2-사이클로헵텐-1-원

2-Cyclohepten-1-one

HCID 70723CAS 1121-66-0

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1C=CCCCC1
InChIKey: WZCRDVTWUYLPTR-UHFFFAOYSA-N
분자식: C7H10O
평균 분자량: 110.15 g/mol
단동위원소 질량: 110.07316494

이름 및 식별자

우선 이름: 2-Cyclohepten-1-one
IUPAC: cyclohept-2-en-1-one
현지명: 2-사이클로헵텐-1-원
영어명: 2-Cyclohepten-1-one
분자식: C7H10O
분자량: 110.15

이름 및 동의어

2-Cyclohepten-1-one1121-66-0Cyclohept-2-en-1-oneDTXSID301499162-cycloheptene-1-oneRefChem:86591DTXCID8072407214-334-1Cyclohept-2-enone2-CycloheptenoneTropileneCycloheptenone

이름 더 보기

2-사이클로헵텐-1-원2-CYCLOHEPTEN-1-ONE, TECH., 80%2-Cyclohepten-1-one 80%, technical gradeTIANFUCHEM--1121-66-0---2-Cyclohepten-1-one

MFCD00004157(Z)-cyclohept-2-enoneNSC 155333cyclohept-2-eneonecyclohept-en-1-oneEINECS 214-334-1SCHEMBL446593SCHEMBL14832620

데이터베이스 식별자

CAS: 1121-66-0
PubChem CID: 70723
DTXSID: DTXSID30149916
EC Number: 214-334-1
Nikkaji: J12.499K

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 8
형식 전하: 0
복잡도: 114

실험 및 물리화학적 성질

Kovats Retention Index1020；1024

물리화학적 성질

끓는 점: 183 °C · 183°C(lit.)
밀도: 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.494(lit.)
인화점: 155 °F · 155 °F
저장 조건: 2 · 2-8°C
물리적 상태: 투명한 액체
색상: Colorless to Light orange to Yellow
InChI: InChI=1S/C7H10O/c8-7-5-3-1-2-4-6-7/h3,5H,1-2,4,6H2
InChIKey: WZCRDVTWUYLPTR-UHFFFAOYSA-N
SMILES: C1(=O)CCCCC=C1
NIST: 2 · 2-Cyclohepten-1-one(1121-66-0)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 1
HS 번호: 2914290090
risk_code: 22
hazard_code: Xn
기존화학 물질: KE-09154
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도A cycloheptenone derivative, a key intermediate for the synthesis of perhydroazulene terpenoids.

일반 설명2-Cyclohepten-1-one is an α,β-enone and its regioselective reaction with allyl indium reagent in the presence of TMSCl has been reported. It reacts with Bu2Zn in the presence of catalytic amounts of Cu(OTf)2 and CH2-bridged azolium salts to give (S)-3-butylcycloheptanone.