3-phenylprop-2-en-1-yl 3-phenylprop-2-enoate

• ChemBase ID: 107212
• Molecular Formular: C18H16O2
• Molecular Mass: 264.31844
• Monoisotopic Mass: 264.11502975
• SMILES: O=C(OC/C=C/c1ccccc1)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)OC/C=C/c1ccccc1
• InChI: InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2
• InChIKey: NQBWNECTZUOWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-en-1-yl 3-phenylprop-2-enoate; (2E)-3-phenylprop-2-en-1-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-phenylprop-2-en-1-yl 3-phenylprop-2-enoate; 3-phenylprop-2-enyl cinnamate
• Synonyms: Cinnamyl cinnamate, mixture of isomers; CINNAMYL CINNAMATE; Cinnamyl cinnamate; 桂酸桂酯

Database IDs

• CAS Number: 122-69-0
• EC Number: 204-566-1
• MDL Number: MFCD00037826
• PubChem SID: 24900961; 162094582
• PubChem CID: 1550890
• FEMA ID: 2298
• Council of Europe Number: 332
• Flavis Number: 9.739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8497024
• LogD (pH = 7.4): 4.8497024
• Log P: 4.8497024
• Molar Refractivity: 82.7602 cm^3
• Polarizability: 31.449438 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Melting Point: 42-45 °C(lit.)
• Boiling Point: 370 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Organoleptic: almond; balsam; berry; carnation; cinnamon; honey; jasmine; floral; nutty; rose; sweet

Safety Information

• RTECS: GD8562000
• German water hazard class: 2
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Kosher; NI
• Linear Formula: C6H5CH=CHCO2CH2CH=CHC6H5
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - W229806

Biochem/physiol Actions
Taste at 10 to 25 ppm
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum