Octocrilene CAS#: 6197-30-4; ChemWhat Code: 50503
Identification
| Product Name | Octocrilene |
| IUPAC Name | 2-ethylhexyl 2-cyano-3,3-diphenylprop-2-enoate |
| Molecular Structure |  |
| CAS Registry Number | 6197-30-4 |
| EINECS Number | 228-250-8 |
| MDL Number | MFCD00059260 |
| Beilstein Registry Number | No data available |
| Synonyms | octocrylene2-ethylhexyl 2-cyano-3,3-diphenylacrylate2-ethylhexyl 2-cyano-3,3-diphenyl-2-propenoate2-cyano-3,3-diphenyl-2-propenoic acid 2-ethylhexyl ester2-cyano-3,3-diphenylacrylic acid 2-ethylhexyl ester |
| Molecular Formula | C24H27NO2 |
| Molecular Weight | 361.485 |
| InChI | InChI=1S/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 |
| InChI Key | FMJSMJQBSVNSBF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 |
| Patent Information | ||
| Patent ID | Title | Publication Date |
| TW2024/42639 | HYDROXYPHENYLTRIAZINE CO-STABILIZERS FOR STABILIZED POLYESTERS | 2024 |
| CN115353462 | Preparation method of cyano olefine acid ester | 2022 |
| US6338855 | Cleansing articles for skin and/or hair which also deposit skin care actives | 2002 |
Physical Data
| Appearance | Clear yellow viscous liquid |
| Solubility | Chloroform (slightly soluble), methanol (slightly soluble) |
| Flash Point | 230 °F |
| Refractive index | n20/D 1.567(lit.) |
| Sensitivity | No data available |
| Boiling Point, °C | Pressure (Boiling Point), Torr |
| 218 | |
| 210 | 0.750075 |
Spectra
| Description (NMR Spectroscopy) | Nucleus (NMR Spectroscopy) | Solvents (NMR Spectroscopy) | Temperature (NMR Spectroscopy), °C | Frequency (NMR Spectroscopy), MHz |
| Chemical shifts, Spectrum | 1H | |||
| Chemical shifts | 13C | chloroform-d1 | 25 | 75 |
| Chemical shifts | 1H | chloroform-d1 | 25 | 400 |
| Description (Mass Spectrometry) |
| gas chromatography mass spectrometry (GCMS), spectrum |
| high resolution mass spectrometry (HRMS), tandem mass spectrometry, liquid chromatography mass spectrometry (LCMS), spectrum |
| high resolution mass spectrometry (HRMS), time-of-flight mass spectra (TOFMS), spectrum |
| time-of-flight mass spectra (TOFMS), spectrum |
| IT (ion trap), APCI (atmospheric pressure chemical ionization), fragmentation pattern, spectrum |
| Description (UV/VIS Spectroscopy) | Solvent (UV/VIS Spectroscopy) | Absorption Maxima (UV/VIS), nm | Ext./Abs. Coefficient, l·mol-1cm-1 |
| ethanol | |||
| chloroform | 306 | 14330 | |
| Spectrum | chloroform | 306 | |
| Spectrum | water |
Route of Synthesis (ROS)
| Conditions | Yield |
| With (2-aminomethylpyridine); bromopentacarbonylmanganese(I); potassium tert-butylate; hydrogen In 1,4-dioxane at 120℃; under 22502.3 Torr; for 12h; Autoclave; chemoselective reaction; | 73% |
| With hydrogen; palladium on activated carbon In tetrahydrofuran at 20℃; | |
| With Cyclohexanethiol; 4CzIPN; sodium formate In dimethyl sulfoxide at 20℃; Inert atmosphere; Schlenk technique; Irradiation; Sealed tube; | 98% |
Safety and Hazards
| Pictogram(s) |  |
| Signal | Warning |
| GHS Hazard Statements | H410 (42.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H413 (51.2%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard] Information may vary between notifications depending on impurities, additives, and other factors. |
| Precautionary Statement Codes | P273, P391, and P501 (The corresponding statement to each P-code can be found at the GHS Classification page.) |
Other Data
| Transportation | NONH for all modes of transport |
| Under the room temperature and away from light | |
| HS Code | No data available |
| Storage | Under the room temperature and away from light |
| Shelf Life | 2 years |
| Market Price | USD |
| Druglikeness | |
| Lipinski rules component | |
| Molecular Weight | 361.484 |
| logP | 7.083 |
| HBA | 3 |
| HBD | 0 |
| Matching Lipinski Rules | 3 |
| Veber rules component | |
| Polar Surface Area (PSA) | 50.09 |
| Rotatable Bond (RotB) | 10 |
| Matching Veber Rules | 2 |
| Use Pattern |
| Octocrylene (CAS 6197-30-4) is primarily used as a UV filter and photostabilizer in sunscreens, skincare, and cosmetic products. |
| conditioning or caring for keratin materials in combination with at least one oil and a surfactant combination at least one nonionic surfactant and at least one ionic surfactant |
| Cosmetics/dental/toilet |
| protecting keratinous surface from UV radiation |
| an ogranic UV filter in a cosmetic composition |
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Approved Manufacturers | |
| Caming Pharmaceutical Ltd | http://www.caming.com/ |
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Other Suppliers | |
| Watson International Limited | Visit Watson Official Website |
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