다이메틸시트라코네이트
Dimethyl citraconate
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기본 정보
- CAS
617-54-9- 표준 SMILES
COC(=O)/C=C(/C)C(=O)OC- InChIKey
WQEXBUQDXKPVHR-PLNGDYQASA-N- 분자식
- C7H10O4
- 평균 분자량
- 158.15 g/mol
- 단동위원소 질량
- 158.0579088
개요
structure given in first source; substrate for isopropylmalate isomerase
이름 및 식별자
- 우선 이름
- Dimethyl citraconate
- IUPAC
- dimethyl (Z)-2-methylbut-2-enedioate
- 현지명
- 다이메틸시트라코네이트
- 영어명
- Citraconic acid dimethyl ester
- 분자식
- C7H10O4
- 분자량
- 158.15
이름 및 동의어
617-54-9Dimethyl citraconateDimethylcitraconateCITRACONIC ACID, DIMETHYL ESTERMethylmaleic acid, dimethyl esterRefChem:920303Citraconic acid dimethyl esterDimethyl methyl maleate2-Butenedioic acid, 2-methyl-, dimethyl ester, (2Z)-Dimethyl 2-methylmaleatecis-2-Methyl-2-butenedioic acid, dimethyl esterdimethyl (Z)-2-methylbut-2-enedioate
이름 더 보기
다이메틸시트라코네이트구연산디메틸에스테르C05126dimethylmethylmaleateCitraconate de dimethyleDimethyl Citraconate >dimethyl 2-methylmaleatemethylmaleicacid,dimethylester
(2Z)-Dimethyl 2-methylmaleateDimethyl methylmaleate2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-NSC 43975BRN 1723489(Z)-2-methyl-2-butenedioic acid dimethyl ester4-02-00-02232 (Beilstein Handbook Reference)SCHEMBL774085
데이터베이스 식별자
- CAS
617-54-9- PubChem CID
- 5355715
- DTXSID
DTXSID00883471- Nikkaji
- J16.836J
물성
구조 계산 물성보충 중
- XLogP
- 0.6
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 193
실험 및 물리화학적 성질
SpringerMaterials PropertiesBoiling point
FragrancesFragrance substance (Dimethyl citraconate) -> IFRA amendment 40
물리화학적 성질
- 끓는 점
- 211 °C · 211 °C
- 밀도
- 1 · 1,11 g/cm3
- 굴절률
- 1.446 · 1.4460-1.4490
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 투명 무색
- LogP
- 0.849 · 0.849 (est)
- EPA
- 2 · 2-Butenedioic acid, 2-methyl-, dimethyl ester, (2Z)- (617-54-9)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
유해성 정보
Regulatory Information
Chemical: 2-Butenedioic acid, 2-methyl-, dimethyl ester, (Z)-
2-Butenedioic acid, 2-methyl-, dimethyl ester, (2Z)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
안전 데이터
- tsca
- TSCA listed
- rtecs
- GE6700000
- 독성
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1974).
- HS 번호
- 2917198090
- risk_code
- 36/37/38
- safety_code
- 26-36
화학 및 산업
용도 및 제조
IFRA Fragrance Standards
Dimethyl citraconate
2-Butenedioic acid, 2-methyl-, dimethyl ester, (2Z)-; Dimethyl methyl maleate; Methylmaleic acid, dimethyl ester
IFRA_STD_134.pdf
40
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Prohibition: This material should not be used as a fragrance ingredient
General Manufacturing Information2-Butenedioic acid, 2-methyl-, 1,4-dimethyl ester, (2Z)-: INACTIVE
응용 분야
출처Has apparently not been reported to occur in nature.
용도Dimethyl Citraconate is a useful synthetic intermediate. It has been used in the synthesis of natural products chaetomellic acid A anhydride and 1,7(Z)- nonadecadiene-2,3-dicarboxylic acid. It is also used to prepare acyclic alkanes by reduction using homogeneous catalysts or biocatalysts.
제조 방법
By the reaction of methanol with citraconic anhydride in the presence of a catalyst.
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