methyl benzoate

• ChemBase ID: 90455
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: O=C(c1ccccc1)OC
• Canonical SMILES: COC(=O)c1ccccc1
• InChI: InChI=1S/C8H8O2/c1-10-8(9)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: QPJVMBTYPHYUOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl benzoate
• IUPAC Traditional name: methyl benzoate
• Synonyms: Methyl benzoate; Benzoic acid methyl ester; Methyl benzoate; 苯甲酸甲酯

Database IDs

• CAS Number: 93-58-3
• EC Number: 202-259-7
• MDL Number: MFCD00008421
• Beilstein Number: 1072099
• Merck Index: 146024
• PubChem SID: 24896788; 162077263; 24901249; 24851053; 24856493; 24901250
• PubChem CID: 7150
• CHEMBL: 16435
• Chemspider ID: 6883
• FEMA ID: 2683
• Unique Ingredient Identifier: 6618K1VJ9T
• Wikipedia Title: Methyl_benzoate
• Council of Europe Number: 260c; 260
• Flavis Number: 9.725

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9767228
• LogD (pH = 7.4): 1.9767228
• Log P: 1.9767228
• Molar Refractivity: 38.0833 cm^3
• Polarizability: 14.744496 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -12 °C(lit.); -12°C; -12.5°C; -12°C
• Boiling Point: 198-199 °C(lit.); 198-200°C; 198-200°C; 199.6°C
• Flash Point: 181.4 °F; 82 °C; 82°C; 82°C(179°F); 83 °C
• Density: 1.0837 g/cm3; 1.088 g/mL at 20 °C(lit.); 1.094
• Refractive Index: 1.5164; 1.5170; n20/D 1.516(lit.); n20/D 1.517
• Vapor Pressure: <1 mmHg ( 20 °C)
• Vapor Density: 4.68 (vs air)
• Organoleptic: fruity

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive
• RTECS: DH3850000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 22
• Safety Statements: 23-36; 36
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• NFPA704:
  

  2

  0

  0
• GHS Hazard statements: H301-H227; H302
• GHS Precautionary statements: P210-P280-P301+P310-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); ≥99% (GC); ≥99.5% (GC); 95+%; 97%; 99%
• Grade: analytical standard; Kosher; natural; NI; purum
• Ignition Residue: ≤0.05% (as SO4)
• Impurities: ≤0.2% free acid (as C6H5COOH); ≤0.2% water (Karl Fischer)
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: C6H5COOCH3

DETAILS

Sigma Aldrich - M29908

Packaging
25 g in glass bottle
3 kg in poly bottle
500 g in poly bottle

Sigma Aldrich - W268305

Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - W268313

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum