2-シクロヘプテン-1-オン

2-Cyclohepten-1-one

HCID 70723CAS 1121-66-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C1C=CCCCC1
InChIKey: WZCRDVTWUYLPTR-UHFFFAOYSA-N
分子式: C7H10O
平均分子量: 110.15 g/mol
単同位体質量: 110.07316494

名称と識別子

優先名称: 2-Cyclohepten-1-one
IUPAC: cyclohept-2-en-1-one
現地名: 2-シクロヘプテン-1-オン
英語名: 2-Cyclohepten-1-one
分子式: C7H10O
分子量: 110.15

名称と別名

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

名称をさらに表示

2-シクロヘプテン-1-オントロピレンシクロヘプト-2-エン-1-オン1-シクロヘプテン-3-オンシクロヘプタ-2-エン-1-オンシクロヘプテン-3-オン2-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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.4
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 8
形式電荷: 0
複雑度: 114

実験および物理化学的性質

Kovats Retention Index1020；1024

物理化学的性質

沸点: 183 °C · 183°C(lit.)
比重(密度): 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.494(lit.)
闪点: 155 °F · 155 °F
貯蔵温度: 2 · 2-8°C
外見: clear liquid
色: 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の化学物質情報: 2 · 2-Cyclohepten-1-one(1121-66-0)

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 1
hs_code: 2914290090
risk_code: 22
消防法: 危-4-2-III
hazard_code: Xn
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 2 件

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

一般的な説明2-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.