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| CAS No.: | 103-53-7 |
|---|---|
| Name: | Phenethyl cinnamate |
| Molecular Structure: | |
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| Formula: | C17H16O2 |
| Molecular Weight: | 252.313 |
| 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; |
| EINECS: | 203-120-3 |
| Density: | 1.108 g/cm3 |
| Melting Point: | 54-56 °C(lit.) |
| Boiling Point: | 405.9 °C at 760 mmHg |
| Flash Point: | 254.2 °C |
| Solubility: | Soluble in hot ethanol and oil, insoluble in water |
| Appearance: | White crystals or amorphous powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 26.30000 |
| LogP: | 3.48570 |
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Consensus Reports
Reported in EPA TSCA Inventory.
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. |