(2S)-2-(2H3)methylbutanoic acid

• ChemBase ID: 173039
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: [C@@H](CC)(C)C(=O)O
• Canonical SMILES: C[C@H](C(=O)O)CC
• InChI: InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7)/t4-/m0/s1
• InChIKey: WLAMNBDJUVNPJU-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(^2H₃)methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(^2H₃)methylbutanoic acid
• Synonyms: (2R)-2-(Methyl-d3)butanoic Acid; (-)-2-(Methyl-d3)butanoic Acid; (R)-(-)-2-(Methyl-d3)butanoic Acid; (R)-2-Methylbutyric Acid-d3

Database IDs

• CAS Number: 1346617-08-0
• PubChem SID: 164228949
• PubChem CID: 71750117

CALCULATED PROPERTIES

• Acid pKa: 4.9691944
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8222481
• LogD (pH = 7.4): -0.9343738
• Log P: 1.464745
• Molar Refractivity: 26.4461 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light yellow oil

DETAILS

Toronto Research Chemicals - M294367

Labelled (R)-2-Methylbutyric Acid (M294365). (R)-2-Methylbutyric Acid is a metabolite of Ethyl (E)-2-methyl-2-butenoate (Ethyl tiglate), an important aroma compound in apples and serves as an indicator for genuineness of apple products due to its high opt

REFERENCES

• Ikeda, Y., et al.: J. Biol. Chem., 258, 9477 (1983)
• Schumacher, K., et al.: J. Agric. Food Chem., 46, 4496 (1983)
• Beuerle, T., et al.: Lipids, 34, 375 (1983)