에폭시-2-시클로헥센-1-온

3-Ethoxycyclohex-2-ene-1-one

HCID 79216CAS 5323-87-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCOC1=CC(=O)CCC1
InChIKey: JWCFJPLIRVYENQ-UHFFFAOYSA-N
분자식: C8H12O2
평균 분자량: 140.18 g/mol
단동위원소 질량: 140.08372962

이름 및 식별자

우선 이름: 3-Ethoxycyclohex-2-ene-1-one
IUPAC: 3-ethoxycyclohex-2-en-1-one
현지명: 에폭시-2-시클로헥센-1-온
영어명: 3-ETHOXY-2-CYCLOHEXEN-1-ONE
분자식: C8H12O2
분자량: 140.18

이름 및 동의어

3-Ethoxy-2-cyclohexen-1-one5323-87-52-Cyclohexen-1-one, 3-ethoxy-3-Ethoxycyclohex-2-ene-1-oneAI3-17967EINECS 226-190-7DTXSID30201326NSC 2826RefChem:501211DTXCID30123817226-190-73-Ethoxycyclohex-2-enone

이름 더 보기

3-에톡시-2-사이클로헥센온에폭시-2-시클로헥센-1-온Enol ether base1-Ethoxycyclohexene-3-one3-Ethoxy-1-oxocyclohex-2-ene2-Cyclohexen-1-one,3-ethoxy-

3-ethoxycyclohex-2-en-1-one3-Ethoxy-2-cyclohexenoneMFCD000015803-Ethoxy-2-cyclohexene-1-one3-Ethoxy-cyclohex-2-enoneNSC-2826NSC28263-ethoxy-2-cyclohexen-one

데이터베이스 식별자

CAS: 5323-87-5
PubChem CID: 79216
DTXSID: DTXSID30201326
UNII: DV46J47XJS
EC Number: 226-190-7
Nikkaji: J208.495C

물성

구조 계산 물성

XLogP: 1
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 159

물리화학적 성질

끓는 점: 76 · 76-78 °C/1 mmHg (lit.)
밀도: 0.963 g/mL · 0.963 g/mL at 25 °C (lit.)
굴절률: 1.503 · 1.503-1.505
인화점: 107 °C · 107 °C
저장 조건: 2 · 2-8°C
물리적 상태: 결정성 분말
색상: 미색에서 복숭아색까지
수용성: 물에 약간 용해됩니다.
BRN: 2042049 · 2042049
InChI: InChI=1S/C8H12O2/c1-2-10-8-5-3-4-7(9)6-8/h6H,2-5H2,1H3
InChIKey: JWCFJPLIRVYENQ-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(OCC)=C1
LogP: 0.489 · 0.489 (est)

화학적 성질

Clear colorless to pale yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Reported as not meeting GHS hazard criteria per 1 of 2 reports by companies.；There is 1 notification provided by 1 of 2 reports by companies with hazard statement code(s).；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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (50%)；Eye Irrit. 2 (50%)；STOT SE 3 (50%)

안전 데이터

wgk: 3
HS 번호: 29145000
safety_code: 24/25
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도3-Ethoxy-2-cyclohexen-1-one is a useful intermediate for the preparation of 3-alkyl- or aryl-2-cyclohexen-1-ones, by addition of organometallic reagents and subsequent hydrolysis. It helps in kinetic enolate formation (LDA) and alkylation occurs at the 6-position, the Stork-Danheiser kinetic alkylation procedure, which has found extensive use in alicyclic synthesis.