2-phenylethyl 3-phenylprop-2-enoate

• ChemBase ID: 111015
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: O=C(OCCc1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCCc1ccccc1
• InChI: InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2
• InChIKey: MJQVZIANGRDJBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 3-phenylprop-2-enoate
• IUPAC Traditional name: 2-phenylethyl 3-phenylprop-2-enoate
• Synonyms: Benzyl carbinyl cinnamate; Phenethyl cinnamate; β-PHENYLETHYL CINNAMATE; β-苯基丙烯酸苯乙酯; 肉桂酸苯乙酯

Database IDs

• CAS Number: 103-53-7
• EC Number: 203-120-3
• MDL Number: MFCD00022050
• PubChem SID: 24901355; 162097037
• PubChem CID: 5369459
• FEMA ID: 2863
• Council of Europe Number: 336
• Flavis Number: 9.743

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.528448
• LogD (pH = 7.4): 4.528448
• Log P: 4.528448
• Molar Refractivity: 77.1966 cm^3
• Polarizability: 29.75988 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-56 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Organoleptic: sweet

Safety Information

• RTECS: GE0405000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥96%
• Grade: Kosher; NI
• Linear Formula: C6H5CH=CHCO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217420

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286303

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