methyl 3-(4-tert-butylphenyl)propanoate

• ChemBase ID: 163211
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: c1cc(ccc1CCC(=O)OC)C(C)(C)C
• Canonical SMILES: COC(=O)CCc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C14H20O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5-6,8-9H,7,10H2,1-4H3
• InChIKey: RXJDVUHKLZDHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-tert-butylphenyl)propanoate
• IUPAC Traditional name: methyl 3-(4-tert-butylphenyl)propanoate
• Synonyms: 4-(1,1-Dimethylethyl)benzenepropanoic Acid Methyl Ester; 3-(4-tert-Butylbenzene)propionic Acid, Methyl Ester

Database IDs

• CAS Number: 1211-99-0
• PubChem SID: 162257346
• PubChem CID: 22119033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7465131
• LogD (pH = 7.4): 3.7465131
• Log P: 3.7465131
• Molar Refractivity: 65.4016 cm^3
• Polarizability: 25.751118 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: White Solid
• Melting Point: 35-36°C