2-에틸헥실-2-시아노-3,3-디페닐아크릴산 염
2-에틸헥실-2-시아노-3,3-디페닐아크릴산염 · 옥토크릴렌 · UV-3039 · octocrilene · PARSOL 340 · 2-ETHYLHEXYL 2-CYANO-3,3-DIPHENYLACRYLATE · Octocrilen · Mr Lin
식별자 및 물리적 특성
| CAS No. | 6197-30-4 |
|---|---|
| 분자식 | C24H27NO2 |
| 평균 분자량 | 361.5 g/mol |
| 단동위원소 질량 | 361.2041791 g/mol |
| SMILES | CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1 |
| InChIKey | FMJSMJQBSVNSBF-UHFFFAOYSA-N |
| PubChem CID | 22571 |
| ChEMBL | CHEMBL1201147 |
| ChEBI | CHEBI:135526 |
| EC No. | 228-250-8 |
| DTXSID | DTXSID9025299 |
| 현지명 | 2-에틸헥실-2-시아노-3,3-디페닐아크릴산 염 |
화학 및 물리적 성질
| XLogP | 7.1 |
|---|---|
| 극성 표면적 | 50.1 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 10 |
| 무거운 원자 수 | 27 |
| 형식 전하 | 0 |
| 복잡도 | 510 |
| 물질 분류 | UV filter |
| 화장품 | Uv absorberUv filter |
| 향료 | Fragrance Ingredient (2-_Propenoic acid, 2-_cyano-_3,_3-_diphenyl-_, 2-_ethylhexyl ester) -> IFRA transparency List |
| 용해도 | Insoluble (NTP, 1992)클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| Human Drugs | FDA approved drugs -> Active ingredient |
| Food Contact Substances | FCS -> FDA Cumulative Estimated Daily Intake (CEDI)FCS -> FDA Inventory of Effective Food Contact Substance (FCS) Notifications |
| Physical Description | 2-ethylhexyl-2-cyano-3,3-diphenylacrylate is a yellow viscous liquid. Insoluble in water. (NTP, 1992) |
| Collision Cross Section | 193.47 Ų [M+H]+ [CCS Type: TWBuffer gas: N2Ionization: GC-APCI+] |
| 녹는점 | -10 °C (lit.) |
| 끓는 점 | 218 °C/1.5 mmHg (lit.) |
| 밀도 | 1.051 g/mL at 25 °C (lit.) |
| 증기압 | 0Pa at 25℃ |
| 굴절률 | n20/D 1.567(lit.) |
| 인화점 | >230 °F |
| 저장 조건 | 15-25°C |
| 물리적 상태 | Oil |
| 색상 | 무색~연황색 |
| 냄새 | Mild characteristic odor |
| Merck | 14,6756 |
| 화장품 원료 기능 | 광안정기자외선 흡수제자외선 필터 |
| 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 |
| InChIKey | FMJSMJQBSVNSBF-UHFFFAOYSA-N |
| SMILES | CCCCC(CC)COC(=O)\C(C#N)=C(/c1ccccc1)c2ccccc2 |
| LogP(분배 계수) | 6.1 at 23℃ |
| EPA | 2-Ethylhexyl 2-cyano-3,3-diphenylacrylate (6197-30-4) |
| Absorption | uv max: 303 nm |
화학적 성질
Clear yellow viscous liquid with mild characteristic odor, Miscible in methanol, n-butanol, ethyl acetate, mineral oil, hexane, toluene. Immiscible in water. Octocrylene is an effective oil soluble liquid UV‐B filter. It has excellent dissolving properties for crystalline UV filters.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.5% (16 of 645) of reports.WarningH410 (42.6%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P273, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 645 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Chemical: 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Propenoic acid, 2-cyano-3,3-diphenyl-, 2-ethylhexyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 09-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/14858Octocrylene: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 반응성 그룹 | Nitriles |
| Reactivity Alerts | Polymerizable |
| Reactivity Profile | 2-ETHYLHEXYL-2-CYANO-3,3-DIPHENYLACRYLATE is an acrylate ester derivative. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
| Air and Water Reactions | Insoluble in water. |
| Hazard Classes and Categories | Aquatic Chronic 1 (42.6%) |
| 소화 | This compound is not very flammable but any fire involving this compound may produce dangerous vapors. You should evacuate the area. All firefighters should wear full-body protective clothing and use self-contained breathing apparatuses. You should extinguish any fires involving this chemical with a dry chemical, carbon dioxide, foam, or halon extinguisher. (NTP, 1992) |
용도
개요
Octocrylene (OCT) is a viscous, clear, colorlesss oi introduced in commercial sunscreens and anti-ageing creams about 15 years ago. It is the 2-ethylhexyl ester of 2-cyano-3,3-diphenylacrylic acid, with the extended conjugation of the acid portion that absorbs UVB and short-wave UVA (ultraviolet) rays, with wavelengths from 280 to 320 nm, which promote tanning but also contribute to the onset of sunburn and skin cancer. It is used in various body care products, in concentrations up to 10%, to provide an adequate sun-protection factor or to protect the body care formulations themselves from UV radiation[1].
용도
Octocrylene is an ingredient used in sunscreens for its ability to absorb UV rays, protecting the skin from sun damage. It is chemically related to cinnamates. It can be used to boost SPF and improve water resistance in a given formulation. Octocrylene is photostable and can improve the photostability of other sunscreens. It is expensive and can present difficulties in formulation.
일반 설명
Yellow viscous liquid. Insoluble in water.