기본 정보
- CAS
2459-05-4- 표준 SMILES
CCOC(=O)/C=C\C(=O)O- InChIKey
XLYMOEINVGRTEX-ARJAWSKDSA-N- 분자식
- C6H8O4
- 평균 분자량
- 144.12 g/mol
- 단동위원소 질량
- 144.04225874
개요
Ethyl hydrogen fumarate is a fatty acid ester.
이름 및 식별자
- 우선 이름
- Monoethyl maleate
- IUPAC
- (Z)-4-ethoxy-4-oxobut-2-enoic acid
- 영어명
- Monoethyl fumarate
- 분자식
- C6H8O4
- 분자량
- 144.13
이름 및 동의어
Monoethyl maleate3990-03-2(Z)-4-ethoxy-4-oxobut-2-enoic acidAK5N1DQX7Umaleic acid, ethyl esterNSC-11206NSC-525207DTXSID60892145RefChem:138984DTXCID80991907223-635-7Ethyl maleate
이름 더 보기
ETHYL HYDROGEN FUMARATEFUMARIC ACID MONOETHYL ESTERAKOS BBB/201EthylfumaratETHYL FUMARATEMonoethyl FuMerateMONOETHYL FUMARATEmonoethyl furmarateETHYL ACID FUMARATERARECHEM AL BE 1505
Maleic Acid Monoethyl EsterEthyl hydrogen maleateMaleic acid, monoethyl ester2-Butenedioic acid (Z)-, monoethyl esterMFCD00063175(2Z)-4-ethoxy-4-oxobut-2-enoic acid2-Butenedioic acid (Z), monoethyl ester2-Butenedioic acid (2Z)-, 1-ethyl ester
데이터베이스 식별자
- CAS
2459-05-4、3990-03-2- PubChem CID
- 5354457
- DTXSID
DTXSID60892145- ChEBI
CHEBI:165633- UNII
- AK5N1DQX7U
- EC Number
- 223-635-7
- Nikkaji
- J114.854K
물성
구조 계산 물성
- XLogP
- 0.2
- 극성 표면적
- 63.6 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 159
실험 및 물리화학적 성질
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
Melting Point66 - 68 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Physical DescriptionSolid
물리화학적 성질
- 녹는점
- 66 · 66-68 °C (lit.)
- 끓는 점
- 147 °C/16 · 147 °C/16 mmHg (lit.)
- 밀도
- 1.1109 · 1.1109
- 굴절률
- 1.45 · 1.4500 (estimate)
- 저장 조건
- Refrigerator
- 용해도
- 클로로포름(약간 용해됨), DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 산도 계수 (pKa)
- 3.45 · 3.45±0.10(Predicted)
- 물리적 상태
- 결정성 분말
- 색상
- 거의 흰색~베이지색
- 수용성
- 물에 용해됩니다.
- BRN
- 1723588 · 1723588
- Dielectric constant
- 6.5 · 6.5(23.0℃)
안전 및 규제
GHS 분류
GHS Classification
Danger
H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 10 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
유해성 정보
Regulatory Information
Chemical: 2-Butenedioic acid, (Z)-, monoethyl ester
2-Butenedioic acid (2Z)-, monoethyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Other Safety InformationEvaluation - Maleic acid esters (short chain)
Hazard Classes and CategoriesAcute Tox. 4 (80%)
안전 데이터
- wgk
- 1
- HS 번호
- 29171900
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 위험 등급
- IRRITANT
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
- 스토리지 클래스
- 11 - Combustible Solids
화학 및 산업
약리 정보
Cellular LocationsCytoplasm
용도 및 제조
General Manufacturing Information2-Butenedioic acid (2Z)-, 1-ethyl ester: ACTIVE
응용 분야
용도Monoethyl fumarate is the monoethyl ester form of fumaric acid. Monoethyl fumarate is a kind of effective preservative and polymerization agent for macromolecular material.Monoethyl fumarate (fumaric acid monoethyl ester, monoethyl fumarate) was used in the preparation of photo-crosslinkable macromers. It was also used to synthesize Ugi/intramolecular Diels-Alder (IMDA) cycloaddition products.
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