기본 정보
- 표준 SMILES
CCOC(=O)C(CC)C(=O)OCC- InChIKey
VQAZCUCWHIIFGE-UHFFFAOYSA-N- 분자식
- C9H16O4
- 평균 분자량
- 188.22 g/mol
- 단동위원소 질량
- 188.10485899
이름 및 식별자
- 우선 이름
- Diethyl ethylmalonate
- IUPAC
- diethyl 2-ethylpropanedioate
- 현지명
- 에틸말론산디에칠에스테르
- 영어명
- Diethyl ethylmalonate
- 분자식
- C9H16O4
- 분자량
- 188.22
이름 및 동의어
DIETHYL ETHYLMALONATE133-13-1Diethyl 2-ethylmalonate1,3-diethyl 2-ethylpropanedioatePropanedioic acid, ethyl-, diethyl esterPropanedioic acid, 2-ethyl-, 1,3-diethyl esterMalonic acid, ethyl-, diethyl esterDiethyl ethylpropanedioate69G92OYR3MNSC 8706NSC-8706EINECS 205-093-3
이름 더 보기
다이메틸에틸말론에이트에틸말론산디에칠에스테르다이메틸 에틸말론에이트DEEMEthylmalonicesterEthylethylmalonateDiethylethylmalonatDiethyl EthylmaloteDIETHYL ETHYLAMAONATEDiethylEthylmalonate>Diethyl ethylmalonate,99%
2-ETHYLMALONIC ACID DIETHYL ESTERAI3-19481DTXSID7038739DIETHYL .ALPHA.-ETHYLMALONATEETHYLPROPANEDIOIC ACID DIETHYL ESTERDiethyl 2ethylmalonateRefChem:587220DTXCID5018739
데이터베이스 식별자
- CAS
133-13-1- PubChem CID
- 8610
- DTXSID
DTXSID7038739- UNII
- 69G92OYR3M
- EC Number
- 205-093-3
- Nikkaji
- J38.404F
물성
구조 계산 물성
- XLogP
- 1.8
- 극성 표면적
- 52.6 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 4
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 13
- 형식 전하
- 0
- 복잡도
- 158
실험 및 물리화학적 성질
Chemical ClassesOther Classes -> Esters, Other
SpringerMaterials PropertiesBoiling point
Physical DescriptionClear colorless liquid; [Acros Organics MSDS]
물리화학적 성질
- 녹는점
- 0 °C · 0°C
- 끓는 점
- 75 · 75-77 °C/5 mmHg (lit.)
- 밀도
- 1.004 g/mL · 1.004 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.416(lit.)
- 인화점
- 191 °F · 191 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 2.87 g/L · 2.87g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 13.17 · 13.17±0.46(Predicted)
- 색상
- 무색의
- 수소이온지수(pH)
- 4.46 at · 4.46 at 24.3℃ and 10g/L
- 수용성
- 섞일 수 없음
- BRN
- 607635 · 607635
- InChI
- 1S/C9H16O4/c1-4-7(8(10)12-5-2)9(11)13-6-3/h7H,4-6H2,1-3H3
- InChIKey
- VQAZCUCWHIIFGE-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(CC)C(=O)OCC
- LogP
- 2.4 at · 2.4 at 30℃ and pH7.93
- NIST
- Propanedioic acid, ethyl-, diethyl ester(133-13-1)
- EPA
- Propanedioic acid, ethyl-, diethyl ester (133-13-1)
화학적 성질
CLEAR COLOURLESS LIQUID
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 45.5% (5 of 11) of reports.
Warning
H227 (54.5%): Combustible liquid [Warning Flammable liquids]
P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl ester
Status: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17932
Diethyl ethylmalonate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards SummaryMay cause irritation; [Acros Organics MSDS] See Dimethyl malonate and Ethyl malonate.
Hazard Classes and CategoriesFlam. Liq. 4 (54.5%)
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- 독성
- LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rat > 2000 mg/kg
- HS 번호
- 29171990
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 24/25-36-26
- 기존화학 물질
- KE-10473
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationPropanedioic acid, 2-ethyl-, 1,3-diethyl ester: ACTIVE
응용 분야
용도Diethyl Ethylmalonate is used in the synthesis of HIV-1 reverse transcriptase inhibitors. Also used in the preparation of Peloruside A, a novel antimitotic agent used as a potential anti-cancer agent.
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