기본 정보
- 표준 SMILES
CCOC(=O)CCC(=O)OCC- InChIKey
DKMROQRQHGEIOW-UHFFFAOYSA-N- 분자식
- C8H14O4
- 평균 분자량
- 174.19 g/mol
- 단동위원소 질량
- 174.08920893
개요
Diethyl succinate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Diethyl Succinate
- IUPAC
- diethyl butanedioate
- 현지명
- 숙신산디에틸
- 영어명
- Diethyl succinate
- 분자식
- C8H14O4
- 분자량
- 174.19
이름 및 동의어
DIETHYL SUCCINATE123-25-1Diethyl butanedioateEthyl succinateButanedioic acid, diethyl esterSuccinic acid diethyl ester1,4-diethyl butanedioateSuccinic acid, diethyl esterButanedioic acid, 1,4-diethyl esterDiethylester kyseliny jantaroveFEMA No. 2377DTXSID2038732
이름 더 보기
디에틸숙신산염숙신산디에틸디에틸숙신산염다이에틸석시네이트CloriusBUTANEDIOIC ACID DIETHYL ESTERFEMA 2377Diethyl ester of butanedioic acid45993Diethyl succite
ELP55C13DRNSC-8875DTXCID0018732RefChem:571068204-612-07071-15-0DIETHYLSUCCINATEDiethyl ethanedicarboxylate
데이터베이스 식별자
- CAS
123-25-1- PubChem CID
- 31249
- DTXSID
DTXSID2038732- ChEMBL
CHEMBL369243- ChEBI
CHEBI:169507- UNII
- ELP55C13DR
- EC Number
- 204-612-0
- Nikkaji
- J21.267I
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 135
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Other Organic Compounds
Cosmetics
Cosmetic ingredients (Diethyl Succinate) -> CIR (Cosmetic Ingredient Review)
Emollient
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Diethyl succinate) -> IFRA transparency List
LogP
1.20
1.19
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.04 g/cm³
1.031-1.041
Flavoring AgentsEU Flavoring substances
Solubility
19.1 mg/mL at 25 °C
Solubility in water, g/100ml at 25 °C: 0.2
1 mL in 50 mL water; miscible in alcohol, ether, oils
(in ethanol)
Flash Point90 °C c.c.
Boiling Point
217.00 to 218.00 °C. @ 760.00 mm Hg
217 °C
216-218 °C
217.7 °C @760 [mm Hg]
Melting Point
-21 °C
-21 °C
-21 °C
물리화학적 성질
- 녹는점
- -20 °C · -20 °C (lit.)
- 끓는 점
- 218 °C · 218 °C (lit.)
- 밀도
- 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
- 증기 밀도
- 6 · 6 (vs air)
- 증기압
- 1.33 hPa · 1.33 hPa (55 °C)
- FEMA
- 2377 · 2377 | DIETHYL SUCCINATE
- 굴절률
- 20 · n20/D 1.42(lit.)
- 인화점
- 195 °F · 195 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2 g/L · 2.00g/L
- 물리적 상태
- 액체
- 색상
- 무색~황색으로 투명함
- 냄새
- 100 %에서 · 100.00%에서. 순한 과일향으로 조리된 사과 일랑
- 냄새 유형
- 과일 같은
- 생물학적 소스
- synthetic
- 수용성
- 물에 약간 용해됩니다.
- Merck
- 14 · 14,8869
- JECFA Number
- 617 · 617
- BRN
- 907645 · 907645
- Henry's Law Constant
- 1.9 · 1.9×101 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 6.6 · 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
- 1.4 at · 1.4 at 40℃
- NIST
- Diethyl succinate(123-25-1)
- EPA
- 1 · 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
GHS Classification
This chemical does not meet GHS hazard criteria for 99.5% (405 of 407) of all reports.
Not Classified
Aggregated GHS information provided per 407 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanedioic acid, diethyl ester
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 19-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/27981
Diethyl succinate: Does not have an individual approval but may be used under an appropriate group standard
Fire HazardsCombustible.
Hazards SummaryA 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 ChemicalChemical: Diethyl succinate
Chemical DangersOn combustion, forms toxic gases.
Hazard Classes and CategoriesNot Classified
안전 및 보호
Fire FightingUse dry powder, foam, carbon dioxide.
First Aid Measures
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.
Spillage Disposal
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 PreventionWear safety spectacles.
Fire PreventionNO open flames.
Inhalation RiskNo 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 PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is mildly irritating to the eyes.
Protective Action Criteria (PAC)
26 [mg/m3]
280 [mg/m3]
1700 [mg/m3]
독성 정보
Toxicity SummarySafe 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 SymptomsRedness.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- WM7400000
- 독성
- LD50 orally in Rabbit: 8530 mg/kg LD50 dermal Rat > 5000 mg/kg
- HS 번호
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36-24/25-22-S24/25
- 기존화학 물질
- KE-03762
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Uses
CIR ingredient: Diethyl Succinate
Permitted for use as an inert ingredient in non-food pesticide products; [EPA] Used as flavoring agent or adjuvant; [FDA]
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanedioic acid, 1,4-diethyl ester: ACTIVE
응용 분야
출처Reported 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.
용도Diethyl 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.
용도Diethyl Succinate is a diester molecule present naturally in plant and animal tissues. Used commonly in fragrances and food flavourings.
일반 설명Diethyl 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 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.
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상류 원료
하류 제품
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