ethyl 2-(3,4,5-trimethoxyphenyl)acetate

• ChemBase ID: 86849
• Molecular Formular: C13H18O5
• Molecular Mass: 254.27902
• Monoisotopic Mass: 254.11542368
• SMILES: O(C(=O)Cc1cc(c(c(c1)OC)OC)OC)CC
• Canonical SMILES: CCOC(=O)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C13H18O5/c1-5-18-12(14)8-9-6-10(15-2)13(17-4)11(7-9)16-3/h6-7H,5,8H2,1-4H3
• InChIKey: PHSQGRIKRCUPMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4,5-trimethoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3,4,5-trimethoxyphenyl)acetate
• Synonyms: Ethyl 3,4,5-trimethoxyphenylacetate

Database IDs

• MDL Number: MFCD04038963
• PubChem SID: 162073965
• PubChem CID: 284883

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6406823
• LogD (pH = 7.4): 1.6406823
• Log P: 1.6406823
• Molar Refractivity: 66.2729 cm^3
• Polarizability: 26.048714 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant