ethyl 3,4-dimethoxybenzoate

• ChemBase ID: 275670
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)OCC
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H14O4/c1-4-15-11(12)8-5-6-9(13-2)10(7-8)14-3/h5-7H,4H2,1-3H3
• InChIKey: AYYNUGSDPRDVCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3,4-dimethoxybenzoate
• IUPAC Traditional name: ethyl 3,4-dimethoxybenzoate
• Synonyms: ethyl 3,4-dimethoxybenzoate; 3,4-Dimethoxybenzoic acid ethyl ester; Ethyl veratrate; Ethyl 3,4-dimethoxybenzoate; 3,4-二甲氧基苯甲酸乙酯

Database IDs

• CAS Number: 3943-77-9
• EC Number: 223-526-4
• MDL Number: MFCD00015150
• Beilstein Number: 3118897
• PubChem SID: 164331580
• PubChem CID: 77546

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0181882
• LogD (pH = 7.4): 2.0181882
• Log P: 2.0181882
• Molar Refractivity: 55.7583 cm^3
• Polarizability: 21.647512 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C; 42-45°C
• Hydrophobicity(logP): 2.402

Safety Information

• RTECS: DG8690000
• TSCA Listed: 否

Product Information

• Purity: 95%; 98+%