ethyl 4-methylbenzoate

• ChemBase ID: 85728
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: O=C(c1ccc(cc1)C)OCC
• Canonical SMILES: CCOC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: NWPWRAWAUYIELB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-methylbenzoate
• IUPAC Traditional name: ethyl 4-methylbenzoate
• Synonyms: Ethyl p-toluate; Ethyl 4-methylbenzoate; Ethyl 4-methylbenzoate; p-Toluic acid ethyl ester; Ethyl p-toluate; ethyl 4-methylbenzoate; 对甲基苯甲酸乙酯; 4-甲基苯甲酸乙酯; 对甲基苯甲酸乙酯

Database IDs

• CAS Number: 94-08-6
• EC Number: 202-301-4
• MDL Number: MFCD00009117
• Beilstein Number: 1863756
• PubChem SID: 162072844; 24850416
• PubChem CID: 66743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8469522
• LogD (pH = 7.4): 2.8469522
• Log P: 2.8469522
• Molar Refractivity: 47.8731 cm^3
• Polarizability: 18.3507 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 232°C; 235 °C(lit.)
• Flash Point: 210.2 °F; 99 °C; 99°C(210°F)
• Density: 1.025; 1.025 g/mL at 25 °C(lit.)
• Refractive Index: 1.5080; n20/D 1.508(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%; 98+%; 99%
• Linear Formula: CH3C6H4CO2C2H5

DETAILS

Sigma Aldrich - 172693

Packaging
50, 250 mL in glass bottle