methyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 173572
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: c1c(c(cc(c1)/C=C/C(=O)OC)OC)OC
• Canonical SMILES: COC(=O)/C=C/c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H14O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4-8H,1-3H3/b7-5+
• InChIKey: JXRYDOZRPYFBKO-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
• Synonyms: Methyl 3,4-Dimethoxycinnamate; 3-(3,4-Dimethoxyphenyl)-2-propenoic Acid Methyl Ester; 3,4-O-Dimethylcaffeic Acid Methyl Ester; NSC 4331; Methyl 3-(3',4'-Dimethoxyphenyl)propenoate; Methyl 3-(3,4-dimethoxyphenyl)acrylate

Database IDs

• CAS Number: 5396-64-5
• MDL Number: MFCD00458425
• PubChem SID: 164229482
• PubChem CID: 766745

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1999712
• LogD (pH = 7.4): 2.1999712
• Log P: 2.1999712
• Molar Refractivity: 60.7554 cm^3
• Polarizability: 23.334227 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Solid
• Melting Point: 63-65°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95+%