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디히드로사프롤
다이하이드로사프롤 · 디히드로사프롤 · DIHYDROSAFROLE · NSC 33707 · NSC 27867 · AKOS 208-12 · DIHYDROSAFROL · Dihydroisosafrole
식별자 및 물리적 특성
| CAS No. | 94-58-6 |
|---|---|
| 분자식 | C10H12O2 |
| 평균 분자량 | 164.2 g/mol |
| 단동위원소 질량 | 164.08372962 g/mol |
| SMILES | CCCc1ccc2c(c1)OCO2 |
| InChIKey | MYEIDJPOUKASEC-UHFFFAOYSA-N |
| PubChem CID | 7197 |
| ChEBI | CHEBI:82319 |
| EC No. | 202-344-9 |
| DTXSID | DTXSID7020475 |
| 현지명 | 디히드로사프롤 |
화학 및 물리적 성질
| XLogP | 3.2 |
|---|---|
| 극성 표면적 | 18.5 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 2 |
| 회전 가능 결합 수 | 2 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 147 |
| 물질 분류 | Biological Agents -> Plant ToxinsCarcinogens |
| 화장품 | Cosmetics ingredient -> Fragrance |
| 냄새 | Odor reminiscent of sassafrasat 10.00 % in dipropylene glycol. spicy sassafrass |
| 밀도 | 1.065 at 25 °C/25 °C1.0326 (rough estimate) |
| Color/Form | Oily liquidColorless liquidColorless to yellowish liquid |
| 용해도 | Miscible with ethanol, ether, acetic acid, benzeneSomewhat soluble in alcoholSoluble in carbon tetrachloride클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨) |
| 끓는 점 | 228 °C251.67°C (rough estimate) |
| 증기압 | 0.05 [mmHg] |
| 굴절률 | Inedx of refraction: 1.5187 at 25 °C/D1.5320 (estimate) |
| Physical Description | Dihydrosafrole is an oily liquid.Colorless oily liquid[HSDB] Colorless to yellow liquid[MSDSonline] |
| 물리적 상태 | 기름 |
| 색상 | 무색~갈색 |
| 향취 유형 | 매운 |
| 헨리 상수 | 8.2×10-1 mol/(m3Pa) at 25℃, HSDB (2015) |
| LogP(분배 계수) | 3.587 (est) |
| EPA | Dihydrosafrole (94-58-6) |
화학적 성질
Light Yellow Oil
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 63.4% (92 of 145) of all reports.WarningH351 (26.9%): Suspected of causing cancer [Warning Carcinogenicity]P203, P280, P318, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 145 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: 1,3-Benzodioxole, 5-propyl-Hazard Traits - Carcinogenicity1,3-Benzodioxole, 5-propyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,3-Benzodioxole, 5-propyl- 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: 08-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/127711,3-Benzodioxole, 5-propyl-: Does not have an individual approval but may be used under an appropriate group standardThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.) |
| 기타 안전 정보 | IMAP assessments - 1,3-Benzodioxole, 5-propyl-: Environment tier I assessment |
| 운송 라벨(DOT) | Class 9 |
| 화재 위험 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 건강 유해성 | Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]: |
| 유해성 요약 | Emergency treatment: Sassafras oilSafrole is the toxic agent in sassafras oilSafrole is classified as 2B (possible human carcinogen) by IARCSafrole is metabolized in the body to 1'-hydroxysafroleIngestion of 5 ml of sassafras oil can cause severe symptoms (tachycardia, hypotension, and respiratory paralysis) or deathLarge doses may damage the liverDrinking 10 cups of sassafras tea caused sweating in one adult subject[HSDB] Sassafras is an abortifacient and narcotic[Olson, p. 389] Used as a stimulant, antispasmodic, and purifier, sassafras has potential hepatotoxic and carcinogenic effects |
용도
출처
Has apparently not been reported to occur in nature.
용도
Safrole derivative. Carcinogenic.
일반 설명
Oily liquid.
제조 및 합성 방법
제조 방법
By catalytic hydrogenation of safrole (Arctander, 1969).