3-methylhexanoic acid

• ChemBase ID: 266745
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)(CC(CCC)C)O
• Canonical SMILES: CCCC(CC(=O)O)C
• InChI: InChI=1S/C7H14O2/c1-3-4-6(2)5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
• InChIKey: NZQMQVJXSRMTCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylhexanoic acid
• IUPAC Traditional name: 3-methylhexanoic acid
• Synonyms: 3-methylhexanoic acid

Database IDs

• MDL Number: MFCD00870847
• PubChem SID: 164322655
• PubChem CID: 95315

CALCULATED PROPERTIES

• Acid pKa: 5.144184
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5838045
• LogD (pH = 7.4): -0.13777061
• 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

• Hydrophobicity(logP): 2.321

Product Information

• Purity: 95%