methyl 3-(3,4-dimethoxyphenyl)propanoate

• ChemBase ID: 173571
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1c(c(cc(c1)CCC(=O)OC)OC)OC
• Canonical SMILES: COC(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16O4/c1-14-10-6-4-9(8-11(10)15-2)5-7-12(13)16-3/h4,6,8H,5,7H2,1-3H3
• InChIKey: VSWFXSSYWWNFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,4-dimethoxyphenyl)propanoate
• IUPAC Traditional name: methyl 3-(3,4-dimethoxyphenyl)propanoate
• Synonyms: Methyl 3,4-Dimethoxydihydrocinnamate; 3,4-Dimethoxy-hydrocinnamic Acid Methyl Ester; Methyl 3-(3',4'-Dimethoxyphenyl)propanoate

Database IDs

• CAS Number: 27798-73-8
• PubChem SID: 164229481
• PubChem CID: 520347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8861142
• LogD (pH = 7.4): 1.8861142
• Log P: 1.8861142
• Molar Refractivity: 59.6621 cm^3
• Polarizability: 23.508759 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Ethyl Acetate
• Apperance: Off-White Solid
• Melting Point: 38-40°C

Safety Information

• Storage Condition: -20°C Freezer