Dimethyl itaconate

DIMETHYL 2-METHYLENESUCCINATE · DIMETHYL METHYLENESUCCINATE · Butanedioic acid, methylene-, dimethyl ester · C7H10O4 · 109533-100G · ized with HQ) · METHYL ITACONATE · Itaconate (stabiL

https://huagongshe.com/ko/chemical/69240

식별자 및 물리적 특성

CAS No.	617-52-7
분자식	C7H10O4
평균 분자량	158.15 g/mol
단동위원소 질량	158.0579088 g/mol
SMILES	C=C(CC(=O)OC)C(=O)OC
InChIKey	ZWWQRMFIZFPUAA-UHFFFAOYSA-N
PubChem CID	69240
ChEMBL	CHEMBL4750162
EC No.	210-519-6
DTXSID	DTXSID80210701

화학 및 물리적 성질

XLogP	0.5
극성 표면적	52.6
수소 결합 공여자 수	0
수소 결합 수용자 수	4
회전 가능 결합 수	5
무거운 원자 수	11
형식 전하	0
복잡도	183
SpringerMaterials Properties	Boiling point
녹는점	37-41 °C (lit.)
끓는 점	208 °C (lit.)
밀도	1.124 g/mL at 25 °C (lit.)
증기압	4.05Pa at 20℃
굴절률	1.4457 (estimate)
인화점	213 °F
저장 조건	under inert gas (nitrogen or Argon) at 2-8°C
용해도	클로로포름(약간 용해됨), 에틸아세테이트(약간 용해됨)
물리적 상태	결정질 저융점 질량 또는 액체
비중	1.124
색상	하얀색
용해도	약간 용해됨
BRN	386674
화장품 원료 기능	헤어 컨디셔닝피부 보호피부 컨디셔닝 - 기타항산화제
InChI	1S/C7H10O4/c1-5(7(9)11-3)4-6(8)10-2/h1,4H2,2-3H3
InChIKey	ZWWQRMFIZFPUAA-UHFFFAOYSA-N
SMILES	COC(=O)CC(=C)C(=O)OC
LogP(분배 계수)	0.86 at 25℃
NIST	Butanedioic acid, methylene-, dimethyl ester(617-52-7)
EPA	Butanedioic acid, 2-methylene-, 1,4-dimethyl ester (617-52-7)

화학적 성질

white crystalline low melting mass or liquid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 55.6% (5 of 9) of all reports.DangerH302 (22.2%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
규제 정보	PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 17-02-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/16997Butanedioic acid, methylene-, dimethyl 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.
Hazard Classes and Categories	Acute Tox. 4 (22.2%)
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
관세 코드	29171900
안전 문구(S)	24/25
기존화학 물질	KE-11503
F 고인화성물질	3
위험 등급	Skin Irrit. 2Skin Sens. 1B
저장 분류	11 - Combustible Solids

용도

Dimethyl Itaconate is a chemical reagent used in the synthesis of functionalized 2-isoxazolines used in fragment-based drug discovery.

일반 설명

Dimethyl itaconate undergoes enantioselective Rh(I)-catalyzed hydrogenation which can be enhanced by appropriate choice of substituents on aromatic ring of (1,2-diarylphosphinoxy)cyclohexane.