methyl 3,4-dimethoxybenzoate

• ChemBase ID: 173532
• Molecular Formular: C10H12O4
• Molecular Mass: 197.19253484
• Monoisotopic Mass: 197.0769137
• SMILES: c1c(c(ccc1[13C](=O)OC)OC)OC
• Canonical SMILES: CO[13C](=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/i10+1
• InChIKey: BIGQPYZPEWAPBG-DETAZLGJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: methyl vanillate
• Synonyms: Methyl 3,4-Dimethoxy[7-13C]-benzoate

Database IDs

• CAS Number: 1189921-34-3
• PubChem SID: 164229442
• PubChem CID: 45039804

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

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Solid