기본 정보
- 표준 SMILES
CCOC(=O)CC(O)C(=O)OCC- InChIKey
VKNUORWMCINMRB-UHFFFAOYSA-N- 분자식
- C8H14O5
- 평균 분자량
- 190.19 g/mol
- 단동위원소 질량
- 190.08412355
개요
Diethyl malate is a malate ester obtained by the formal condensation of the two carboxy groups of malic acid with two molecules of ethanol respectively. It has a role as a metabolite.
이름 및 식별자
- 우선 이름
- Diethyl malate
- IUPAC
- diethyl 2-hydroxybutanedioate
- 영어명
- DL-Malic acid diethyl ester
- 분자식
- C8H14O5
- 분자량
- 190.19
이름 및 동의어
DIETHYL MALATE7554-12-3diethyl 2-hydroxybutanedioateEthyl malatediethyl hydroxysuccinateButanedioic acid, hydroxy-, diethyl ester59W97T99HIFEMA No. 2374Butanedioic acid, 2-hydroxy-, 1,4-diethyl esterDTXSID7048081DL-ETHYL MALATECHEBI:87368
이름 더 보기
FEMA 2374ETHYL-DL-MALATEEinecs 210-930-0Diethyl (1)-malateDIETHYL MALATE 97+%DL-Malic acid diethyl esterDiethyl DL-Malate, 99% (GC)DL-APPLE ACID DIETHYL ESTERDL-MALIC ACID DIETHYL ESTER USP/EP/BP
RefChem:920157DTXCID8028052210-930-0231-444-5Diethyl 2-hydroxysuccinateDiethyl dl-malateDIETHYLMALATE626-11-9
데이터베이스 식별자
- CAS
626-11-9、7554-12-3、7554-28-1- PubChem CID
- 24197
- DTXSID
DTXSID7048081- ChEMBL
CHEMBL3305989- ChEBI
CHEBI:87368- UNII
- 59W97T99HI
- EC Number
- 210-930-0、231-444-5
- Nikkaji
- J44.123F
물성
구조 계산 물성
- XLogP
- 0.1
- 극성 표면적
- 72.8 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 5
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 177
실험 및 물리화학적 성질
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.120-1.128
Flavoring AgentsEU Flavoring substances
Solubility
soluble in water; miscible in alcohol and oil
(in ethanol)
Boiling Point254 °C; 91-92 °C (1 mm Hg)
Refractive Index1.436-1.446
Physical Descriptioncolourless liquid; mild, winey-fruity odour with pleasant herbaceous undertone
물리화학적 성질
- 끓는 점
- 122 · 122-124 °C12 mm Hg(lit.)
- 밀도
- 1.128 g/mL · 1.128 g/mL at 25 °C(lit.)
- FEMA
- 2374 · 2374 | DIETHYL MALATE
- 인화점
- 185 °F · 185 °F
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(적게), 에틸아세테이트(약간)에 용해됨
- 물리적 상태
- 기름
- 색상
- 무색
- 냄새
- 와인 과일 사과 껍질
- 냄새 유형
- 과일 같은
- Dielectric constant
- 9.5 · 9.5(20℃)
- LogP
- 0.23 · 0.23
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Butanedioic acid, hydroxy-, diethyl ester
Butanedioic acid, hydroxy-, diethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
안전 데이터
- wgk
- 3
- safety_code
- 23-24/25
- 기존화학 물질
- KE-10487
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanedioic acid, 2-hydroxy-, 1,4-diethyl ester: ACTIVE
공급사50 곳
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