3-methylpentanoic acid

• ChemBase ID: 7904
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OC(=O)CC(C)CC
• Canonical SMILES: CC(CC)CC(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
• InChIKey: IGIDLTISMCAULB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentanoic acid
• IUPAC Traditional name: 3-methyl valeric acid
• Synonyms: 3-Methylvaleric acid; sec-BUTYLACETIC ACID; 3-Methylpentanoic acid; 3-Methyl-n-pentanoic acid; 3-METHYL-n-VALERIC ACID; (±)-3-Methylvaleric acid; 3-Methylpentanoic acid; 3-Methylpentanoic acid; 3-Methylvaleric acid 99%; 3-甲基戊酸; (±)-3-甲基戊酸; 3-甲基戊酸

Database IDs

• CAS Number: 105-43-1
• EC Number: 203-297-7
• MDL Number: MFCD00002729
• Beilstein Number: 1720696
• PubChem SID: 24885959; 24901705; 24853332; 160971211
• PubChem CID: 7755
• FEMA ID: 3437
• Council of Europe Number: 10149
• Flavis Number: 8.056

CALCULATED PROPERTIES

• Acid pKa: 5.0865073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0984454
• LogD (pH = 7.4): -0.63661045
• 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

PROPERTIES

Physical Property

• Melting Point: -42°C; -42°C
• Boiling Point: 196-198 °C(lit.); 196-198°C; 196-198°C
• Flash Point: 185 °F; 85 °C; 85°C; 85°C(185°F)
• Density: 0.93; 0.93 g/ml; 0.93 g/mL at 25 °C(lit.); 0.930
• Refractive Index: 1.4159; 1.416; 1.4160; n20/D 1.416; n20/D 1.416(lit.)
• Organoleptic: berry; creamy; herbaceous

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Corrosive; STENCH, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: true; 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (T); ≥98%; 95%; 97%; 97% (GC); 99%
• Grade: FG; Halal; Kosher; NI; purum
• Linear Formula: CH3CH2CH(CH3)CH2CO2H

DETAILS

MP Biomedicals - 02155701

(3-Methyl-n-pentanoic acid) Purity: 95% 1 ml = approx. 0.93 g.

MP Biomedicals - 05211660

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W343706

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 222453

Packaging
5 g in glass bottle