4-methylpentanoic acid

• ChemBase ID: 3623
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CC(C)CCC(=O)O
• Canonical SMILES: CC(CCC(=O)O)C
• InChI: InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: FGKJLKRYENPLQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpentanoic acid
• IUPAC Traditional name: 4-methyl valeric acid; isocaproate
• Synonyms: 4-Methyl Valeric Acid; 4-Methylpentanoic acid; 4-Methylvaleric acid; 4-Methylpentanoic acid; 4-METHYL-n-VALERIC ACID; 4-Methylvaleric acid; Isocaproic acid; 4-Methylpentanoic acid 99%; 4-Methylpentanoic acid; 4-甲基戊酸; 4-甲基正戊酸; 异己酸; 4-甲基戊酸

Database IDs

• CAS Number: 646-07-1
• EC Number: 211-464-0
• MDL Number: MFCD00002803
• Beilstein Number: 1741912
• PubChem SID: 24881164; 160967061; 24901716; 46505310; 24856788
• PubChem CID: 12587
• FEMA ID: 3463
• Council of Europe Number: 10150
• Flavis Number: 8.057

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.0900817
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1010185
• LogD (pH = 7.4): -0.6332578
• Log P: 1.6533465
• Molar Refractivity: 31.0212 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.72
• LOG S: -0.96
• Solubility (Water): 1.29e+01 g/l

PROPERTIES

Physical Property

• Melting Point: -33 °C (-27.4 °F); -35°C; -35°C
• Boiling Point: 197 °C (387 °F); 199-201 °C(lit.); 199-201°C; 199-201°C
• Flash Point: 206.6 °F; 97 °C; 97°C; 97°C(206°F)
• Density: 0.921 (water = 1); 0.923; 0.923 g/mL at 25 °C(lit.)
• Refractive Index: 1.4146; n20/D 1.414; n20/D 1.414(lit.)
• Vapor Pressure: Not available but probably very low
• Vapor Density: 4.1 (air = 1)
• Organoleptic: cheese

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive/Toxic; STENCH, CORROSIVE
• RTECS: NR2975000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2810; 3265; UN2922
• German water hazard class: 3
• Hazard Class: 6.1; 8
• Packing Group: 3; III
• Australian Hazchem: 2X
• Risk Statements: 21-34; 21-38; R:27-34
• Safety Statements: 26-36/37/39-45; 36/37; S:26-27/28-36/37/39-46-64
• EU Classification: C3
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 153
• TSCA Listed: true; 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H318; H311-H315
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310; P280-P312
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (T); ≥98%; 98%; 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: (CH3)2CHCH2CH2CO2H

DETAILS

MP Biomedicals - 02155702

(4-Methylpentanoic acid; Isocaproic acid) Purity: 99% 1 ml = approx. 0.92 g

DrugBank - DB03993

Drug information: experimental

Sigma Aldrich - 277827

Packaging
5, 25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 277827.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - W346306

Packaging
1 kg in glass bottle
1 sample in glass bottle
10 kg in comp drum
250 g in glass bottle