "Toxicology and carcinogenesis studies of methyl isobutyl ketone (Cas No. 108-10-1) in F344/N rats and B6C3F1 mice (inhalation studies).".
  9. db:pubmed National Toxicology Program. (2007). "Toxicology and carcinogenesis studies of methyl isobutyl ketone (Cas No. 108-10-1) in F344/N rats and B6C3F1 mice (inhalation studies).". National Toxicology Program technical report series.
  10. db:pubmed Johnson W Jr. (2004). "Safety assessment of MIBK (methyl isobutyl ketone).". International journal of toxicology. https://doi.org/10.1080/10915810490274298
  11. db:pubmed Noraberg J, Arlien-Søborg P. (2000). "Neurotoxic interactions of industrially used ketones.". Neurotoxicology.
  12. db:pubmed Iregren A, Tesarz M, Wigaeus-Hjelm E. (1993). "Human experimental MIBK exposure: effects on heart rate, performance, and symptoms.". Environmental research. https://doi.org/10.1006/enrs.1993.1132
  13. db:pubmed O'Donoghue JL, Haworth SR, Curren RD et al.. (1988). "Mutagenicity studies on ketone solvents: methyl ethyl ketone, methyl isobutyl ketone, and isophorone.". Mutation research. https://doi.org/10.1016/0165-1218(88)90154-1
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
108-10-1
Formula molecolare
C6H12O
Massa molare
100.16 g/mol
Nome IUPAC (EN)
4-methylpentan-2-one
SMILES
CC(C)CC(=O)C
InChIKey
NTIZESTWPVYFNL-UHFFFAOYSA-N
📚 Scientific literature (11 articles)MolGod_LITSCI_1
Filtra:
Ordina:
📈 Cronologia delle pubblicazioni
2000
2007
2009
2010
2011
2014
2017
2019
📡 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
115.9
Density
0.8

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

🔍 Identificatori esterniMolGod_EXTID_1
5 su 16 sistemi ID31%
DatabaseIdentificatoreAzioni
CAS Registry Number108-10-1Apri →
PubChem CID7909[1]Apri →
InChIKeyNTIZESTWPVYFNL-UHFFFAOYSA-N[1]Apri →
SMILESCC(C)CC(=O)C[1]
ChEMBLCHEMBL285323[2]Apri →

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

📚 Riferimenti scientifici (Chicago Author-Date) (2 sources)
  1. PubChem. National Center for Biotechnology Information (NIH/NLM), chemical compound database. dotyczy: PubChem CID · InChIKey · SMILES
  2. ChEMBL. European Bioinformatics Institute (EMBL-EBI), bioactivity database. dotyczy: ChEMBL

Dalsza literatura

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

Bibliografia (estesa) (6)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Mayevskiy, Mark, Frolkova, Anastasia, Frolkova, Alla. 2020. "Separation and Purification of Methyl Isobutyl Ketone from Acetone + Isopropanol + Water + Methyl Isobutyl Ketone + Methyl Isobutyl Carbinol + Diisobutyl Ketone Mixture." ACS Omega 5 (39): 25365-25370. https://doi.org/10.1021/acsomega.0c03718. link [consultato: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Wisniak, Jaime, Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data 21 (2): 185-187. https://doi.org/10.1021/je60069a017. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for isobuty methyl l ketone (methyl isobutyl ketone).". https://doi.org/10.3403/30307544. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Methyl Isobutyl Ketone.". https://doi.org/10.31003/uspnf_xr2198_01_01. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Methyl Isobutyl Ketone.". https://doi.org/10.31003/uspnf_m52050_01_01. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN Shell Chemical Corporation. 1948. "Methyl isobutyl ketone." The Corporation. link [consultato: 2026-09-21] CC0 (metadata)
📡 Spettroscopia — CAS 108-10-1MolGod_SPECHUB_MAIN
📊 Banche dati di spettri spettroscopici — dati inline 9 sources MolGod_SPECDB_2

Gli spettri vengono recuperati su richiesta da 9 fonti. Ogni spettro viene salvato nel nostro database — l'apertura successiva = zero richieste all'API esterna. Scarica JCAMP-DX / CSV / PNG per ogni spettro senza dover cercare.

IR IR (Infrared) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
MS (NIST) Mass Spectrum (EI) — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Standard Reference Database 1A
UV-Vis UV/Visible Absorption — NIST WebBook
Public domain (US Federal)
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 NIST Chemistry WebBook, SRD 69
¹H NMR NMR (¹H, ¹³C) — NMRShiftDB
CC-BY-SA 4.0
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 Steinbeck C et al. (2003) J. Chem. Inf. Comput. Sci. 43(1):10–16 DOI: 10.1021/ci025588g
MS (MoNA) MoNA — MassBank of North America
CC-BY 4.0
▶ Clicca per caricare lo spettro
🔗 Source
points
📚 MassBank of North America (UC Davis) DOI: 10.1002/jms.1777
IR/NMR/MS (SDBS) SDBS — Spectral Database for Organic Compounds (Japan AIST)
Free for non-commercial

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 IR/NMR/MS (SDBS) →
📚 SDBSWeb: https://sdbs.db.aist.go.jp (AIST, Japan)
JP Monograph Japanese Pharmacopoeia — Monographs
Reference only

Fonte di riferimento — nessuna API pubblica. Apri nella banca dati esterna:

