메틸석신산무수물

Methylsuccinic anhydride

HCID 20051CAS 4100-80-5

기본 정보

표준 SMILES: CC1CC(=O)OC1=O
InChIKey: DFATXMYLKPCSCX-UHFFFAOYSA-N
분자식: C5H6O3
평균 분자량: 114.1 g/mol
단동위원소 질량: 114.03169405

개요

3-methylsuccinic anhydride is a tetrahydrofurandione that is succinic anhydride substituted by a methyl group at position 3. It has a role as a metabolite. It is a cyclic dicarboxylic anhydride and a tetrahydrofurandione. It is functionally related to a succinic anhydride.

이름 및 식별자

우선 이름: Methylsuccinic anhydride
IUPAC: 3-methyloxolane-2,5-dione
현지명: 메틸석신산무수물
영어명: Methylsuccinic anhydride
분자식: C5H6O3
분자량: 114.1

이름 및 동의어

Methylsuccinic anhydride3-methyloxolane-2,5-dione3-Methylsuccinic anhydride2,5-Furandione, dihydro-3-methyl-EINECS 223-870-5NSC 65437AI3-112083,4-Dihydro-3-methyl-2,5-furandioneCHEBI:87587DTXSID10871900RefChem:158319DTXCID60819514

이름 더 보기

메틸석신산무수물Nsc65437Succinic anhydrSacubitrilat impurity 32

223-870-5DFATXMYLKPCSCX-UHFFFAOYSA-N4100-80-53-methyldihydrofuran-2,5-dionePyrotartaric anhydride2-Methylsuccinic anhydrideMethylsuccinicanhydrideSuccinic anhydride, methyl-

데이터베이스 식별자

CAS: 4100-80-5、6973-20-2
PubChem CID: 20051
DTXSID: DTXSID10871900
ChEBI: CHEBI:87587
EC Number: 223-870-5
Nikkaji: J80.746J

물성

구조 계산 물성

XLogP: 0.1
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 139

물리화학적 성질

녹는점: 33 · 33-35 °C (lit.)
끓는 점: 238 · 238-240 °C (lit.)
밀도: 1.22 g/mL · 1.22 g/mL at 25 °C (lit.)
굴절률: 1.463 · 1.4630 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h3H,2H2,1H3
InChIKey: DFATXMYLKPCSCX-UHFFFAOYSA-N
SMILES: O1C(=O)CC(C)C1=O
LogP: -0.354 · -0.354 (est)
EPA: 2 · 2,5-Furandione, dihydro-3-methyl- (4100-80-5)

화학적 성질

Colorless to pale yellow liquid(or solid)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.