(3S)-3-methylpentanoic acid

• ChemBase ID: 801063
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: C(=O)(C[C@H](CC)C)O
• Canonical SMILES: C[C@@H](CC)CC(=O)O
• InChI: InChI=1S/C6H12O2/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
• InChIKey: IGIDLTISMCAULB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methylpentanoic acid
• IUPAC Traditional name: (3S)-3-methylpentanoic acid
• Synonyms: (S)-3-Methyl-pentanoic acid

Database IDs

• CAS Number: 1730-92-3

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

Product Information

• Purity: 97%