(2E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid

• ChemBase ID: 44197
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=O)(/C=C/c1ccc(CC(C)C)cc1)O
• Canonical SMILES: CC(Cc1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C13H16O2/c1-10(2)9-12-5-3-11(4-6-12)7-8-13(14)15/h3-8,10H,9H2,1-2H3,(H,14,15)/b8-7+
• InChIKey: FFVQPPLMTMUAQD-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid; 3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid; 3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid
• Synonyms: 3-(4-Isobutylphenyl)acrylic acid; 3-[4-(2-methylpropyl)phenyl]prop-2-enoic acid; 3-(4-isobutylphenyl)acrylic acid; 4-Isobutylcinnamic acid

Database IDs

• CAS Number: 66734-95-0
• MDL Number: MFCD00800640
• PubChem SID: 162048960
• PubChem CID: 5956024

CALCULATED PROPERTIES

• Acid pKa: 4.519073
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8028016
• LogD (pH = 7.4): 1.0321695
• Log P: 3.825664
• Molar Refractivity: 61.8517 cm^3
• Polarizability: 23.484295 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 168 - 169 °C; 168-169°C
• Hydrophobicity(logP): 4.195

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%