ethyl (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoate

• ChemBase ID: 41988
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: C(=C\c1ccc(cc1)C(C)C)/C(=O)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(cc1)C(C)C
• InChI: InChI=1S/C14H18O2/c1-4-16-14(15)10-7-12-5-8-13(9-6-12)11(2)3/h5-11H,4H2,1-3H3/b10-7+
• InChIKey: XCRHYAQWBYDRGV-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-isopropylphenyl)prop-2-enoate
• Synonyms: Ethyl 3-(4-isopropylphenyl)acrylate

Database IDs

• CAS Number: 32580-69-1
• MDL Number: MFCD08056649
• PubChem SID: 162046751
• PubChem CID: 6438317

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1171308
• LogD (pH = 7.4): 4.1171308
• Log P: 4.1171308
• Molar Refractivity: 66.7684 cm^3
• Polarizability: 25.588406 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%