Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
옥톡시놀-1
옥톡시놀-1 · 4-tert-Octylphenol Monoethoxylate · NSC 5259 · OCTOXYNOL-5 · OCTOXYNOL-3 · 4-tert-Octylphenol EO · 2-(4-tert-Octylphenoxy)ethanol · 4-tert-Octylphenyl (2-Hydroxyethyl)ether
식별자 및 물리적 특성
| CAS No. | 2315-67-5 |
|---|---|
| 분자식 | C16H26O2 |
| 평균 분자량 | 250.38 g/mol |
| SMILES | CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 |
| InChIKey | JYCQQPHGFMYQCF-UHFFFAOYSA-N |
| PubChem CID | 5590 |
| ChEMBL | CHEMBL39763 |
| ChEBI | CHEBI:9750 |
| EC No. | 264-520-1 |
| DTXSID | DTXSID1058680 |
| 현지명 | 옥톡시놀-1 |
화학 및 물리적 성질
| XLogP | 4.6 |
|---|---|
| 극성 표면적 | 29.5 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 6 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 232 |
| 물질 분류 | Waste-water effluent contaminant |
| 화장품 | Cosmetic ingredients (Octoxynol-1) -> CIR (Cosmetic Ingredient Review)EmulsifyingSurfactant |
| Surfactants | Surfactant |
| 식품 첨가물 | Use unspecified -> FDA Substance added to food |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Food Contact Substances | FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR |
| 끓는 점 | 351.2±25.0 °C(Predicted) |
| 밀도 | 0.980-0.990 g/cm3(Temp: 25 °C) |
| 인화점 | -17℃ |
| 저장 조건 | -20°C |
| 용해도 | 클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | 14.29±0.10(Predicted) |
| 색상 | 황백색에서 담황색 오일 |
| BRN | 2114647 |
| 주요 응용 | 환경 |
| 화장품 원료 기능 | 계면활성제 - 유화제계면활성제 - 세정 |
| InChI | 1S/C16H26O2/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17/h6-9,17H,10-12H2,1-5H3 |
| InChIKey | JYCQQPHGFMYQCF-UHFFFAOYSA-N |
| SMILES | CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1 |
| LogP(분배 계수) | 4.992 (est) |
| EPA | 2-[4-(1,1,3,3-Tetramethylbutyl)phenoxy]ethanol (2315-67-5) |
화학적 성질
Pale Yellow Oil
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Hazard Traits - Endocrine Toxicity |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| 독성 요약 | The Panel also concluded that Octoxynols -1, ... is safe as used in rinse-off cosmetic products and safe at concentrations of 5% in leave-on cosmetic products.Safe for use in cosmetics, with qualifications |
| USGS Health-Based Screening Levels for Evaluating Water-Quality | 4-tert-Octylphenol monoethoxylateWaste-water effluent contaminant600Applies to alkylphenol ethoxylates and their metabolitesthis compound is an alkylphenol ethoxylateSmith, C.D. and Nowell, L.H., 2024. Health-Based Screening Levels for evaluating water-quality data (3rd ed.). DOI:10.5066/F71C1TWP |
| 수질 위해 등급(WGK) | 1 |
| 운송 번호(UN) | UN1090 - class 3 - PG 2 - Acetone, solution |
| 위험 문구(R) | 11-36-52/53-66-67 |
| 위험 표시 | F,Xi |
| 안전 문구(S) | 16-26-61-9 |
| 위험 등급 | Eye Irrit. 2Flam. Liq. 2STOT SE 3 |
| 저장 분류 | 3 - Flammable liquids |
용도
용도
OCTOXYNOL-3 is a common enironmental pollutant showing weak estrogenic effects. It has been shown to cause harm to the male reproductive system of vertebrates in particular among aquatic species where gonadal intersex , altered sex ratios, and reduced gonad size has been observed.