4-카베톡시-3-메틸-2-사이클로헥센-1-온

4-Carbethoxy-3-methyl-2-cyclohexen-1-one

HCID 79020CAS 487-51-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C1CCC(=O)C=C1C
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
분자식: C10H14O3
평균 분자량: 182.22 g/mol
단동위원소 질량: 182.09429431

이름 및 식별자

우선 이름: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
IUPAC: ethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylate
현지명: 4-카베톡시-3-메틸-2-사이클로헥센-1-온
영어명: 4-Carbethoxy-3-methyl-2-cyclohexen-1-one
분자식: C10H14O3
분자량: 182.22

이름 및 동의어

487-51-4Ethyl 2-methyl-4-oxocyclohex-2-enecarboxylateHagemann's ester4-Carbethoxy-3-methyl-2-cyclohexen-1-oneEthyl 2-methyl-4-oxo-2-cyclohexenecarboxylate5QME6N6BKP2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-, ethyl esterEthyl 2-methyl-4-oxo-2-cyclohexencarboxylateEthyl 2-methyl-4-oxo-2-cyclohexene-1-carboxylateNSC-60294NSC 602944-ETHOXYCARBONYL-3-METHYL-2-CYCLOHEXEN-1-ONE

이름 더 보기

4-카베톡시-3-메틸-2-사이클로헥센-1-온etEinecs 207-657-43-METHYL-2-CYCLOHEXEN-1-ON-4-CARBONSAEUR4-CARBOETHOXY-3-METHYL-2-CYCLOHEXEN-1-ONEEthyl 4-oxo-2-methyl-2-cyclohexenecarboxylate

2-METHYL-4-OXO-2-CYCLOHEXENE-1-CARBOXYLIC ACID ETHYL ESTERRefChem:1986284Carbethoxy3methyl2cyclohexen1oneEthyl 2methyl4oxo2cyclohexenecarboxylate207-657-4VLTANIMRIRCCOQ-UHFFFAOYSA-Nethyl 2-methyl-4-oxocyclohex-2-ene-1-carboxylateMFCD00001582

데이터베이스 식별자

CAS: 487-51-4
PubChem CID: 79020
DTXSID: DTXSID801029631
ChEMBL: CHEMBL84047
UNII: 5QME6N6BKP
EC Number: 207-657-4
Nikkaji: J11.631I

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 13
형식 전하: 0
복잡도: 253

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

Physical DescriptionClear dark yellow liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

끓는 점: 268 · 268-272 °C (lit.)
밀도: 1.078 g/mL · 1.078 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.488(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: liquid
Specific Gravity: 1.078 · 1.078
BRN: 1371741 · 1371741
InChI: 1S/C10H14O3/c1-3-13-10(12)9-5-4-8(11)6-7(9)2/h6,9H,3-5H2,1-2H3
InChIKey: VLTANIMRIRCCOQ-UHFFFAOYSA-N
SMILES: CCOC(=O)C1CCC(=O)C=C1C

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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.