4-(benzyloxy)-3-methylbutanoic acid

• ChemBase ID: 91979
• Molecular Formular: C12H16O3
• Molecular Mass: 208.25364
• Monoisotopic Mass: 208.10994437
• SMILES: O(Cc1ccccc1)CC(CC(=O)O)C
• Canonical SMILES: CC(CC(=O)O)COCc1ccccc1
• InChI: InChI=1S/C12H16O3/c1-10(7-12(13)14)8-15-9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,13,14)
• InChIKey: UGBWZCMPGYFVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-methylbutanoic acid
• IUPAC Traditional name: 4-(benzyloxy)-3-methylbutanoic acid
• Synonyms: 4-(Benzyloxy)-3-methylbutanoic acid

Database IDs

• CAS Number: 132437-90-2
• MDL Number: MFCD01075210
• PubChem SID: 162078677
• PubChem CID: 2735498

CALCULATED PROPERTIES

• Acid pKa: 4.5758266
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2456958
• LogD (pH = 7.4): -0.52903765
• Log P: 2.2176526
• Molar Refractivity: 57.6357 cm^3
• Polarizability: 22.576286 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant