ethyl 2-(3-methylphenyl)acetate

• ChemBase ID: 107741
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCOC(=O)Cc1cccc(C)c1
• Canonical SMILES: CCOC(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-5-9(2)7-10/h4-7H,3,8H2,1-2H3
• InChIKey: RVIWPVAVHHVQIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-methylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(3-methylphenyl)acetate
• Synonyms: Ethyl m-tolylacetate; m-Tolylacetic acid ethyl ester; Ethyl 3-methylphenylacetate; ethyl 2-(3-methylphenyl)acetate; ETHYL m-TOLYLACETATE; 间甲苯基乙酸乙酯; 间甲苯基乙酸乙

Database IDs

• CAS Number: 40061-55-0
• EC Number: 254-778-3
• MDL Number: MFCD00017273
• Beilstein Number: 2252144
• PubChem SID: 162095455; 24894594
• PubChem CID: 96574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6271174
• LogD (pH = 7.4): 2.6271174
• Log P: 2.6271174
• Molar Refractivity: 51.9245 cm^3
• Polarizability: 20.22012 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 237-238 °C(lit.); 237-238°C
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 0.998 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.4980; n20/D 1.496(lit.)
• Hydrophobicity(logP): 2.848

Safety Information

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

Product Information

• Purity: 95%; 98%
• Linear Formula: CH3C6H4CH2CO2C2H5

DETAILS

MP Biomedicals - 05204853

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E49894

Packaging
25 g in glass bottle