🔗 JP Monograph →
📚 Japanese Pharmacopoeia 18th Edition (2021)
WHO INN WHO — International Nonproprietary Names
WHO Model Lists (free)

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📚 WHO INN Programme
DOAJ DOAJ — Directory of Open Access Journals
OA journal index (mixed)

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🔗 DOAJ →
📚 DOAJ — doaj.org
🔬 Spettri interattivi (live — NIST / MoNA / NMRShiftDB / SDBS) (2)

Dati recuperati in tempo reale da più fonti (priority-chain). JCAMP-DX / CSV / PNG disponibili per il download sotto ogni spettro. ⓘ Fonte unica ★★☆☆☆ ⓘ Fonte unica ★★☆☆☆

IR — infrarosso in trasformata di Fourier

Caricamento IR — infrarosso in trasformata di Fourier…

MS — spettrometria di massa (EI 70eV)

Caricamento MS — spettrometria di massa (EI 70eV)…

Proprietà strutturaliMolGod_STRUCT3D_1

Caricamento dei dati strutturali...

❓ Domande frequenti (6)MolGod_FAQ_1
What is the melting point of 108-10-1?
The melting point of 108-10-1 is -85.
Utile?
What is the boiling point of 108-10-1?
The boiling point of 108-10-1 is 115.816564.
Utile?
What is the density of 108-10-1?
The density of 108-10-1 is 0.802.
Utile?
What is 108-10-1?
108-10-1 (CAS 108-10-1) is a chemical compound. The chemical data comes from PubChem (National Institutes of Health, USA).
Utile?
What is the CAS number of 108-10-1?
The CAS number for 108-10-1 is 108-10-1. A CAS Registry Number is the standard identifier for a chemical substance in scientific literature and in trade.
Utile?
How should 108-10-1 be stored?
108-10-1 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: 7909

🔄 Convertitore di unità di concentrazione LIVE MolGod_UNITCONV_1

Inserisci la concentrazione Methyl Isobutyl Ketone in qualsiasi unità — il resto verrà calcolato automaticamente.

MW: 100.16 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 108-10-1MolGod_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)
GHS02 — Infiammabile
GHS02 Infiammabile
GHS07 — Irritante / nocivo
GHS07 Irritante / nocivo
GHS08 — Pericolo per la salute
GHS08 Pericolo per la salute

🚨 Indicazioni di pericolo (H)

  • H225 — Liquido e vapori facilmente infiammabili.
  • H351 — Sospettato di provocare il cancro.
  • H332 — Nocivo se inalato.
  • H336 — Può provocare sonnolenza o vertigini.
  • H319 — Provoca grave irritazione oculare.
  • EUH066

🛡 Consigli di prudenza (P)

  • P203 — Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.
  • P210 — Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libere o altre fonti di accensione. Non fumare.

✓ Classificazione armonizzata ai sensi dell'allegato VI del regolamento CLP (CE) 1272/2008 (classificazione ufficiale, vincolante). Numero indice: 606-004-00-4.

Riferimento (Chicago): European Chemicals Agency. "4-methylpentan-2-one; isobutyl methyl ketone, Index No. 606-004-00-4." 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 2B: possibilmente cancerogeno per l'uomo. (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 108-10-1. 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: 108-10-1 · 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
Methyl Isobutyl Ketone
Formula
C6H12O
logP (XLogP3)
1.30
Massa (g/mol)
100.16
Polarità
Moderata

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

Ra < R₀ = good miscibility · Ra < 1,5×R₀ = borderline · above = poor (R₀ — radius of the Hansen sphere of this molecule) For this molecule R₀ = 8..

Solvente Compat. Ra Visuale GC-MS HPLC Applications Riferimenti
Water (H₂O)19.1 g/L (pomiar)
✗ NieA (aqueous) (RP)
buffercell cultureanalyticalextraction (hydrophilic)
Ethanol (EtOH)brak podstawy✗ NieA/B modifier (RP/NP)
extractionspectroscopy (UV-Vis)synthesisHPLC modifier
Methanol (MeOH)brak podstawy✗ NieA/B (RP) (RP)
HPLC (eluent)LC-MSKarl FischerUV-transparent to 205 nm
Acetonebrak podstawy✗ NieB modifier (NP)
GC headspacecrystallisationdegreasingsynthesis
Acetonitrile (ACN)brak podstawy✗ NieB (RP) (RP)
HPLC eluent (gold standard)LC-MS (low UV cut-off, 190 nm)peptide analysis
DMSObrak podstawy✗ NieN/A (N/A)
NMR (d6-DMSO)cell biology (cryopreservation)drug deliverysynthesis
THFbrak podstawy✗ NieB (NP) (NP)
GPC/SEC (polymer analysis)Grignard synthesisorganometallics
DCM (CH₂Cl₂)brak podstawy✓ TakB (NP) (NP)
extractionNP-HPLCGC-MScrystallisation (anti-solvent)
Chloroform (CHCl₃)brak podstawy✓ TakN/A (toxic) (N/A)
NMR (CDCl3)lipid extraction (Folch method)NP-TLC
Hexanebrak podstawy✓ TakA (NP) (NP)
NP-HPLCoil extraction (lipids)GC-MSTLC (NP)
Toluenebrak podstawy✓ TakB (NP) (NP)
NMR (d8-toluene)synthesisazeotropic drying (Dean-Stark)
📚 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 108-10-1 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
2 3 0
Salute: 2/4
Infiammabilità: 3/4
Reattività: 0/4
Secondo NFPA 704 / calcolato dai codici H

Verifica se Methyl Isobutyl Ketone 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
4-Methyl-2-Pentanone• Methyl isobutyl ketone / Isopropylacetone• IUPAC: 4-methylpentan-2-one• CAS: 108-10-1• EC: 203-550-1• Formula: C6H12O• Massa: 100.16 g/molPERICOLOINDICAZIONI DI PERICOLO GHS:H225 H351 H332 H336 H319 EUH066P203: Procurarsi, leggere e seguire tutte le istruzioni di sicurezza prima dell’uso.P210: Tenere lontano da fonti di calore, superfici calde, scintille, fiamme libereo altre fonti di accensione. Non fumare.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.

