ethyl 3-(3-methylphenyl)propanoate

• ChemBase ID: 235429
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: C(=O)(CCc1cc(ccc1)C)OCC
• Canonical SMILES: CCOC(=O)CCc1cccc(c1)C
• InChI: InChI=1S/C12H16O2/c1-3-14-12(13)8-7-11-6-4-5-10(2)9-11/h4-6,9H,3,7-8H2,1-2H3
• InChIKey: PNUYNMNAQYRXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07772952
• PubChem SID: 164291339
• PubChem CID: 15209344

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0716863
• LogD (pH = 7.4): 3.0716863
• Log P: 3.0716863
• Molar Refractivity: 56.5255 cm^3
• Polarizability: 22.065092 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.307

Product Information

• Purity: 95%