(2S)-2-methylpentanoic acid

• ChemBase ID: 174563
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: OC(=O)[C@H](CCC)C
• Canonical SMILES: C[C@H](C(=O)O)CCC
• InChI: InChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)/t5-/m0/s1
• InChIKey: OVBFMEVBMNZIBR-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-methylpentanoic acid
• Synonyms: (+)-2-Methylpentanoic Acid; (+)-2-Methylvaleric Acid; (S)-(+)-2-Methylpentanoic Acid; (S)-(+)-2-Methylvaleric Acid; (S)-2-Methylpentanoic Acid; (S)-2-Methylvaleric Acid

Database IDs

• CAS Number: 1187-82-2
• PubChem SID: 164230473
• PubChem CID: 642231

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

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Light Green Oil