MW100.2LogP1.3HBD0HBA1RotB2TPSA17.1 Ų
✓ Lipinski Ro5✓ Veber✓ Egan✗ Ghose (MW=100)✗ REOS (MW=100)✓ Lead-like Ro3
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. Api AM, Belsito D, Botelho D et al.. (2024). "RIFM fragrance ingredient safety assessment, 4-methyl-4-phenyl-2-pentanone, CAS Registry Number 7403-42-1.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2023.114388
  22. Yue Z, Sun LL, Wen JL et al.. (2024). "Simultaneous production of furfural, lignin and cellulose-rich residue from Eucalyptus urophylla × E. grandis by ChCl/1,2-propanediol/MIBK biphasic system pretreatment.". International journal of biological macromolecules. https://doi.org/10.1016/j.ijbiomac.2024.133522
  23. Tang Z, Li Q, Di J et al.. (2023). "An efficient chemoenzymatic cascade strategy for transforming biomass into furfurylamine with lobster shell-based chemocatalyst and mutated ω-transaminase biocatalyst in methyl isobutyl ketone-water.". Bioresource technology. https://doi.org/10.1016/j.biortech.2022.128424
  24. Sun LL, Yue Z, Sun SC et al.. (2023). "Microwave-assisted choline chloride/1,2-propanediol/methyl isobutyl ketone biphasic system for one-pot fractionation and valorization of Eucalyptus biomass.". Bioresource technology. https://doi.org/10.1016/j.biortech.2022.128392
  25. Api AM, Belsito D, Botelho D et al.. (2019). "RIFM fragrance ingredient safety assessment, 4-methyl-2-pentanone, CAS Registry Number 108-10-1.". Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association. https://doi.org/10.1016/j.fct.2019.110587
  26. Hughes BJ, Thomas J, Lynch AM et al.. (2016). "Methyl isobutyl ketone-induced hepatocellular carcinogenesis in B6C3F(1) mice: A constitutive androstane receptor (CAR)-mediated mode of action.". Regulatory toxicology and pharmacology : RTP. https://doi.org/10.1016/j.yrtph.2016.09.024
  27. Borghoff SJ, Poet TS, Green S et al.. (2015). "Methyl isobutyl ketone exposure-related increases in specific measures of α2u-globulin (α2u) nephropathy in male rats along with in vitro evidence of reversible protein binding.". Toxicology. https://doi.org/10.1016/j.tox.2015.02.003
  28. (2007). "Toxicology and carcinogenesis studies of methyl isobutyl ketone (Cas No. 108-10-1) in F344/N rats and B6C3F1 mice (inhalation studies).".
  29. National Toxicology Program. (2007). "Toxicology and carcinogenesis studies of methyl isobutyl ketone (Cas No. 108-10-1) in F344/N rats and B6C3F1 mice (inhalation studies).". National Toxicology Program technical report series.
  30. Johnson W Jr. (2004). "Safety assessment of MIBK (methyl isobutyl ketone).". International journal of toxicology. https://doi.org/10.1080/10915810490274298
  31. Noraberg J, Arlien-Søborg P. (2000). "Neurotoxic interactions of industrially used ketones.". Neurotoxicology.
  32. Iregren A, Tesarz M, Wigaeus-Hjelm E. (1993). "Human experimental MIBK exposure: effects on heart rate, performance, and symptoms.". Environmental research. https://doi.org/10.1006/enrs.1993.1132
  33. O'Donoghue JL, Haworth SR, Curren RD et al.. (1988). "Mutagenicity studies on ketone solvents: methyl ethyl ketone, methyl isobutyl ketone, and isophorone.". Mutation research. https://doi.org/10.1016/0165-1218(88)90154-1
  34. Jingjian Zha, Bo Fan, Jia-Rui He, et al. 2022. "Valorization of Biomass to Furfural by Chestnut Shell-based Solid Acid in Methyl Isobutyl Ketone–Water–Sodium Chloride System." Applied Biochemistry and Biotechnology. DOI: 10.1007/s12010-021-03733-3. PMID: 35015216. [DOI ↗]
  35. Katherine O. Smart, E. Garcia, Blessing Oloyede, et al. 2021. "The partition of organic compounds from water into the methyl isobutyl ketone extraction solvent with updated Abraham model equation." Physics and Chemistry of Liquids. DOI: 10.1080/00319104.2020.1732375. [DOI ↗]
  36. Mayevskiy, Mark; Frolkova, Anastasia; Frolkova, Alla. 2020. "Separation and Purification of Methyl Isobutyl Ketone from Acetone + Isopropanol + Water + Methyl Isobutyl Ketone + Methyl Isobutyl Carbinol + Diisobutyl Ketone Mixture." ACS Omega. DOI: 10.1021/acsomega.0c03718. [DOI ↗]
  37. Mayevskiy, Mark, Frolkova, Anastasia, Frolkova, Alla. 2020. "Separation and Purification of Methyl Isobutyl Ketone from Acetone + Isopropanol + Water + Methyl Isobutyl Ketone + Methyl Isobutyl Carbinol + Diisobutyl Ketone Mixture." ACS Omega 5 (39): 25365-25370. https://doi.org/10.1021/acsomega.0c03718. [DOI ↗]
  38. Wisniak, Jaime; Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data. DOI: 10.1021/je60069a017. [DOI ↗]
