3-methyl-2-phenoxybutanoic acid

• ChemBase ID: 311788
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C(=O)(C(Oc1ccccc1)C(C)C)O
• Canonical SMILES: CC(C(C(=O)O)Oc1ccccc1)C
• InChI: InChI=1S/C11H14O3/c1-8(2)10(11(12)13)14-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,12,13)
• InChIKey: SACSRILQPQYFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-phenoxybutanoic acid
• IUPAC Traditional name: 3-methyl-2-phenoxybutanoic acid
• Synonyms: 3-methyl-2-phenoxybutanoic acid

Database IDs

• CAS Number: 13794-02-0
• MDL Number: MFCD05863711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2091415
• LogD (pH = 7.4): -0.42757732
• Log P: 2.7498174
• Molar Refractivity: 52.0953 cm^3
• Polarizability: 20.726805 Å^3
• Polar Surface Area: 46.53 Å^2