Basic information
- Name:
2-Propenoic acid,2-cyano-3,3-diphenyl-, 2-ethylhexyl ester
- Superlist Name:
- Octocrilene
- CAS No.:
6197-30-4
- Molecular Structure:
- Formula:
- C24H27NO2
- Molecular Weight:
- 361.48
- Deleted CAS:
- 80135-31-5
- Synonyms:
- Acrylicacid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester (7CI,8CI);2-Cyano-3,3-diphenylacrylic acid 2-ethylhexyl ester;2-Ethylhexyl 2-cyano-3,3-diphenylacrylate;2-Ethylhexyl a-cyano-b,b'-diphenylacrylate;2-Ethylhexyl a-cyano-b-phenylcinnamate;CA 1 (light stabilizer);Escalol597;Eusolex OCR;Neo Heliopan 303;Parsol 340;Sanduvor 3039;Uvinul 3039;Uvinul N 539SG;Viosorb 930;
- EINECS:
- 228-250-8
- Density:
- 1.055 g/cm3
- Melting Point:
- -10 °C
- Boiling Point:
- 478.5 °C at 760 mmHg
- Flash Point:
- 239.5 °C
- Solubility:
- Insoluble in water
- Appearance:
- Yellow viscous liquid
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Specification
The IUPAC name of Octocrilene is 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate. With the CAS registry number 6197-30-4, it is also named as 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester. The product's categories are cosmetic raw material; UV-Absorber; Stabilizers; Polymer Additives; Polymer Science. It is clear and colorless viscous liquid which is probably combustible. And it is an ester formed by the condensation of a diphenylcyanoacrylate with 2-ethylhexanol. When heated to decomposition it emits toxic vapors of NOx. Additionally, this chemical should be sealed in the container and stored in the cool and dry place.
The other characteristics of Octocrilene can be summarized as: (1)ACD/LogP: 7.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.53; (4)ACD/LogD (pH 7.4): 7.53; (5)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 10 ; (8)Index of Refraction: 1.545; (9)Molar Refractivity: 108.36 cm3; (10)Molar Volume: 342.4 cm3; (11)Polarizability: 42.96×10-24 cm3; (12)Surface Tension: 41.5 dyne/cm; (13)Enthalpy of Vaporization: 74.26 kJ/mol; (14)Boiling Point: 478.5 °C at 760 mmHg; (15)Vapour Pressure: 2.56E-09 mmHg at 25°C; (16)Rotatable Bond Count: 10; (17)Exact Mass: 361.204179; (18)MonoIsotopic Mass: 361.204179; (19)Topological Polar Surface Area: 50.1; (20)Heavy Atom Count: 27; (21)Complexity: 510.
Uses of Octocrilene: It is used as ultraviolet absorber in plastics, paints and dyes. And it is also used as an ingredient in sunscreens and cosmetics that is protecting the skin from direct DNA damage. In additin, this chemical can penetrate into the skin where it acts as a photosensitizer.
People can use the following data to convert to the molecule structure.
1. SMILES:N#C/C(C(=O)OCC(CC)CCCC)=C(/c1ccccc1)c2ccccc2
2. InChI:InChI=1/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | > 5gm/kg (5000mg/kg) | National Technical Information Service. Vol. OTS0556792, |