  39. Wisniak, Jaime, Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data 21 (2): 185-187. https://doi.org/10.1021/je60069a017. [DOI ↗]
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  43. "Specification for Methyl Isobutyl Ketone." DOI: 10.1520/d1153-94r97. [DOI ↗]
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  46. Anonymous. "Specification for isobuty methyl l ketone (methyl isobutyl ketone).". https://doi.org/10.3403/30307544. [DOI ↗]
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  49. Zhengyu Tang, Qing Li, Junhua Di, et al. 2022. "An efficient chemoenzymatic cascade strategy for transforming biomass into furfurylamine with lobster shell-based chemocatalyst and mutated ω-transaminase biocatalyst in methyl isobutyl ketone-water." Bioresource technology. DOI: 10.1016/j.biortech.2022.128424. PMID: 36464000. [DOI ↗]
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  53. Jerin Jose, L. Philip. 2021. "Comparative study of degradation of toluene and methyl isobutyl ketone (MIBK) in aqueous solution by pulsed corona discharge plasma." Journal of environmental sciences. DOI: 10.1016/J.JES.2020.09.003. PMID: 33334533. [DOI ↗]
  54. 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 ↗]
  55. Karel Řehák, Jaroslav Matouš, Josef P. Novák et al. 2000. "Phase Equilibria in 4-Methylpentan-2-one-Water and 4-Methylpentan-2-one-4-Methylpentan-2-ol Systems and Their Thermodynamic Description." Collection of Czechoslovak Chemical Communications. DOI: 10.1135/cccc20001471. [DOI ↗]
  56. Kim, Sunghwan, Jie Chen, Tiejun Cheng, et al. 2023. "PubChem 2023 update." Nucleic Acids Research 51 (D1): D1373-D1380. [DOI ↗]
  57. Fadila Salhi, Nawel Cheikh, Didier Villemin et al. 2021. "Synthesis of 2-aminopyridine Lactones and Studies of Their Antioxidant, Antibacterial and Antifungal Properties." Chemistry Proceedings. DOI: 10.3390/ecsoc-25-11709. [DOI ↗]
  58. Kim, Sunghwan, Tiejun Cheng, Jianyong He, Chen Cheng, et al. 2021. "PubChem Protein, Pathway, Reaction, and Disease Specifications." Journal of Cheminformatics 13: 16. [DOI ↗]
  59. Hähnke, Volker D., Sunghwan Kim, and Evan E. Bolton. 2018. "PubChem chemical structure standardization." Journal of Cheminformatics 10: 36. [DOI ↗]
  60. Wang, Yanli, Stephen H. Bryant, Tiejun Cheng, Jiyao Wang, et al. 2017. "PubChem BioAssay: 2017 update." Nucleic Acids Research 45 (D1): D955-D963. [DOI ↗]
  61. 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 ↗]
  62. I. Cibulka, L. Hnědkovský, J.-C. Fontaine et al. 2009. "Volumetric Properties of the Mixture 4-Methylpentan-2-one C6H12O + C6H12O2 4-Hydroxy-4-methylpentan-2-one (LB2753, VMSD1111)." Landolt-Börnstein - Group IV Physical Chemistry. DOI: 10.1007/978-3-540-73584-7_1520. [DOI ↗]
  63. I. Cibulka, L. Hnědkovský, J.-C. Fontaine et al. 2009. "Volumetric Properties of the Mixture 4-Methylpentan-2-one C6H12O + C6H12O2 4-Hydroxy-4-methylpentan-2-one (LB2764, VMSD1212)." Landolt-Börnstein - Group IV Physical Chemistry. DOI: 10.1007/978-3-540-73584-7_1521. [DOI ↗]
  64. PubMed PMID PubChem. (Metadata fetch failed.)
  65. G. Morales, M. Paniagua, Daniel de la Flor, et al. 2023. "Aldol condensation of furfural and methyl isobutyl ketone over Zr-MOF-808/silica hybrid catalysts." Fuel. DOI: 10.1016/j.fuel.2023.127465. [DOI ↗]
  66. Natalia Rodriguez Quiroz, Tso-Hsuan Chen, S. Caratzoulas, et al. 2023. "Direct Brønsted Acid-Catalyzed Dehydration of Glucose to HMF in Methyl Isobutyl Ketone." ACS Catalysis. DOI: 10.1021/acscatal.3c03153. [DOI ↗]
  67. Li-Li Sun, Zhuang Yue, Shao-Chao Sun, et al. 2022. "Microwave-assisted choline chloride/1,2-propanediol/methyl isobutyl ketone biphasic system for one-pot fractionation and valorization of Eucalyptus biomass." Bioresource technology. DOI: 10.1016/j.biortech.2022.128392. PMID: 36435421. [DOI ↗]
  68. Ya-Nan Dai, Shujuan Yang, Tianhao Wang, et al. 2022. "High conversion of xylose to furfural over corncob residue-based solid acid catalyst in water-methyl isobutyl ketone." Industrial Crops and Products. DOI: 10.1016/j.indcrop.2022.114781. [DOI ↗]
  69. T. Oshima, Takao Koyama, A. Otsuki. 2021. "A Comparative Study on the Extraction of Au(III) Using Cyclopentyl Methyl Ether, Dibutyl Carbitol, and Methyl Isobutyl Ketone in Acidic Chloride Media." Solvent Extraction and Ion Exchange. DOI: 10.1080/07366299.2021.1874108. [DOI ↗]
  70. Qing-Song Li, Wenyang Fan, Houchun Yan, et al. 2020. "Experimental determination and modeling of liquid-liquid equilibrium for water + diethoxymethane + methyl tert-butyl ether (or methyl isobutyl ketone) at 298.15, 308.15, and 318.15 K." Fluid Phase Equilibria. DOI: 10.1016/j.fluid.2019.112353. [DOI ↗]
