(2S)-2,3,3-trimethylbutanoic acid

• ChemBase ID: 795836
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: C(=O)([C@H](C(C)(C)C)C)O
• Canonical SMILES: C[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C7H14O2/c1-5(6(8)9)7(2,3)4/h5H,1-4H3,(H,8,9)/t5-/m1/s1
• InChIKey: ILBXYVICWFMUPR-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3,3-trimethylbutanoic acid
• IUPAC Traditional name: (2S)-2,3,3-trimethylbutanoic acid
• Synonyms: (S)-2,3,3-TriMethylbutanoic acid

Database IDs

• CAS Number: 13332-31-5

CALCULATED PROPERTIES

• Acid pKa: 5.0958276
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5036079
• LogD (pH = 7.4): -0.22939998
• Log P: 2.0518112
• Molar Refractivity: 35.4698 cm^3
• Polarizability: 14.140562 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%