ethyl (2E)-3-(4-methylphenyl)prop-2-enoate

• ChemBase ID: 288375
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: O=C(OCC)/C=C/c1ccc(C)cc1
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)C
• InChI: InChI=1S/C12H14O2/c1-3-14-12(13)9-8-11-6-4-10(2)5-7-11/h4-9H,3H2,1-2H3/b9-8+
• InChIKey: IMKVSWPEZCELRM-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-methylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-methylphenyl)prop-2-enoate
• Synonyms: Ethyl 3-(p-tolyl)acrylate

Database IDs

• CAS Number: 20511-20-0
• MDL Number: MFCD00182491
• PubChem SID: 180673906
• PubChem CID: 641318

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.385543
• LogD (pH = 7.4): 3.385543
• Log P: 3.385543
• Molar Refractivity: 57.6188 cm^3
• Polarizability: 21.900059 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%