4-Methyl hydrogen 2-methylenesuccinate

HCID 81791CAS 26248-95-3

기본 정보

표준 SMILES: C=C(CC(=O)OC)C(=O)O
InChIKey: OIYTYGOUZOARSH-UHFFFAOYSA-N
분자식: C6H8O4
평균 분자량: 144.12 g/mol
단동위원소 질량: 144.04225873

이름 및 식별자

우선 이름: 4-Methyl hydrogen 2-methylenesuccinate
IUPAC: 4-methoxy-2-methylidene-4-oxobutanoic acid
영어명: Itaconic acid monomethyl ester
분자식: C6H8O4
분자량: 144.13

이름 및 동의어

Monomethyl Itaconate4-Methyl hydrogen 2-methylenesuccinate2EJ2DV6SCJButanedioic acid, methylene-, 4-methyl esterEINECS 230-853-6NSC-144957DTXSID20223618NSC 144957SUCCINIC ACID, METHYLENE-, 4-METHYL ESTERMETHYL 1-CARBOXY-1-(METHYLENE)-3-PROPANOATERefChem:524852DTXCID50146109

이름 더 보기

C6H8O4METHYL ITACONATEMETHYL ACID ITACONATEBETA-METHYL ITACONATEMethyl itaconate, 98 %MonomethylItaconate>4-METHYL METHYLENESUCCINATE

DTXSID301059441230-853-67338-27-44-methoxy-2-methylene-4-oxobutanoic acid4-methoxy-2-methylidene-4-oxobutanoic acidItaconic Acid Monomethyl Ester4-Methyl itaconateMFCD00021713

데이터베이스 식별자

CAS: 26248-95-3、7338-27-4
PubChem CID: 81791
DTXSID: DTXSID20223618
ChEMBL: CHEMBL6169658
UNII: 2EJ2DV6SCJ
EC Number: 230-853-6
Nikkaji: J121.434I

물성

구조 계산 물성

XLogP: 0.2
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: 0
복잡도: 171

물리화학적 성질

녹는점: 72 °C · 72°C
끓는 점: 149 °C · 149 °C / 10mmHg
밀도: 1.195 · 1.195±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 3.59 · 3.59±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C6H8O4/c1-4(6(8)9)3-5(7)10-2/h1,3H2,2H3,(H,8,9)
InChIKey: OIYTYGOUZOARSH-UHFFFAOYSA-N
SMILES: C(O)(=O)C(=C)CC(OC)=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H318 (93%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.