methyl 3,4-dimethoxybenzoate

• ChemBase ID: 92238
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1cc(c(cc1)OC)OC)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H12O4/c1-12-8-5-4-7(10(11)14-3)6-9(8)13-2/h4-6H,1-3H3
• InChIKey: BIGQPYZPEWAPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: methyl vanillate
• Synonyms: Methyl veratrate; Methyl 3,4-dimethoxybenzoate; 3,4-Dimethoxybenzoic acid methyl ester; Methyl 3,4-dimethoxybenzoate; 藜芦酸甲酯; 3,4-二甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 2150-38-1
• EC Number: 218-424-1
• MDL Number: MFCD00008430
• Beilstein Number: 2215244
• PubChem SID: 162078936; 24851853
• PubChem CID: 16522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6613803
• LogD (pH = 7.4): 1.6613803
• Log P: 1.6613803
• Molar Refractivity: 51.0097 cm^3
• Polarizability: 19.814888 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 59-62 °C(lit.)
• Boiling Point: 283 °C(lit.); 283°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: ≥98%; 97%; 98%; 98+%
• Linear Formula: (CH3O)2C6H3CO2CH3