3-methyl-3-phenylbutanoic acid

• ChemBase ID: 87505
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: OC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: OC(=O)CC(c1ccccc1)(C)C
• InChI: InChI=1S/C11H14O2/c1-11(2,8-10(12)13)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,12,13)
• InChIKey: JTZZMXVIHNHASS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenylbutanoic acid
• IUPAC Traditional name: 3-methyl-3-phenylbutanoic acid
• Synonyms: 3-Methyl-3-phenylbutanoic acid

Database IDs

• CAS Number: 1010-48-6
• MDL Number: MFCD00020492
• PubChem SID: 162074545
• PubChem CID: 13890

CALCULATED PROPERTIES

• Acid pKa: 4.844836
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9012489
• LogD (pH = 7.4): 0.13004997
• Log P: 2.642629
• Molar Refractivity: 50.9903 cm^3
• Polarizability: 20.042124 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 2.701

Safety Information

• Storage Warning: Harmfu/Irritant

Product Information

• Purity: 95%