methyl 4-methylbenzoate

• ChemBase ID: 89620
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: O=C(c1ccc(cc1)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C9H10O2/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6H,1-2H3
• InChIKey: QSSJZLPUHJDYKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methylbenzoate
• IUPAC Traditional name: methyl 4-methylbenzoate
• Synonyms: Methyl p-toluate; Methyl 4-methylbenzoate; p-Toluic acid methyl ester; methyl 4-methylbenzoate; 4-(Methoxycarbonyl)toluene; Methyl p-toluate; Methyl 4-methylbenzoate 99%; METHYL P-TOLUATE; 对甲基苯甲酸甲酯; 对甲基甲酯

Database IDs

• CAS Number: 99-75-2
• EC Number: 202-784-1
• MDL Number: MFCD00008441
• Beilstein Number: 1100609
• PubChem SID: 24855427; 162076485
• PubChem CID: 7455

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: 16.508698 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-35 °C(lit.); 32-35°C; 32-36°C; 33 - 36°C
• Boiling Point: 103-104 °C/15 mmHg(lit.); 103-104°C/15mm; 221-224°C
• Flash Point: 192.2 °F; 89 °C; 89°C(192°F); 90°C
• Auto Ignition Point: 932 °F
• Density: 1.060
• Vapor Pressure: 1 mmHg ( 39 °C)
• Vapor Density: 4.7 (vs air)
• Hydrophobicity(logP): 2.61

Safety Information

• Storage Warning: Irritant/Stench
• RTECS: XU2150000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 9.5 %
• GHS Hazard statements: H315; H315-H319-H335-H303
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 95%; 99%
• Linear Formula: CH3C6H4CO2CH3

DETAILS

MP Biomedicals - 05216046

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 259667

Packaging
250 g in glass bottle