숙신산디에틸
디에틸숙신산염 · 숙신산디에틸 · 다이에틸석시네이트 · diethyl butanedioate · Clorius · ETHYL SUCCINATE · BUTANEDIOIC ACID DIETHYL ESTER · SUCCINIC ACID DIETHYL ESTER
식별자 및 물리적 특성
| CAS No. | 123-25-1 |
|---|---|
| 분자식 | C8H14O4 |
| 평균 분자량 | 174.19 g/mol |
| 단동위원소 질량 | 174.08920893 g/mol |
| SMILES | CCOC(=O)CCC(=O)OCC |
| InChIKey | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| PubChem CID | 31249 |
| ChEMBL | CHEMBL369243 |
| ChEBI | CHEBI:169507 |
| EC No. | 204-612-0 |
| DTXSID | DTXSID2038732 |
| 현지명 | 숙신산디에틸 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 52.6 |
| 수소 결합 공여자 수 | 0 |
| 수소 결합 수용자 수 | 4 |
| 회전 가능 결합 수 | 7 |
| 무거운 원자 수 | 12 |
| 형식 전하 | 0 |
| 복잡도 | 135 |
| 물질 분류 | Other Classes -> Other Organic Compounds |
| 화장품 | Cosmetic ingredients (Diethyl Succinate) -> CIR (Cosmetic Ingredient Review)Emollient |
| SpringerMaterials Properties | Boiling point |
| 향료 | Fragrance Ingredient (Diethyl succinate) -> IFRA transparency List |
| LogP(분배 계수) | 1.201.19 |
| 식품 첨가물 | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| 밀도 | 1.04 g/cm³1.031-1.0411.047 g/mL at 25 °C (lit.) |
| 향미제 | EU Flavoring substances |
| 용해도 | 19.1 mg/mL at 25 °CSolubility in water, g/100ml at 25 °C: 0.21 mL in 50 mL watermiscible in alcohol, ether, oils(in ethanol)2.00g/L |
| 인화점 | 90 °C c.c.195 °F |
| 끓는 점 | 217.00 to 218.00 °C. @ 760.00 mm Hg217 °C216-218 °C217.7 °C @760 [mm Hg]218 °C (lit.) |
| 녹는점 | -21 °C-20 °C (lit.) |
| 증기 밀도 | 6 (vs air) |
| 증기압 | 1.33 hPa (55 °C) |
| FEMA | 2377 | DIETHYL SUCCINATE |
| 굴절률 | n20/D 1.42(lit.) |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| 색상 | 무색~황색으로 투명함 |
| 냄새 | 100.00%에서. 순한 과일향으로 조리된 사과 일랑 |
| 향취 유형 | 과일 같은 |
| 생물학적 소스 | synthetic |
| 용해도 | 물에 약간 용해됩니다. |
| Merck | 14,8869 |
| JECFA Number | 617 |
| BRN | 907645 |
| 헨리 상수 | 1.9×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| 유전율 | 6.6(30℃) |
| 화장품 원료 기능 | 향기용제피부 컨디셔닝 - 보습제가소제 |
| InChI | 1S/C8H14O4/c1-3-11-7(9)5-6-8(10)12-4-2/h3-6H2,1-2H3 |
| InChIKey | DKMROQRQHGEIOW-UHFFFAOYSA-N |
| SMILES | CCOC(=O)CCC(=O)OCC |
| LogP(분배 계수) | 1.4 at 40℃ |
| NIST | Diethyl succinate(123-25-1) |
| EPA | Butanedioic acid, 1,4-diethyl ester (123-25-1) |
화학적 성질
Diethyl succinate is the diethyl ester of succinate. It is a colorless liquid with a faint, pleasant odor. miscible with ethanol and ether, soluble in acetone, insoluble in water.
안전 및 규제
| GHS 분류 | This chemical does not meet GHS hazard criteria for 99.5% (405 of 407) of all reports.Not ClassifiedAggregated GHS information provided per 407 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| 규제 정보 | Chemical: Butanedioic acid, diethyl esterRegulation (EC) No 1831/2003 (amended)Status: Active Update: 19-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27981Diethyl succinate: Does not have an individual approval but may be used under an appropriate group standard |
| 화재 위험 | Combustible. |
| 유해성 요약 | A mild skin and eye irritant[RTECS] Carboxylesterase substrate. [ChemIDplus] A mild eye irritant[ICSC] Safe when used as a flavoring agent in food[JECFA] A mild irritant[Sigma-Aldrich MSDS] |
| EPA Safer Chemical | Chemical: Diethyl succinate |
| Chemical Dangers | On combustion, forms toxic gases. |
| Hazard Classes and Categories | Not Classified |
| 소화 | Use dry powder, foam, carbon dioxide. |
| 응급 조치 | Fresh air, rest.Rinse and then wash skin with water and soap.First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.Rinse mouth. |
| 누출 처리 | Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Cover the spilled material with inert absorbent. |
| Eye Prevention | Wear safety spectacles. |
| Fire Prevention | NO open flames. |
| Inhalation Risk | No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C. |
| Skin Prevention | Protective gloves. |
| Ingestion Prevention | Do not eat, drink, or smoke during work. |
| Inhalation Prevention | Use ventilation. |
| Effects of Short Term Exposure | The substance is mildly irritating to the eyes. |
| Protective Action Criteria (PAC) | 26 [mg/m3]280 [mg/m3]1700 [mg/m3] |
| 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 |
| Signs and Symptoms | Redness. |
| 수질 위해 등급(WGK) | 2 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | WM7400000 |
| 독성 | LD50 orally in Rabbit: 8530 mg/kg LD50 dermal Rat > 5000 mg/kg |
| 관세 코드 | 29171990 |
| 위험 문구(R) | 36/37/38 |
| 위험 표시 | Xi |
| 안전 문구(S) | 26-36-24/25-22-S24/25 |
| 기존화학 물질 | KE-03762 |
| 저장 분류 | 10 - Combustible liquids |
용도
출처
Reported found in apple, raspberry, cognac, rum, whiskey, cider, sherry, plum brandy, apple brandy, grape brandy, cherry brandy, cocoa, arrack and red, white, port, strawberry and sparkling wines.
용도
Diethyl succinate can be used as solvent; food flavoring agent; organic synthesis intermediate; gas chromatography stationary solution (maximum use temperature 60°C, solvent is ether). Alkyl succinates have been used as ashless dispersants and detergent additives for lubricating oils.
용도
Diethyl Succinate is a diester molecule present naturally in plant and animal tissues. Used commonly in fragrances and food flavourings.
일반 설명
Diethyl succinate(DES) is a diethyl ester with succinate molecules. It has two ester groups and is majorly used in fragrances. It produced by the esterification of succinic acid with ethanol.
제조 및 합성 방법
제조 방법
Diethyl succinate is synthesized by esterification of succinic acid and ethanol; by direct esterification of the acid in the presence of concentrated H2SO4 in benzene solution.