메틸말론산디에틸에스테르
Diethyl methylmalonate
기본 정보
- CAS
609-08-5- 표준 SMILES
CCOC(=O)C(C)C(=O)OCC- InChIKey
UPQZOUHVTJNGFK-UHFFFAOYSA-N- 분자식
- C8H14O4
- 평균 분자량
- 174.19 g/mol
- 단동위원소 질량
- 174.08920892
이름 및 식별자
- 우선 이름
- Diethyl methylmalonate
- IUPAC
- diethyl 2-methylpropanedioate
- 현지명
- 메틸말론산디에틸에스테르
- 영어명
- Diethyl methylmalonate
- 분자식
- C8H14O4
- 분자량
- 174.19
이름 및 동의어
DIETHYL METHYLMALONATE609-08-5Diethyl 2-methylmalonateMethylmalonic acid diethyl esterPropanedioic acid, methyl-, diethyl esterdiethyl methylpropanedioateEthyl methylmalonateMalonic acid, methyl-, diethyl esterPropanedioic acid, 2-methyl-, 1,3-diethyl ester2-Methylmalonic acid diethyl esterdiethyl alpha-methylmalonateEthyl methylmalonate (VAN)
이름 더 보기
다이에틸메틸말론에이트메틸말론산디에틸에스테르다이에틸 메틸말론에이트DIETHYL 2-METHYLPROPANEDIOATERARECHEM AL BI 0301DiethylisosuccinateDiethyl methylmaloteDiethyl methylmalonaDiethyl MethyMalonatedlethylmethylmalonate
7KD9S8CQN2NSC 8700NSC-8700EINECS 210-175-7DTXSID0060565DIETHYL .ALPHA.-METHYLMALONATEDiethyl 2methylmalonateRefChem:587247
데이터베이스 식별자
- CAS
609-08-5- PubChem CID
- 11857
- DTXSID
DTXSID0060565- UNII
- 7KD9S8CQN2
- EC Number
- 210-175-7
- Nikkaji
- J43.453A
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 146
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
Physical DescriptionClear colorless liquid; [Acros Organics MSDS]
물리화학적 성질
- 끓는 점
- 198 · 198-199 °C (lit.) 78-80 °C/10 mmHg
- 밀도
- 1.022 g/mL · 1.022 g/mL at 20 °C (lit.)
- 굴절률
- 20 · n20/D 1.413(lit.)
- 인화점
- 170 °F · 170 °F
- 저장 조건
- Sealed in dry,Room Temperature
- 용해도
- 1000 mg/l · 1000mg/l
- 산도 계수 (pKa)
- 13.13 · 13.13±0.46(Predicted)
- 물리적 상태
- 액체
- Specific Gravity
- 1.013 · 1.013
- 색상
- 무색의
- 수소이온지수(pH)
- 8 · 8 (1000mg/l, H2O, 20℃)
- 수용성
- 섞일 수 없음
- BRN
- 637028 · 637028
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (6 of 8) of all reports.
Warning
H315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Propanedioic acid, methyl-, diethyl ester
REACH registered substance: Diethyl methylmalonate (EC: 210-175-7)
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Malonic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (25%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- HS 번호
- 29171990
- safety_code
- 23-24/25
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanedioic acid, 2-methyl-, 1,3-diethyl ester: ACTIVE
응용 분야
용도Diethyl methylmalonate is used as intermediate for the syntheses of pharmaceuticals, e.g. non-steroidal anti-inflammatory agents with 2-acrylpropionic acid structures acrylpropionic acid structure. It is also used in the flavour and fragrance industries. Product Data Sheet
일반 설명Diethyl methylmalonate reacts with 2-cyclohexenone under abnormal Michael conditions form 2-(3-oxocyclohexyl)-2-cyclohexenone. It causes the alkylation of poly(chloromethylstyrene) during pahse transfer catalysis.
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