(2E)-3-(4-tert-butylphenyl)prop-2-enoic acid

• ChemBase ID: 42424
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: C(=O)(/C=C/c1ccc(C(C)(C)C)cc1)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C13H16O2/c1-13(2,3)11-7-4-10(5-8-11)6-9-12(14)15/h4-9H,1-3H3,(H,14,15)/b9-6+
• InChIKey: QFSPZKLJQZSLQU-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-tert-butylphenyl)prop-2-enoic acid; 3-(4-tert-butylphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(4-tert-butylphenyl)prop-2-enoic acid; 3-(4-tert-butylphenyl)prop-2-enoic acid
• Synonyms: 3-[4-(tert-Butyl)phenyl]acrylic acid; 4-tert-Butylcinnamic acid 98%; p-tert-Butylcinnamic Acid; 3-[4-(1,1-Dimethylethyl)phenyl]-2-propenoic Acid; 3-(4-tert-Butylphenyl)acrylic Acid; 3-(4-tert-Butylbenzene)prop-2-enoic Acid; 3-(4-tert-butylphenyl)acrylic acid

Database IDs

• CAS Number: 1208-65-7
• MDL Number: MFCD00040719
• PubChem SID: 162047187
• PubChem CID: 724839

CALCULATED PROPERTIES

• Acid pKa: 4.784765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8900607
• LogD (pH = 7.4): 1.114784
• Log P: 3.6811426
• Molar Refractivity: 61.7258 cm^3
• Polarizability: 23.482973 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 195 - 197 °C; 195-197°C; 198-200°C; 206 - 208°C; 210°C
• Hydrophobicity(logP): 4.065

Safety Information

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

Product Information

• Purity: >95%; 95%