methyl 2-[4-(2-methylpropyl)phenyl]propanoate

• ChemBase ID: 74182
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: O(C)C(=O)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)CC(C)C)C
• InChI: InChI=1S/C14H20O2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(15)16-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: YNZYUHPFNYBBFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[4-(2-methylpropyl)phenyl]propanoate
• IUPAC Traditional name: methyl 2-[4-(2-methylpropyl)phenyl]propanoate
• Synonyms: Methyl 2-[4-(2-methylprop-1-yl)phenyl]propionate; Methyl 2-[4-(2-methylprop-1-yl)phenyl]propanoate; Methyl 2-(4-isobutylphenyl)propanoate

Database IDs

• CAS Number: 61566-34-5
• MDL Number: MFCD00869922
• PubChem SID: 162039101
• PubChem CID: 109101

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9894524
• LogD (pH = 7.4): 3.9894524
• Log P: 3.9894524
• Molar Refractivity: 65.501 cm^3
• Polarizability: 25.750643 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100°C/0.8mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%