2-methylpentanoic acid

• ChemBase ID: 146169
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: CCCC(C)C(=O)O
• Canonical SMILES: CC(C(=O)O)CCC
• InChI: InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: OVBFMEVBMNZIBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpentanoic acid
• IUPAC Traditional name: pentanoic acid, 2-methyl-
• Synonyms: 2-Methylvaleric acid; (±)-2-Methylvaleric acid; 2-Methylpentanoic acid; 2-Methylvaleric acid; 2-Methylpentanoic acid; 2-Methylpentanoic acid; (±)-2-甲基戊酸; 2-甲基戊酸; 2-甲基正戊酸; 2-甲基戊酸

Database IDs

• CAS Number: 97-61-0
• EC Number: 202-594-9
• MDL Number: MFCD00002671
• Beilstein Number: 1720658; 1720655
• PubChem SID: 24846943; 162240368; 24885958; 24901311
• PubChem CID: 7341
• FEMA ID: 2754
• Council of Europe Number: 31
• Flavis Number: 8.031

CALCULATED PROPERTIES

• Acid pKa: 5.0454693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3244507
• LogD (pH = 7.4): -0.41903177
• Log P: 1.9093138
• Molar Refractivity: 31.0471 cm^3
• Polarizability: 12.306064 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -85°C
• Boiling Point: 196-197 °C; 196-197 °C(lit.); 196-197°C
• Flash Point: 195.8 °F; 91 °C; 91°C(195°F)
• Density: 0.916-0.923 g/mL at 25 °C; 0.930; 0.931 g/mL at 25 °C(lit.)
• Refractive Index: 1.4140; n20/D 1.411; n20/D 1.414; n20/D 1.414(lit.)
• Organoleptic: cheese; sour

Safety Information

• RTECS: YV7700000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 2; 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45-60; 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227-H303-H313
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95+%; 98%; 98+%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH2CH(CH3)CO2H

DETAILS

Sigma Aldrich - 109878

Packaging
100, 500 mL in glass bottle

Sigma Aldrich - W275409

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum