에틸3-옥소사이클로헥산-1-카르복실레이트

Ethyl 3-oxocyclohexanecarboxylate

HCID 118096CAS 33668-25-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC(=O)C1CCCC(=O)C1
InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N
분자식: C9H14O3
평균 분자량: 170.21 g/mol
단동위원소 질량: 170.09429431

이름 및 식별자

우선 이름: Ethyl 3-oxocyclohexanecarboxylate
IUPAC: ethyl 3-oxocyclohexane-1-carboxylate
현지명: 에틸3-옥소사이클로헥산-1-카르복실레이트
영어명: Ethyl 3-oxocyclohexane-1-carboxylate
분자식: C9H14O3
분자량: 170.21

이름 및 동의어

33668-25-6Ethyl 3-oxocyclohexanecarboxylateEINECS 251-626-8RefChem:138718251-626-8ethyl 3-oxocyclohexane-1-carboxylateethyl 3-oxocyclohexane-1-carbo xylateMFCD00205583Ethyl Cyclohexanone-beta-carboxylateCyclohexanecarboxylic acid, 3-oxo-, ethyl ester3-Oxocyclohexanecarboxylic acid ethyl esterEthyl3-oxocyclohexane-1-

이름 더 보기

에틸3-옥소사이클로헥산-1-카르복실레이트3-oxyclohexanethyl formateEthyl 3-oxo-cyclohexane formateEthyl Cyclohexanone-β-carboxylateETHYL 3-OXOCYCLOHEXANE-l-CARBOXYLATEEthyl 3-oxocyclohexane-1-carboxylate 97+%3-Cyclohexanonecarboxylic acid ethyl ester3-Oxocyclohexane-1-carboxylic acid ethyl ester

SCHEMBL141713DTXSID20955285ethyl 3-ketocyclohexanecarboxylateEthyl cyclohexanone-ss-carboxylateCS-D0405ethyl 2-oxocyclohexane-4-carboxylateEthyl Cyclohexanone- beta-carboxylateSBB054035

데이터베이스 식별자

CAS: 33668-25-6
PubChem CID: 118096
DTXSID: DTXSID20955285
EC Number: 251-626-8
Nikkaji: J308.516C

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 186

물리화학적 성질

끓는 점: 249 ℃ · 249℃
밀도: 1.083 · 1.083
인화점: 104 ℃ · 104℃
저장 조건: 2 · 2-8°C
InChI: InChI=1S/C9H14O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7H,2-6H2,1H3
InChIKey: YLRVJPQVDQQBOX-UHFFFAOYSA-N
SMILES: C1(C(OCC)=O)CCCC(=O)C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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.