ethyl 2-(4-methylphenyl)acetate

• ChemBase ID: 89926
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O(C(=O)Cc1ccc(cc1)C)CC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1)C
• InChI: InChI=1S/C11H14O2/c1-3-13-11(12)8-10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3
• InChIKey: BTRGZBIXPLFVNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-methylphenyl)acetate
• IUPAC Traditional name: ethyl 2-(4-methylphenyl)acetate
• Synonyms: Ethyl p-tolylacetate; p-Tolylacetic acid ethyl ester; Ethyl 4-methylphenylacetate; ETHYL p-TOLYLACETATE; Ethyl 4-tolylacetate; Ethyl 4-methylphenylacetate 98%; 对甲苯基乙酸乙酯; 对甲苯乙酸乙酯

Database IDs

• CAS Number: 14062-19-2
• EC Number: 237-904-1
• MDL Number: MFCD00009181
• Beilstein Number: 2045927
• PubChem SID: 162076781; 24857933
• PubChem CID: 84175

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: 20.220089 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-63°C
• Boiling Point: 116-118 °C/13 mmHg(lit.); 240-241°C
• Flash Point: 109 °C; 109°C(228°F); 228.2 °F
• Density: 1.008 g/mL at 25 °C(lit.); 1.010
• Refractive Index: 1.4970; n20/D 1.496(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97+%; 98%
• Linear Formula: CH3C6H4CH2CO2C2H5

DETAILS

MP Biomedicals - 05213860

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 297852

Packaging
25 g in glass bottle