ethyl 3,4,5-trimethoxybenzoate

• ChemBase ID: 295276
• Molecular Formular: C12H16O5
• Molecular Mass: 240.25244
• Monoisotopic Mass: 240.09977361
• SMILES: CCOC(=O)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CCOC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C12H16O5/c1-5-17-12(13)8-6-9(14-2)11(16-4)10(7-8)15-3/h6-7H,5H2,1-4H3
• InChIKey: UEOFNBCUGJADBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: ethyl 3,4,5-trimethoxybenzoate
• Synonyms: 3,4,5-Trimethoxybenzoic acid ethyl ester; Ethyl 3,4,5-trimethoxybenzoate; 3,4,5-三甲氧基苯甲酸乙酯

Database IDs

• CAS Number: 6178-44-5
• MDL Number: MFCD00017525
• PubChem SID: 180680807
• PubChem CID: 231162

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8605169
• LogD (pH = 7.4): 1.8605169
• Log P: 1.8605169
• Molar Refractivity: 62.2215 cm^3
• Polarizability: 24.19283 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%