benzyl 3-phenylprop-2-enoate

• ChemBase ID: 109492
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: O=C(OCc1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C16H14O2/c17-16(12-11-14-7-3-1-4-8-14)18-13-15-9-5-2-6-10-15/h1-12H,13H2
• InChIKey: NGHOLYJTSCBCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-phenylprop-2-enoate; benzyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: benzyl 3-phenylprop-2-enoate; benzyl cinnamate
• Synonyms: Cinnamic acid benzyl ester; Benzyl cinnamate; BENZYL CINNAMATE; Cinnamic Acid Benzyl Ester; 肉桂酸苯甲酯; 肉桂酸苄酯

Database IDs

• CAS Number: 103-41-3
• EC Number: 203-109-3
• MDL Number: MFCD00004789
• Beilstein Number: 2051339
• Merck Index: 141130
• PubChem SID: 162095701; 24854030; 24890293; 24900882
• PubChem CID: 5273469
• FEMA ID: 2142
• Council of Europe Number: 331
• Flavis Number: 9.738

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.2397866
• LogD (pH = 7.4): 4.2397866
• Log P: 4.2397866
• Molar Refractivity: 72.4416 cm^3
• Polarizability: 27.909714 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C; 34-37 °C; 34-37 °C(lit.)
• Boiling Point: 195-200 °C/5 mmHg(lit.); 195-200°C/5mm
• Flash Point: 180 °C; 180°C(356°F); 356 °F
• Density: 1.11
• Organoleptic: apricot; cherry; chocolate; floral; peach; pineapple

Safety Information

• RTECS: GD8400000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 99%
• Grade: Halal; Kosher; NI; purum
• Linear Formula: C6H5CH=CHCOOCH2C6H5

DETAILS

MP Biomedicals - 05211283

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W214205

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

Sigma Aldrich - 234214

Packaging
100 g in glass bottle