ethyl 2-(2-methylphenoxy)acetate

• ChemBase ID: 149108
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: CCOC(=O)COc1ccccc1C
• Canonical SMILES: CCOC(=O)COc1ccccc1C
• InChI: InChI=1S/C11H14O3/c1-3-13-11(12)8-14-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3
• InChIKey: NHFQSFIBSJPLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-methylphenoxy)acetate
• IUPAC Traditional name: ethyl 2-(2-methylphenoxy)acetate
• Synonyms: Ethyl (2-methylphenoxy)acetate; (2-Methylphenoxy)acetic acid ethyl ester; (2-甲基苯氧基)醋酸乙酯; 2-甲基苯氧基醋酸乙酯

Database IDs

• CAS Number: 93917-68-1
• EC Number: 299-846-3
• MDL Number: MFCD00216559
• PubChem SID: 162243276; 24861706
• PubChem CID: 3022879

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: 20.90239 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-120 °C(lit.); 119-120°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.073; 1.073 g/mL at 25 °C(lit.)
• Refractive Index: 1.503; n20/D 1.503(lit.)

Safety Information

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

Product Information

• Purity: 99%
• Linear Formula: CH3C6H4OCH2CO2C2H5

DETAILS

Sigma Aldrich - 349747

Packaging
10 g in glass bottle