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Phenethyl cinnamate

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Name

Phenethyl cinnamate

EINECS 203-120-3
CAS No. 103-53-7 Density 1.108 g/cm3
PSA 26.30000 LogP 3.48570
Solubility Soluble in hot ethanol and oil, insoluble in water Melting Point 54-56 °C(lit.)
Formula C17H16O2 Boiling Point 405.9 °C at 760 mmHg
Molecular Weight 252.313 Flash Point 254.2 °C
Transport Information N/A Appearance White crystals or amorphous powder
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 103-53-7 (Phenethyl cinnamate) Hazard Symbols IrritantXi
Synonyms

Cinnamicacid, phenethyl ester (6CI,7CI,8CI);2-Phenylethyl 3-phenyl-2-propenoate;2-Phenylethyl cinnamate;Benzylcarbinyl cinnamate;NSC 16962;Phenethylcinnamate;b-Phenethyl cinnamate;b-Phenylethyl cinnamate;

Article Data 19

Phenethyl cinnamate Consensus Reports

Reported in EPA TSCA Inventory.

Phenethyl cinnamate Specification

The Benzylcarbinyl cinnamate with CAS registry number of 103-53-7 is also known as 2-Propenoic acid,3-phenyl-, 2-phenylethyl ester. The IUPAC name is 2-Phenylethyl 3-phenylprop-2-enoate. It belongs to product categories of Cinnamic acid. Its EINECS registry number is 203-120-3. In addition, the formula is C17H16O2 and the molecular weight is 252.33. This chemical is a white crystals or amorphous powder that soluble in hot ethanol and oil, insoluble in water. It should be sealed in ventilated, cool, and dry place. What's more, it is used as flavors and can be prepared by reaction of phenylethanol with methyl cinnamate. As a chemical, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzylcarbinyl cinnamate are: (1)ACD/LogP: 4.37; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.37; (4)ACD/LogD (pH 7.4): 4.37; (5)ACD/BCF (pH 5.5): 1231.5; (6)ACD/BCF (pH 7.4): 1231.5; (7)ACD/KOC (pH 5.5): 5671.94; (8)ACD/KOC (pH 7.4): 5671.94; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 6; (11)Index of Refraction: 1.598; (12)Molar Refractivity: 77.67 cm3; (13)Molar Volume: 227.6 cm3; (14)Surface Tension: 44.1 dyne/cm; (15)Density: 1.108 g/cm3; (16)Flash Point: 254.2 °C; (17)Enthalpy of Vaporization: 65.75 kJ/mol; (18)Boiling Point: 405.9 °C at 760 mmHg; (19)Vapour Pressure: 8.49E-07 mmHg at 25 °C.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. During using it, wear suitable protective clothing. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2
2. 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
3. InChIKey: MJQVZIANGRDJBT-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 4500mg/kg (4500mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 845, 1978.
mouse LD50 oral 4500mg/kg (4500mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 845, 1978.
rat LD50 oral 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 16, Pg. 845, 1978.

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