다이에틸세바케이트
다이에틸세바케이트 · ETHYL SEBACATE · FEMA 2376 · NSC 8911 · bisoflexdes · Bisoflex DES · diethylsebate · Diethylsebacat
식별자 및 물리적 특성
| CAS No. | 110-40-7 |
|---|---|
| 분자식 | C14H26O4 |
| 평균 분자량 | 258.35 g/mol |
| 단동위원소 질량 | 258.18310931 g/mol |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| PubChem CID | 8049 |
| ChEMBL | CHEMBL1884461 |
| ChEBI | CHEBI:172099 |
| EC No. | 203-764-5 |
| DTXSID | DTXSID0021915 |
| 현지명 | 다이에틸세바케이트 |
화학 및 물리적 성질
| XLogP | 3.5 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 13 |
| 무거운 원자 수 | 18 |
| 형식 전하 | 0 |
| 복잡도 | 202 |
| 물질 분류 | Other Classes -> Esters, Other |
| 화장품 | Cosmetic ingredients (Diethyl Sebacate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Diethyl sebacate) -> IFRA transparency List |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 0.960-0.9650.963 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 0.08 mg/mL at 20 °Cmiscible in alcohol, ether, other organic solvents, most fixed oilsinsoluble in water(in ethanol)<0.1g/L |
| 끓는 점 | 302.00 to 305.00 °C. @ 760.00 mm Hg302 °C312 °C (lit.) |
| 녹는점 | 5 °C1-2 °C (lit.) |
| 굴절률 | 1.434-1.440n20/D 1.436(lit.) |
| Physical Description | Colorless to yellowish liquid[Merck Index] Clear colorless liquid[Sigma-Aldrich MSDS]colourless to yellow liquid with faint but pleasant winey-fruity odour resembling that of quince and melon |
| 증기압 | 0.018Pa at 25℃ |
| FEMA | 2376 | DIETHYL SEBACATE |
| 인화점 | >230 °F |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색~담황색 |
| 냄새 | 순한 멜론 과일향이 나는 모과 와인 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 약간 용해됨 |
| Merck | 14,8415 |
| JECFA Number | 624 |
| BRN | 1790779 |
| 헨리 상수 | 2.7×100 mol/(m3Pa) at 25℃, Bartelt-Hunt et al. (2008) |
| 유전율 | 5.0(30℃) |
| 화장품 원료 기능 | 용제향기피부 컨디셔닝가소제피부 컨디셔닝 - 보습제 |
| InChI | 1S/C14H26O4/c1-3-17-13(15)11-9-7-5-6-8-10-12-14(16)18-4-2/h3-12H2,1-2H3 |
| InChIKey | ONKUXPIBXRRIDU-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCCCCCCCC(=O)OCC |
| LogP(분배 계수) | 4.64 at 20℃ |
| NIST | Decanedioic acid, diethyl ester(110-40-7) |
| EPA | Decanedioic acid, diethyl ester (110-40-7) |
화학적 성질
Diethyl sebacate is a clear colourless liquid or oily liquid. Solidifies in the cold, melts at 1.5° C. B.P. 306° C. (decomposition of the ester). Sp.Gr. 0.97. 0.15% soluble in water, soluble in alcohol and oils. Faint, but pleasant, winey-fruity odor, resembling that of Quince and Melon.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 2.6% (38 of 1462) of reports.H411 (94.8%): Toxic to aquatic life with long lasting effects [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 1462 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Decanedioic acid, diethyl esterREACH registered substance: Diethyl sebacate (EC: 203-764-5)Decanedioic acid, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| 기타 안전 정보 | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| 유해성 요약 | A mild skin irritantCauses somnolence in oral lethal-dose studies of rats[RTECS] Causes contact dermatitis. [ChemIDplus] Safe when used as a flavoring agent in food[JECFA] A skin irritant[Sigma-Aldrich MSDS] |
| EPA Safer Chemical | Chemical: Diethyl sebacate |
| Hazard Classes and Categories | Aquatic Chronic 2 (94.8%) |
| 유해 작용 | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| 독성 요약 | Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | VS1180000 |
| 독성 | LD50 orally in Rabbit: 14470 mg/kg |
| 관세 코드 | 29171390 |
| 위험 문구(R) | 38 |
| 위험 표시 | Xi |
용도
용도
Diethyl Sebacate is a flavoring agent that is a liquid, colorless to pale yellow in appearance with a slight odor. it is insoluble in water and miscible in alcohol, ether, and other organic solvents. it is obtained by chemical synthesis. it is also termed ethyl sebacate.
일반 설명
Diethyl sebacate is a volatile organic compoind used as a flavoring agent. It is reported to be found in longan honey porduced by Apis cerana.
제조 및 합성 방법
제조 방법
Diethyl sebacate is obtained by heating sebacic acid and ethanol in the presence of concentrated H2SO4 or other acid catalysts.