benzyl acetate

• ChemBase ID: 126100
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccccc1COC(=O)C
• Canonical SMILES: CC(=O)OCc1ccccc1
• InChI: InChI=1S/C9H10O2/c1-8(10)11-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: QUKGYYKBILRGFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl acetate
• IUPAC Traditional name: benzyl acetate
• Synonyms: Acetic acid benzyl ester; Benzyl acetate; Benzyl acetate; 乙酸苄酯; 醋酸苄酯; 苄基乙酸酯

Database IDs

• CAS Number: 140-11-4
• EC Number: 205-399-7
• MDL Number: MFCD00008712
• Beilstein Number: 1908121
• Merck Index: 141123
• PubChem SID: 24867519; 24900872; 24900873; 24891598; 24873367; 24869468; 162220441
• PubChem CID: 8785
• CHEBI ID: 52051
• Chemspider ID: 13850405
• FEMA ID: 2135
• KEGG ID: C15513
• Unique Ingredient Identifier: 0ECG3V79ZJ
• Wikipedia Title: Benzyl_acetate
• Council of Europe Number: 204
• Flavis Number: 9.014

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6470214
• LogD (pH = 7.4): 1.6470214
• Log P: 1.6470214
• Molar Refractivity: 42.0254 cm^3
• Polarizability: 16.60984 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: −51°C; -51 °C(lit.); -51°C
• Boiling Point: 205-207°C; 206 °C(lit.); 212°C
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Auto Ignition Point: 862 °F
• Density: 1.053; 1.054 g/ml; 1.054 g/mL at 25 °C(lit.)
• Refractive Index: 1.5020; n20/D 1.502(lit.); n20/D 1.503
• Vapor Pressure: 23 mmHg ( 110 °C)
• Organoleptic: apple; apricot; cherry; jasmine; floral; plum; sweet; fruity; fruity; floral; sweet

Safety Information

• RTECS: AF5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38; 36/38
• Safety Statements: 26; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H303; H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338; P280-P305+P351+P338-P302+P352-P321-P362-P312
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 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); ≥99.5%; ≥99.5% (GC); ≥99.7% (GC); 99%
• Grade: analytical standard; FG; Halal; Kosher; natural; NI; purum; Selectophore™
• Impurities: chlorine, none detected
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COOCH2C6H5

DETAILS

Sigma Aldrich - W213519

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

Sigma Aldrich - B15805

Packaging
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - W213500

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

Sigma Aldrich - 43957

General description
Visit our Sensor Applications portal to learn more.
Other Notes
Plasticizer for ionophore membranes1,2
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH