2-phenylethyl acetate

• ChemBase ID: 111007
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(=O)OCCc1ccccc1
• Canonical SMILES: CC(=O)OCCc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
• InChIKey: MDHYEMXUFSJLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl acetate
• IUPAC Traditional name: phenethyl acetate
• Synonyms: Acetic acid phenethyl ester; 2-Phenethyl acetate; β-PHENYLETHYL ACETATE; 2-Phenethyl acetate; 2-Phenylethyl acetate; Phenethyl acetate; Phenethyl acetate; 2-Phenylethyl acetate; Phenethyl acetate; 醋酸苯乙酯; 乙酸2-苯基乙酯; 醋酸苯乙酯; 乙酸苯乙酯; 2-苯基乙酸乙酯

Database IDs

• CAS Number: 103-45-7
• EC Number: 203-113-5
• MDL Number: MFCD00008720
• Beilstein Number: 638179
• PubChem SID: 24901347; 24857476; 24901346; 24869676; 162096210
• PubChem CID: 7654
• FEMA ID: 2857
• Council of Europe Number: 221
• Flavis Number: 9.031

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9356827
• LogD (pH = 7.4): 1.9356827
• Log P: 1.9356827
• Molar Refractivity: 46.7804 cm^3
• Polarizability: 18.456137 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -31°C
• Boiling Point: 231-233°C; 238-239 °C(lit.)
• Flash Point: 105 °C; 107°C(225°F); 221 °F
• Density: 1.029; 1.032 g/mL at 25 °C(lit.)
• Refractive Index: 1.4990; n20/D 1.498; n20/D 1.498(lit.)
• Vapor Density: 5.67 (vs air)
• Organoleptic: apple; apricot; caramel; grape; honey; melon; citrus; fruity; pineapple; rose; sweet; wine-like; grape; honey; melon; fruity; floral; pineapple; rose; sweet; wine-like; citrus; vegetable

Safety Information

• RTECS: AJ2220000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Linear Formula: CH3COOCH2CH2C6H5

DETAILS

MP Biomedicals - 05217379

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W285714

Biochem/physiol Actions
Taste at 50 ppm
General description
Natural Occurrence: Melon, pineapple, grape, brandy, Arctic bramble, olives and lettuce.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W285706

Biochem/physiol Actions
Taste at 50 ppm
Other Notes
Natural occurrence: Melon, pineapple, grape, brandy, Arctic bramble, olives and lettuce.
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 290580

Packaging
5, 250 mL in glass bottle