ethyl 2-phenylacetate

• ChemBase ID: 110652
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CCOC(=O)Cc1ccccc1
• Canonical SMILES: CCOC(=O)Cc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-2-12-10(11)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
• InChIKey: DULCUDSUACXJJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenylacetate
• IUPAC Traditional name: ethyl 2-phenylacetate
• Synonyms: Ethyl phenylacetate; Phenylacetic acid ethyl ester; Benzeneacetic acid ethyl ester; Ethyl 2-phenylacetate; ETHYL PHENYLACETATE; 苯乙酸乙酯; 苯基乙酸乙酯

Database IDs

• CAS Number: 101-97-3
• EC Number: 202-993-8
• MDL Number: MFCD00009178
• Beilstein Number: 509140
• Merck Index: 143840
• PubChem SID: 24887317; 162096491; 24846796; 24854377; 24901098
• PubChem CID: 7590
• FEMA ID: 2452
• Council of Europe Number: 2156
• Flavis Number: 9.784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.113696
• LogD (pH = 7.4): 2.113696
• Log P: 2.113696
• Molar Refractivity: 46.8833 cm^3
• Polarizability: 18.455023 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29°C
• Boiling Point: 223-225°C; 229 °C(lit.)
• Flash Point: 208.4 °F; 77°C(170°F); 98 °C
• Density: 1.03 g/mL at 25 °C(lit.); 1.030
• Refractive Index: 1.4975; n20/D 1.497(lit.); n20/D 1.498
• Organoleptic: anise; apple; apricot; cherry; chocolate; grapefruit; honey; melon; waxy; pineapple; raspberry; rose; sweet; wine-like

Safety Information

• RTECS: AJ2824000
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99%; ≥99.0% (GC); 95+%; 99%
• Grade: Halal; Kosher; NI; puriss.; ReagentPlus®
• Linear Formula: C6H5CH2COOC2H5

DETAILS

MP Biomedicals - 05215834

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W245208

Biochem/physiol Actions
Odor at 1%
Taste at 5 to 10 ppm
Other Notes
Natural occurrence: Apple, grapefruit, guava fruit, melon, papaya, pineapple, beer, rum, cider and grape brandy.
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - 108049

Packaging
1 kg in poly bottle
250 g in poly bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC