ethyl 2-(4-methylphenoxy)acetate

• ChemBase ID: 137634
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOC(=O)COc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
• InChIKey: UMNOIMVMNARUSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(4-methylphenoxy)acetate
• Synonyms: Ethyl p-cresoxyacetate; Ethyl (p-tolyloxy)acetate; (4-METHYLPHENOXY) ACETIC ACID ETHYL ESTER; 2-(4-甲基苯氧基)乙酸乙酯; 对甲苯氧基乙酸乙酯

Database IDs

• CAS Number: 67028-40-4
• EC Number: 266-554-2
• MDL Number: MFCD00209535
• PubChem SID: 162231896
• PubChem CID: 4047281
• FEMA ID: 3157
• Council of Europe Number: 2243
• Flavis Number: 9.797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3096812
• LogD (pH = 7.4): 2.3096812
• Log P: 2.3096812
• Molar Refractivity: 53.1647 cm^3
• Polarizability: 20.900908 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121 °C/1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.078 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.502(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98%; 98%
• Linear Formula: CH3C6H4OCH2CO2C2H5