ethyl 2-(3,4-dimethoxyphenyl)acetate

• ChemBase ID: 85613
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: O=C(Cc1cc(c(cc1)OC)OC)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C12H16O4/c1-4-16-12(13)8-9-5-6-10(14-2)11(7-9)15-3/h5-7H,4,8H2,1-3H3
• InChIKey: WZKCZNJTDZCNMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3,4-dimethoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3,4-dimethoxyphenyl)acetate
• Synonyms: 3,4-Dimethoxyphenylacetic acid ethyl ester; Ethyl homoveratrate; Ethyl 3,4-dimethoxyphenylacetate; ethyl 2-(3,4-dimethoxyphenyl)acetate; Ethyl 3,4-dimethoxyphenylacetate; 3,4-二甲氧基苯基乙酸乙酯

Database IDs

• CAS Number: 18066-68-7
• EC Number: 241-974-9
• MDL Number: MFCD00017272
• Beilstein Number: 2697968
• PubChem SID: 162072729
• PubChem CID: 87441

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7983536
• LogD (pH = 7.4): 1.7983536
• Log P: 1.7983536
• Molar Refractivity: 59.8097 cm^3
• Polarizability: 23.507448 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-160°C/4mm; 159-160°C/4mm
• Refractive Index: 1.5180

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 是

Product Information

• Purity: 97%; 98%