4-methylhexanoic acid

• ChemBase ID: 152840
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(C)CCC(=O)O
• Canonical SMILES: CC(CC)CCC(=O)O
• InChI: InChI=1S/C7H14O2/c1-3-6(2)4-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: DIVCBWJKVSFZKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylhexanoic acid
• IUPAC Traditional name: 4-methylhexanoic acid
• Synonyms: 4-Methylhexanoic acid; 4-甲基己酸

Database IDs

• CAS Number: 1561-11-1
• EC Number: 216-336-8
• MDL Number: MFCD00870848
• PubChem SID: 24879787; 162246983
• PubChem CID: 15271

CALCULATED PROPERTIES

• Acid pKa: 5.1477585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5862796
• LogD (pH = 7.4): -0.1343963
• Log P: 2.0979152
• Molar Refractivity: 35.6222 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-112 °C/10 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: 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 2920 8/PG 2

Product Information

• Purity: 97%
• Bulk Density: 0.921 g/mL
• Linear Formula: CH3CH2CH(CH3)CH2CH2COOH

DETAILS

Sigma Aldrich - 559016

Packaging
1, 5 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. 559016.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.