ethyl 2-(2,5-dimethoxyphenyl)acetate

• ChemBase ID: 144861
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: CCOC(=O)Cc1cc(ccc1OC)OC
• Canonical SMILES: CCOC(=O)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C12H16O4/c1-4-16-12(13)8-9-7-10(14-2)5-6-11(9)15-3/h5-7H,4,8H2,1-3H3
• InChIKey: RNNQUXSAPFQIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,5-dimethoxyphenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,5-dimethoxyphenyl)acetate
• Synonyms: Ethyl 2,5-dimethoxyphenylacetate; 2,5-二甲氧苯基乙酸乙酯

Database IDs

• CAS Number: 66469-86-1
• MDL Number: MFCD00192142
• PubChem SID: 24866294; 162239073
• PubChem CID: 5055243

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: 23.505253 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-165 °C/8 mmHg(lit.)
• Flash Point: 160 °F; 71 °C
• Density: 1.12 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Linear Formula: (CH3O)2C6H3CH2CO2C2H5

DETAILS

Sigma Aldrich - 422142

Packaging
5 g in glass bottle