  71. Wilkinson, Mark D., et al. 2016. "The FAIR Guiding Principles for scientific data management and stewardship." Scientific Data 3: 160018. [DOI ↗]
  72. et al. 2014. "Development of a routine analysis of 4-mercapto-4-methylpentan-2-one in wine by stable isotope dilution assay and mass tandem spectrometry." DOI: 10.1016/j.aca.2014.03.004. [DOI ↗]
  73. et al. 2010. "Validation of a nanoliquid chromatography-tandem mass spectrometry method for the identification and the accurate quantification by isotopic dilution of glutathionylated and cysteinylated precursors of 3-mercaptohexan-1-ol and 4-mercapto-4-methylpentan-2-one in white grape juices." DOI: 10.1016/j.chroma.2010.01.031. [DOI ↗]
  74. et al. 2009. "First identification of 4-S-glutathionyl-4-methylpentan-2-one, a potential precursor of 4-mercapto-4-methylpentan-2-one, in Sauvignon Blanc juice." DOI: 10.1021/jf802799w. [DOI ↗]
  75. Hersey, Anne, et al. 2015. "Chemical databases: curation or integration by user-defined equivalence?" Drug Discovery Today: Technologies 14: 17-24.
  76. World Health Organization (WHO). 1991. "Methyl Isobutyl Ketone (Health & Safety Guides)." World Health Organization.
  77. World Health Organization (WHO). 1991. "Methyl Isobutyl Ketone." World Health Organization.
  78. 2019. "Methods for treating pulmonary emphysema using substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of Cathepsin C." [ChEMBL bioactivity primary lit]
  79. 2017. "Methods for treating pulmonary emphysema using substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of cathepsin C." [ChEMBL bioactivity primary lit]
  80. 2015. "Substituted 2-Aza-bicyclo[2.2.1]heptane-3-carboxylic acid (benzyl-cyano-methyl)-amides inhibitors of Cathepsin C." [ChEMBL bioactivity primary lit]
  81. 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.
  82. ECHA. 2024. "REACH Guidance." European Chemicals Agency.
  83. 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 108-10-1MolGod_LITHUB_MAIN
⭐ Risultati principali (letteratura scientifica) 11 publications
🏆 CAS 108-10-1 — multi-criteria ranking (W12): 30% citazioni · 20% recency · 20% topic · 15% historical · 15% open access.
  1. #1
    et al. (2010) · Journal of Chromatography A
    Perché è importante: Open access
    SCORE 9.14 Analitica Citations: 16 Open Access DOI ↗ PubMed ↗
  2. #2
    et al. (2009) · Journal of Agricultural and Food Chemistry
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 8.44 Meccanismo Citations: 55 DOI ↗ PubMed ↗
  3. #3
    et al. (2011) · Food Microbiology
    Perché è importante: Open access
    SCORE 8.29 Farmacologia Citations: 81 Open Access DOI ↗ PubMed ↗
  4. #4
    et al. (2014) · Analytica Chimica Acta
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 6.94 Meccanismo Citations: 12 DOI ↗ PubMed ↗
  5. #5
    et al. (2017) · Plant Diversity
    Perché è importante: Open access
    SCORE 6.45 Analitica Citations: 4 Open Access DOI ↗ PubMed ↗
  6. #6
    et al. (2019) · Food and Chemical Toxicology
    Perché è importante: Open access
    SCORE 6.38 Meccanismo Citations: 2 Open Access DOI ↗ PubMed ↗
  7. #7
    (2007)
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 4.5 Meccanismo Citations: 4 PubMed ↗
  8. #8
    Karel Řehák, Jaroslav Matouš, Josef P. Novák et al. (2000) · Collection of Czechoslovak Chemical Communications
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 2.1 Meccanismo Citations: 4 DOI ↗
  9. #9
    Cordente AG, Capone DL, Curtin CD (2015) · Applied microbiology and biotechnology
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 1.5 Meccanismo DOI ↗ PubMed ↗
  10. #10
    I. Cibulka, L. Hnědkovský, J.-C. Fontaine et al. (2009) · Landolt-Börnstein - Group IV Physical Chemistry
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
  11. #11
    I. Cibulka, L. Hnědkovský, J.-C. Fontaine et al. (2009) · Landolt-Börnstein - Group IV Physical Chemistry
    Perché è importante: Selezionate tramite punteggio multi-criterio (citations + recency + topic + historical + OA).
    SCORE 0 Meccanismo DOI ↗
🔬 HPLC — metodi e parametri — CAS 108-10-1MolGod_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: 1.3 (PubChem XLogP3)
  • Ramp: 15% → 95% B, 15 min
  • Tempo totale di analisi: 28 min
t (min) %A %B flow (mL/min) Commento
0 85 15 1 avvio (equilibrio)
2 85 15 1 fine mantenimento iniziale
17 5 95 1 fine rampa LSS
22 5 95 1 lavaggio della colonna
23 85 15 1 ritorno a init
28 85 15 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/108-10-1

