1-phenylethyl acetate

• ChemBase ID: 110520
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(OC(=O)C)c1ccccc1
• Canonical SMILES: CC(c1ccccc1)OC(=O)C
• InChI: InChI=1S/C10H12O2/c1-8(12-9(2)11)10-6-4-3-5-7-10/h3-8H,1-2H3
• InChIKey: QUMXDOLUJCHOAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethyl acetate
• IUPAC Traditional name: methylphenylcarbinyl acetate
• Synonyms: Styrallyl acetate; α-Methylbenzyl acetate; α-METHYLBENZYL ACETATE; 1-Phenylethyl acetate; 乙酸苏合香酯; 醋酸α-甲基苄酯

Database IDs

• CAS Number: 93-92-5
• EC Number: 202-288-5
• MDL Number: MFCD00008858
• PubChem SID: 162096448; 24901251
• PubChem CID: 62341
• FEMA ID: 2684
• Council of Europe Number: 573
• Flavis Number: 9.178

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0635965
• LogD (pH = 7.4): 2.0635965
• Log P: 2.0635965
• Molar Refractivity: 46.4442 cm^3
• Polarizability: 18.451956 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/12 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.028 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.494(lit.)
• Organoleptic: apple; apricot; gardenia; green; pineapple; plum

Safety Information

• RTECS: DO9410000
• German water hazard class: 1
• Personal Protective Equipment: 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: ≥98%; 95+%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3CO2CH(CH3)C6H5

DETAILS

MP Biomedicals - 05215387

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W268402

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum