ethyl (2E)-3-phenylbut-2-enoate

• ChemBase ID: 145766
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: CCOC(=O)/C=C(\C)/c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C(/c1ccccc1)\C
• InChI: InChI=1S/C12H14O2/c1-3-14-12(13)9-10(2)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3/b10-9+
• InChIKey: BSXHSWOMMFBMLL-MDZDMXLPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-phenylbut-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-phenylbut-2-enoate
• Synonyms: Ethyl trans-β-methylcinnamate; (2E)-3-Phenyl-2-butenoic Acid Ethyl Ester; Ethyl (E)-3-Phenyl-2-butenoate; Ethyl trans-3-Phenylcrotonate; Ethyl trans-β-Methylcinnamate; 反-β-甲基肉桂酸乙酯

Database IDs

• CAS Number: 1504-72-9
• MDL Number: MFCD00053762
• PubChem SID: 162239968; 24860041
• PubChem CID: 5354836

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1715162
• LogD (pH = 7.4): 3.1715162
• Log P: 3.1715162
• Molar Refractivity: 56.8596 cm^3
• Polarizability: 21.97842 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil
• Boiling Point: 142-144 °C/15 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.042 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5C(CH3)=CHCO2C2H5

DETAILS

Sigma Aldrich - 332259

Packaging
1, 5 g in glass bottle