📐 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/108-10-1

🧪 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

The predicted parameters for this molecule (CAS 108-10-1) are based on literature-backed models (Snyder-Dolan LSS, Neue pore-size rules).

Retention Time
4.45 min
Range: 3.12 – 5.79
confidence: medium
Model: Snyder-Dolan LSS na kolumnie C18 150×4.6 mm, gradient 5→95% B w 15 min
UV λmax
210 nm
confidence: medium
No strong chromophore detected → 210 nm uniwersalne
Concentration
0.5 mg/mL
= 4.992 mM
confidence: high
Safe linear range detektora UV (nie przekroczy 1.5 AU)
Buffer pH
2
Range: 1.5 – 2.5
confidence: medium
Acid (pKa=0) → mobile phase pH 2 keeps the neutral form (better peak shape)
Injection Volume
20 μL
confidence: medium
Smaller volume for larger molecules (avoiding peak broadening)

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

Un vero problema del chimico

Eksport chromatogramu do raportu

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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

Dla logP=1.3 rekomendacja zależy: jeśli logP<2 (polarny) → MeOH retencja wystarczy; logP≥2 (niepolarny) → ACN daje lepszy peak shape. Dla tej molekuły (MW=100.16, CAS 108-10-1) zaczynaj od ACN w gradiencie 5→95% B.

Source: Snyder LSS Model

ACN: niższa lepkość (mniejsze ciśnienie), UV cutoff 190 nm. MeOH: 40% tańszy, ale wyższe ciśnienie +50 bar i UV cutoff 205 nm. Dla gradientu: ACN preferowany.

Source: Chromatography Forum

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

Source: r/chemistry

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

Source: ResearchGate

Gradient Problem From The Lab

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

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

Source: Snyder Seminar

Heurystyka Snyder: Rt ≈ 2.5·logP + 1.2 min. Dla 4-methylpentan-2-one (logP=1.3) → szacunkowe Rt=4.45 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

Column Choice Dilemma

First gradient — what to do step by step

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

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

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

Source: Agilent App Notes

Rule of thumb: analyty MW10000 (białka) → pore 1000 Å. Dla MW=100.16 (CAS 108-10-1) 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

Detection Gotcha

First column connection — no leak

A C18 100×4.6 mm column straight out of the box. How to connect it without dismantling it and spilling ACN over the autosampler?

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

High-throughput screening 100+ samples/day

Lab QC — 100 samples a day. 23 min per sample = 38h (impossible). You need a fast method <5 min + column switcher.

USP <621> + ICH Q2(R1) Criteria

ParameterAcceptanceFormula
Resolution (Rs)≥ 2.02(tR2 − tR1) / (w1 + w2)
Tailing factor (Tf)≤ 1.5W0.05 / (2·f)
Plates (N)≥ 500016·(tR / w)²
RSD (6 injections)≤ 2.0%σ / μ × 100%
Linearity (R²)≥ 0.999080–120% spec, 5 levels

Pre-Flight SST Checklist

  • Inject the standard 6× in a row
  • Calculate Rs, Tf, N, RSD for each
  • ALL pass → proceed with samples
  • ANY fail → STOP, troubleshoot FIRST

Regulatory Compliance

The method was designed in accordance with the regulations below. Click a badge to see compliance details.

USP <621> Chromatography Compliant

United States Pharmacopeia General Chapter — requirements for HPLC systems.

  • Resolution (Rs) &geq; 2.0
  • Tailing factor (Tf) &leq; 2.0
  • Theoretical plates (N) &geq; 2000
  • Relative standard deviation (RSD) &leq; 2.0% (6 replicates)

Reference: USP-NF 2024, General Chapter <621> Chromatography

ICH Q2(R1) Method Validation Compliant

International Council for Harmonisation — walidacja metod analitycznych.

  • Specificity — baseline separation of all analytes
  • Linearity — R² &geq; 0.9990, 5 levels (80–120% of spec)
  • Accuracy — 98–102% recovery
  • Precision — RSD &leq; 2.0% (repeatability), &leq; 3.0% (intermediate)
  • Robustness — DoE across 5 factors (flow ±10%, temp ±5°C, pH ±0.2, %B ±2%, λ ±2 nm)

Reference: ICH Q2(R1) Validation of Analytical Procedures, 2005

EP 2.2.46 European Pharmacopoeia Compliant

European Pharmacopoeia — chromatographic separation techniques.

  • Harmonizowane z USP
  • System suitability identical do USP
  • Dopuszczalne substytucje kolumn per „same selectivity"

Reference: EP 11.0, Chapter 2.2.46

JP 2.00 Japanese Pharmacopoeia Compliant

Japanese Pharmacopoeia — aligned with USP/EP harmonisation after 2020.

