에틸말론산디에칠에스테르

다이메틸에틸말론에이트 · 에틸말론산디에칠에스테르 · 다이메틸 에틸말론에이트 · Diethyl 2-ethylmalonate · DEEM · Ethylmalonicester · Ethylethylmalonate · Diethylethylmalonat

https://huagongshe.com/ko/chemical/8610

식별자 및 물리적 특성

CAS No.	133-13-1
분자식	C9H16O4
평균 분자량	188.22 g/mol
단동위원소 질량	188.10485899 g/mol
SMILES	CCOC(=O)C(CC)C(=O)OCC
InChIKey	VQAZCUCWHIIFGE-UHFFFAOYSA-N
PubChem CID	8610
EC No.	205-093-3
DTXSID	DTXSID7038739
현지명	에틸말론산디에칠에스테르

화학 및 물리적 성질

XLogP	1.8
극성 표면적	52.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	7
무거운 원자 수	13
형식 전하	0
복잡도	158
물질 분류	Other Classes -> Esters, Other
SpringerMaterials Properties	Boiling point
Physical Description	Clear colorless liquid[Acros Organics MSDS]
녹는점	0°C
끓는 점	75-77 °C/5 mmHg (lit.)
밀도	1.004 g/mL at 25 °C (lit.)
굴절률	n20/D 1.416(lit.)
인화점	191 °F
저장 조건	Store below +30°C.
용해도	2.87g/L
물리적 상태	액체
pKa(산도 계수)	13.17±0.46(Predicted)
색상	무색의
pH	4.46 at 24.3℃ and 10g/L
용해도	섞일 수 없음
BRN	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(분배 계수)	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	This chemical does not meet GHS hazard criteria for 45.5% (5 of 11) of reports.WarningH227 (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.
규제 정보	Chemical: Propanedioic acid, 2-ethyl-, 1,3-diethyl esterStatus: Active Update: 05-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/17932Diethyl ethylmalonate: Does not have an individual approval but may be used under an appropriate group standard
기타 안전 정보	Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
유해성 요약	May cause irritation[Acros Organics MSDS] See Dimethyl malonate and Ethyl malonate.
Hazard Classes and Categories	Flam. Liq. 4 (54.5%)
수질 위해 등급(WGK)	2
TSCA 등재 상태	TSCA listed
독성	LD50 orally in Rabbit: > 2000 mg/kg LD50 dermal Rat > 2000 mg/kg
관세 코드	29171990
위험 문구(R)	36/37/38
위험 표시	Xi
안전 문구(S)	24/25-36-26
기존화학 물질	KE-10473
저장 분류	10 - Combustible liquids

용도

Diethyl 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.