(3S)-3-methylhexanedioic acid

• ChemBase ID: 77652
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: OC(=O)CC[C@@H](CC(=O)O)C
• Canonical SMILES: OC(=O)CC[C@@H](CC(=O)O)C
• InChI: InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
• InChIKey: SYEOWUNSTUDKGM-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-methylhexanedioic acid
• IUPAC Traditional name: (3S)-3-methylhexanedioic acid
• Synonyms: (R)(+)-3-Methyladipic acid

Database IDs

• CAS Number: 623-82-5
• MDL Number: MFCD00063200
• PubChem SID: 162042524
• PubChem CID: 6999745

CALCULATED PROPERTIES

• Acid pKa: 4.043116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4502734
• LogD (pH = 7.4): -4.929155
• Log P: 0.7776735
• Molar Refractivity: 37.2876 cm^3
• Polarizability: 14.779827 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-84°C
• Boiling Point: 230°C

Safety Information

• Storage Warning: Irritant