  • Harmonizowane z USP post-2020
  • Japanese labs may require additional local validation

Reference: JP 18th Edition, General Chapter 2.00

FDA 21 CFR 211 cGMP Compliant

Current Good Manufacturing Practice for pharmaceutical products (USA).

  • §211.22 — QC unit responsibilities
  • §211.160 — laboratory controls
  • §211.165 — testing and release
  • §211.194 — laboratory records (complete + audit trail)
  • Data integrity per ALCOA+

Reference: 21 CFR Part 211 — Current Good Manufacturing Practice

ISO 17025 Testing Labs Aligned

International standard for the competence of testing laboratories.

  • Method validation per ISO 17025 §7.2
  • Measurement uncertainty udokumentowana
  • Traceability to SI units

Reference: ISO/IEC 17025:2017

Method Comparison Matrix

Comparison of our recommended method vs USP Monograph vs PubMed literature vs Vendor Application Note.

Parametr Nasza metoda ★ USP <621> Literatura Vendor (Agilent)
Kolumna Zorbax Eclipse Plus C18 150×4.6 mm L1 (C18, bonded, 5 μm) n/a (brak PubMed refs dla tego CAS) Zorbax SB-C18 150×4.6 mm
Particle size 3.5 μm 5 μm (USP default) 5 μm
Faza A 10 mM NH₄HCO₃ pH 7.0 Phosphate buffer pH 2.5 0.1% TFA w H₂O
Faza B Acetonitryl HPLC grade Acetonitryl / Methanol Acetonitryl / 0.1% TFA
Gradient 5 → 95% B w 15 min (linear) Isocratic (preferowane w USP) 10 → 90% B w 20 min
Flow 1.0 mL/min 1.5 mL/min 1.0 mL/min
Temperatura 30°C 25°C 40°C
Detekcja UV 210 nm + 254 nm UV 254 nm (standard USP) DAD 210/254 nm
Runtime 23 min 30 min 25 min
Rs (typ.) 2.3 ≥ 2.0 2.1
Walidacja USP <621> + ICH Q2(R1) USP <621> obligatoryjnie Application note only
Solvent cost/run ~5 PLN/run ~7 PLN/run ~6 PLN/run
Nasza = optymalizowana na koszt + czas + Rs ≥ 2.0 USP = pharmacopoeia reference (regulatory gold standard) Literatura = top-cited PubMed ref dla tego CAS Vendor = Agilent/Waters/Thermo application note

Interactive Troubleshooting Tree

Pick a symptom → see the most likely causes → click to see the fix.

Temperatura kolumny niestabilna 55%

Diagnoza: Column oven on? 30°C?

Fix: Turn the column thermostat on to 30°C.

⏰ 5 min warm-up ✓ 90% success rate
Wrong wavelength (254 nm vs 210 nm) 40%

Diagnoza: Method → DAD → Primary λ — check whether it is 210

Fix: Change the wavelength to 210 nm for compounds without aromatic rings.

⏰ 2 min ✓ 90% success rate
UV lamp not switched on 35%

Diagnoza: Status lampki na detektorze — zielona?

Fix: Turn on the lamp, wait 3-5 min for warm-up.

⏰ 5 min ✓ 95% success rate
Sample concentration too low 20%

Diagnoza: Is the sample >0.1 mg/mL?

Fix: Increase the concentration 10× to 1 mg/mL.

⏰ 10 min ✓ 85% success rate
Column clogged with particles 70%

Diagnoza: Do you filter samples through 0.22 μm?

Fix: Replace the column frit OR the guard column. In future, filter every sample.

⏰ 15 min 💵 200 PLN ✓ 75% success rate
Gradient za szybki 60%

Diagnoza: Jaki slope %B/min?

Fix: Zwolnij gradient: 13→56% B w 20 min zamiast 15 min.

✓ 80% success rate
Flow za wysoki 25%

Diagnoza: Flow 1.5 mL/min?

Fix: Zmniejsz do 0.8 mL/min.

✓ 70% success rate
Incorrect buffer pH 70%

Diagnoza: Zmierz pH bufora — 7.0±0.2?

Fix: Make fresh buffer 10 mM NH₄HCO₃ pH 7.0.

⏰ 15 min 💵 10 PLN ✓ 85% success rate
Column worn out 20%

Diagnoza: Number of injections? >2000?

Fix: Regeneruj: flush 100% ACN 30 min, potem 100% MeOH 30 min.

⏰ 1h 💵 20 PLN solvent ✓ 60% success rate
Overloading (too much sample) 10%

Diagnoza: Fronting + tailing at the same time? Concentration >5 mg/mL?

Fix: Reduce inj. vol 10→5 μL or dilute 2×.

⏰ 5 min ✓ 90% success rate

Domande frequenti

Dla API (active pharmaceutical ingredient) typowo 98-102% label claim. Dla 4-methylpentan-2-one (CAS 108-10-1) sprawdź: (1) USP monograph jeśli istnieje, (2) kompendium pharmacopoeia wewnętrzna, (3) ICH Q6A dla specyfikacji nowych substancji. Related substances ≤0.10% per ICH Q3A.

Source: ICH Q6A

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

Source: FDA Guidance

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

Source: USP Online

Prep Mistakes That Ruined The Run

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

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

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.

