ethyl 2-methyl-3-(4-methylphenyl)propanoate

• ChemBase ID: 248203
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: C(=O)(C(Cc1ccc(cc1)C)C)OCC
• Canonical SMILES: CCOC(=O)C(Cc1ccc(cc1)C)C
• InChI: InChI=1S/C13H18O2/c1-4-15-13(14)11(3)9-12-7-5-10(2)6-8-12/h5-8,11H,4,9H2,1-3H3
• InChIKey: UPJAGKHUQZSQSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-methyl-3-(4-methylphenyl)propanoate
• IUPAC Traditional name: ethyl 2-methyl-3-(4-methylphenyl)propanoate
• Synonyms: ethyl 2-methyl-3-(4-methylphenyl)propanoate

Database IDs

• MDL Number: MFCD22987365
• PubChem SID: 164304113
• PubChem CID: 54365303

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6146724
• LogD (pH = 7.4): 3.6146724
• Log P: 3.6146724
• Molar Refractivity: 61.1 cm^3
• Polarizability: 23.909134 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.616

Product Information

• Purity: 95%