methyl 3-methylbenzoate

• ChemBase ID: 86909
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1cccc(c1)C)OC
• Canonical SMILES: COC(=O)c1cccc(c1)C
• InChI: InChI=1S/C9H10O2/c1-7-4-3-5-8(6-7)9(10)11-2/h3-6H,1-2H3
• InChIKey: CPXCDEMFNPKOEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-methylbenzoate
• IUPAC Traditional name: methyl 3-methylbenzoate
• Synonyms: Methyl 3-methylbenzoate; m-Toluic acid methyl ester; Methyl 3-methylbenzoate; Methyl m-toluate; 间甲苯甲酸甲酯; 间甲基苯甲酸甲酯

Database IDs

• CAS Number: 99-36-5
• EC Number: 202-753-2
• MDL Number: MFCD00008436
• Beilstein Number: 2043574
• PubChem SID: 24889296; 162074025
• PubChem CID: 7435

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4901443
• LogD (pH = 7.4): 2.4901443
• Log P: 2.4901443
• Molar Refractivity: 43.1245 cm^3
• Polarizability: 16.508656 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160 - 170°C
• Boiling Point: 113 °C/27 mmHg(lit.); 113°C/27mm
• Flash Point: 204.8 °F; 95°C(203°F); 96 °C
• Density: 1.062; 1.063 g/mL at 25 °C(lit.)
• Refractive Index: 1.5160; n20/D 1.516; n20/D 1.516(lit.)
• Hydrophobicity(logP): 2.61

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 97%; 98%; 99%
• Linear Formula: CH3C6H4CO2CH3