2-phenylethyl 2-phenylacetate

• ChemBase ID: 110863
• Molecular Formular: C16H16O2
• Molecular Mass: 240.29704
• Monoisotopic Mass: 240.11502975
• SMILES: O=C(Cc1ccccc1)OCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccccc1)OCCc1ccccc1
• InChI: InChI=1S/C16H16O2/c17-16(13-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
• InChIKey: ZOZIRNMDEZKZHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 2-phenylacetate
• IUPAC Traditional name: 2-phenylethyl 2-phenylacetate
• Synonyms: Benzyl carbinyl phenylacetate; Phenethyl phenylacetate; β-PHENYLETHYL PHENYLACETATE; Phenethyl 2-phenylacetate; 苯乙酸苯乙酯

Database IDs

• CAS Number: 102-20-5
• EC Number: 203-013-1
• MDL Number: MFCD00022049
• PubChem SID: 162097051; 24901358
• PubChem CID: 7601
• FEMA ID: 2866
• Council of Europe Number: 234
• Flavis Number: 9.707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7700224
• LogD (pH = 7.4): 3.7700224
• Log P: 3.7700224
• Molar Refractivity: 71.5023 cm^3
• Polarizability: 28.072548 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28 °C(lit.)
• Boiling Point: 325 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.082 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.55(lit.)
• Organoleptic: apricot; hyacinth; floral; fruity; rose; sweet

Safety Information

• RTECS: AJ3255000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• 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: ≥98%; 95+%
• Grade: FG; Halal; Kosher
• Linear Formula: C6H5CH2CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05216674

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286605

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