ethyl 3-(3,5-dimethoxyphenyl)propanoate

• ChemBase ID: 65852
• Molecular Formular: C13H18O4
• Molecular Mass: 238.27962
• Monoisotopic Mass: 238.12050906
• SMILES: C(=O)(CCc1cc(cc(c1)OC)OC)OCC
• Canonical SMILES: CCOC(=O)CCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C13H18O4/c1-4-17-13(14)6-5-10-7-11(15-2)9-12(8-10)16-3/h7-9H,4-6H2,1-3H3
• InChIKey: NKOHJJUVRVNYPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(3,5-dimethoxyphenyl)propanoate
• IUPAC Traditional name: ethyl 3-(3,5-dimethoxyphenyl)propanoate
• Synonyms: Ethyl 3-(3,5-dimethoxyphenyl)propanoate

Database IDs

• CAS Number: 54901-09-6
• MDL Number: MFCD09028808
• PubChem SID: 162031591
• PubChem CID: 23087528

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: 25.343573 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 335°C
• Density: 1.067
• Refractive Index: 1.492

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%