ethyl 3-methylbenzoate

• ChemBase ID: 131323
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCOC(=O)c1cccc(c1)C
• Canonical SMILES: CCOC(=O)c1cccc(c1)C
• InChI: InChI=1S/C10H12O2/c1-3-12-10(11)9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
• InChIKey: WSJNYOVBJSOQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-methylbenzoate
• IUPAC Traditional name: ethyl m-methylbenzoate
• Synonyms: Ethyl m-toluate; 3-Methylbenzoic acid ethyl ester; Ethyl 3-methylbenzoate; Ethyl 3-methylbenzoate; m-Toluic acid ethyl ester; 3-甲基苯甲酸乙酯; 间甲基苯甲酸乙酯

Database IDs

• CAS Number: 120-33-2
• EC Number: 204-386-3
• MDL Number: MFCD00009114
• Beilstein Number: 1863739
• PubChem SID: 162225601; 24855259
• PubChem CID: 67117

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: 18.350658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-105°C/10mm; 110 °C/20 mmHg(lit.)
• Flash Point: 101 °C; 101°C(213°F); 213.8 °F
• Density: 1.03 g/mL at 25 °C(lit.); 1.030
• Refractive Index: 1.5060; n20/D 1.506(lit.)

Safety Information

• 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: 98%; 98+%; 99%
• Linear Formula: CH3C6H4CO2C2H5

DETAILS

Sigma Aldrich - 253057

Packaging
5 g in glass bottle