ethyl benzoate

• ChemBase ID: 123393
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: C(=O)(c1ccccc1)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1
• InChI: InChI=1S/C9H10O2/c1-2-11-9(10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
• InChIKey: MTZQAGJQAFMTAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl benzoate
• IUPAC Traditional name: ethyl benzoate
• Synonyms: ethyl benzoate; Ethyl benzoate; Benzoic acid ethyl ester; 苯甲酸乙酯

Database IDs

• CAS Number: 93-89-0
• EC Number: 202-284-3
• MDL Number: MFCD00009109
• Beilstein Number: 1908172
• Merck Index: 143766
• PubChem SID: 24894400; 162217746; 24901061; 24901062; 24847578
• PubChem CID: 7165
• CHEMBL: 510714
• Chemspider ID: 6897
• FEMA ID: 2422
• Unique Ingredient Identifier: J115BRJ15H
• Wikipedia Title: Ethyl_benzoate
• Council of Europe Number: 261
• Flavis Number: 9.726

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3335307
• LogD (pH = 7.4): 2.3335307
• Log P: 2.3335307
• Molar Refractivity: 42.8319 cm^3
• Polarizability: 16.585873 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -34 °C(lit.); -34 °C; -34°C
• Boiling Point: 211–213 °C; 212 °C(lit.); 212-214°C
• Flash Point: 199.4 °F; 84°C(183°F); 93 °C
• Auto Ignition Point: 914 °F
• Density: 1.045 g/mL at 25 °C(lit.); 1.049; 1.050 g/cm^3
• Refractive Index: 1.5050; n20/D 1.504(lit.); n20/D 1.505
• Vapor Pressure: 1 mmHg ( 44 °C)
• Vapor Density: 5.17 (vs air)
• Organoleptic: anise; balsam; cherry; cranberry; grape; floral; fruity; plum; raspberry; strawberry; vanilla; wine-like; spicy; minty; anise; banana; berry; cherry; grape; floral; plum; vanilla; minty

Safety Information

• RTECS: DH0200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H303
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P312
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); 99%
• Grade: FG; Kosher; natural; NI; purum
• Linear Formula: C6H5COOC2H5

DETAILS

Sigma Aldrich - E12907

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - W242209

Biochem/physiol Actions
Odor at 1.0%
Taste at 10 ppm
Other Notes
Natural occurrence: Feijoa, guava, plum, raspberry, rum, strawberry, Virginia tobacco.
Packaging
1 kg in poly bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - W242217

Biochem/physiol Actions
Taste at 10 ppm
General description
Natural Occurrence: Feijoa, guava, plum, raspberry, rum, strawberry, Virginia tobacco.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle