ethyl 3-(3,4-dimethoxyphenyl)propanoate

• ChemBase ID: 138496
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: CCOC(=O)CCc1ccc(c(c1)OC)OC
• Canonical SMILES: CCOC(=O)CCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C13H18O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: GFAGDEMAMZYNAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,4-dimethoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(3,4-dimethoxyphenyl)propanoate
• Synonyms: Ethyl 3-(3,4-dimethoxyphenyl)propionate; 3-(3,4-二甲氧基苯基)丙酸乙酯

Database IDs

• CAS Number: 63307-08-4
• MDL Number: MFCD00192143
• PubChem SID: 24865819; 162232751
• PubChem CID: 222974

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2429223
• LogD (pH = 7.4): 2.2429223
• Log P: 2.2429223
• Molar Refractivity: 64.4107 cm^3
• Polarizability: 25.345034 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 13 °C(lit.)
• Boiling Point: 193 °C/20 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.112 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: (CH3O)2C6H3CH2CH2CO2C2H5