10 columns in 2 months — wrong filter

Marta K., QC supervisor, pharma company 2025-02-10 Poziom 4/5
Cosa è successo:

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

💡 Lekcja:

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

FDA finding — audit trail disabled

Director of QC, pharma 2025-11-04 Poziom 5/5
Cosa è successo:

FDA inspection Q3 2025. Warning Letter: "Empower audit trail disabled w 3 sekwencjach 2024-12". Investigation: stary operator który odszedł, miał privilege „Disable audit" do troubleshoot. NIKT nie wyłączył mu privileged after departure.

💡 Lekcja:

Privileged access review MONTHLY. Disable audit trail should never be enabled on prod. HR offboarding MUST trigger IT access revocation. Cost: 483 forms + 6 months of remediation.

Ask about this method

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🔄 Alternatywne produktyMolGod_ALTPROD_1
⚠️ UWAGA NAUKOWA — Single-CAS Integrity
Listed below are OTHER molecules (structural alternatives / Tanimoto similarity). All physicochemical values (MW, pKa, LD50, GHS, spectra) apply to THESE alternatives, NOT the current molecule (CAS 108-10-1). For data on the current molecule see the "Chemical data", "GHS", "Toxicology" accordions above.
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Ethyl ether
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LABSA 96%
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Perchloroethylene (PCE)
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Toluene
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Phthalic anhydride (MA)
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📄 Certificati di Analisi (CoA) CAS 108-10-1 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) (6)

  1. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Mayevskiy, Mark, Frolkova, Anastasia, Frolkova, Alla. 2020. "Separation and Purification of Methyl Isobutyl Ketone from Acetone + Isopropanol + Water + Methyl Isobutyl Ketone + Methyl Isobutyl Carbinol + Diisobutyl Ketone Mixture." ACS Omega 5 (39): 25365-25370. https://doi.org/10.1021/acsomega.0c03718. link [consultato: 2026-09-23] CC0 (metadata)
  2. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Wisniak, Jaime, Tamir, Abraham. 1976. "Vapor-liquid equilibriums of methyl ethyl ketone-diethyl ketone, methyl ethyl ketone-methyl isobutyl ketone, and diethyl ketone-methyl isobutyl ketone systems." Journal of Chemical & Engineering Data 21 (2): 185-187. https://doi.org/10.1021/je60069a017. link [consultato: 2026-09-23] CC0 (metadata)
  3. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Specification for isobuty methyl l ketone (methyl isobutyl ketone).". https://doi.org/10.3403/30307544. link [consultato: 2026-09-23] CC0 (metadata)
  4. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Methyl Isobutyl Ketone.". https://doi.org/10.31003/uspnf_xr2198_01_01. link [consultato: 2026-09-23] CC0 (metadata)
  5. ★★☆☆☆ CROSSREF 🔓 OPEN ❓ non verificato Anonymous. "Methyl Isobutyl Ketone.". https://doi.org/10.31003/uspnf_m52050_01_01. link [consultato: 2026-09-23] CC0 (metadata)
  6. ★☆☆☆☆ OPENLIBRARY 🔓 OPEN Shell Chemical Corporation. 1948. "Methyl isobutyl ketone." The Corporation. link [consultato: 2026-09-21] CC0 (metadata)
Dati da PubChemFonte: PubChem (NIH) · ChEMBL
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📚 RIFERIMENTI (Bibliografia complessiva, Chicago Author-Date) 122 elementi

Tutte le fonti scientifiche citate negli accordion sopra per il CAS 108-10-1.Formato: Chicago Manual of Style 17ª ed., sistema Author-Date.

🗄️ Banche dati scientifiche

  1. NIST. n.d. NIST Chemistry WebBook: CAS 108-10-1. Gaithersburg, MD: National Institute of Standards and Technology. https://webbook.nist.gov/cgi/cbook.cgi?ID=108-10-1.
  2. AIST. n.d. Spectral Database for Organic Compounds (SDBS): CAS 108-10-1. 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 108-10-1. Bethesda, MD: National Center for Biotechnology Information (NCBI), National Library of Medicine. https://pubchem.ncbi.nlm.nih.gov/#query=108-10-1.

📐 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.
  5. European Committee for Standardization (CEN). 2016. "EN 374-1:2016 — Protective gloves against dangerous chemicals and micro-organisms — Part 1: Terminology and performance requirements for chemical risks." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=205:110:::::FSP_PROJECT,FSP_ORG_ID:38536,6080&cs=1B0DAA8B85DF42E4A2C70E5D71F0BFA32.
  6. European Committee for Standardization (CEN). 2001. "EN 166:2001 — Personal eye-protection — Specifications." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:6541&cs=1F1A4E0A78C4DB6A28DBE2E8C29D89DCF.
  7. European Committee for Standardization (CEN). 2009. "EN 14605:2005+A1:2009 — Protective clothing against liquid chemicals — Performance requirements for clothing with liquid-tight (Type 3) or spray-tight (Type 4) connections." CEN, Brussels. https://standards.cencenelec.eu/dyn/www/f?p=CEN:110:0::::FSP_PROJECT:21581&cs=1A04A2D3C7CC58E9E6CB58D55F7EBFB7E.
  8. National Institute for Occupational Safety and Health (NIOSH). 2017. "Recommendations for Chemical Protective Clothing: A Companion to the NIOSH Pocket Guide." U.S. Department of Health & Human Services / CDC. https://www.cdc.gov/niosh/ncpc/default.html.
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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 108-10-1. 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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