3-methyl-3-(4-methylphenyl)butanoic acid

• ChemBase ID: 235246
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(CC(=O)O)(c1ccc(cc1)C)(C)C
• Canonical SMILES: OC(=O)CC(c1ccc(cc1)C)(C)C
• InChI: InChI=1S/C12H16O2/c1-9-4-6-10(7-5-9)12(2,3)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChIKey: LXMASNUOAKLCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-(4-methylphenyl)butanoic acid
• IUPAC Traditional name: 3-methyl-3-(4-methylphenyl)butanoic acid
• Synonyms: 3-methyl-3-(4-methylphenyl)butanoic acid

Database IDs

• CAS Number: 42288-08-4
• MDL Number: MFCD03844683
• PubChem SID: 164291156
• PubChem CID: 3871136

CALCULATED PROPERTIES

• Acid pKa: 4.936504
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4881222
• LogD (pH = 7.4): 0.72685575
• Log P: 3.1560504
• Molar Refractivity: 56.0315 cm^3
• Polarizability: 21.806993 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 3.2

Product Information

• Purity: 95%