3,5-ジメチル-2-シクロヘキセン-1-オン

3,5-Dimethylcyclohex-2-en-1-one

HCID 14291CAS 1123-09-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1=CC(=O)CC(C)C1
InChIKey: NOQKKFBBAODEHN-UHFFFAOYSA-N
分子式: C8H12O
平均分子量: 124.18 g/mol
単同位体質量: 124.088815

名称と識別子

優先名称: 3,5-Dimethylcyclohex-2-en-1-one
IUPAC: 3,5-dimethylcyclohex-2-en-1-one
現地名: 3,5-ジメチル-2-シクロヘキセン-1-オン
英語名: 3,5-Dimethyl-2-cyclohexen-1-one
分子式: C8H12O
分子量: 124.18

名称と別名

3,5-Dimethyl-2-cyclohexen-1-one1123-09-73,5-Dimethylcyclohex-2-en-1-one2-Cyclohexen-1-one, 3,5-dimethyl-EINECS 214-369-2AI3-21772DTXSID20870848NSC 845NSC 10113RefChem:487025DTXCID70818533214-369-2

名称をさらに表示

3,5-ジメチル-2-シクロヘキセン-1-オン3,5-ジメチルシクロヘキサ-2-エン-1-オン3,5-diMethylcyclohex-2-enone3,5-Dimethyl-2-cyclohexen-1-on3,5-Dimethyl-2-cyclohexen-1-one,99%

MFCD000015832-Cyclohexen-1-one,5-dimethyl-NSC8453,5-Dimethyl-2-cyclohexene-1-one3,5-dimethylcyclohexenone3,5-dimethyl-2-cyclohexenoneSCHEMBL1042381NSC-845

データベース識別子

CAS: 1123-09-7
PubChem CID: 14291
DTXSID: DTXSID20870848
EC Number: 214-369-2
Nikkaji: J112.662H

物性

構造計算による物性

XLogP: 1.2
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: 9
形式電荷: 0
複雑度: 156

物理化学的性質

融点: 166 °C · 166 °C(Solv: ethanol (64-17-5))
沸点: 211 · 211-212 °C (lit.)
比重(密度): 0.881 g/mL · 0.881 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.483(lit.)
闪点: 175 °F · 175 °F
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: Oil
色: Colourless to Pale Yellow
InChI: InChI=1S/C8H12O/c1-6-3-7(2)5-8(9)4-6/h4,7H,3,5H2,1-2H3
InChIKey: NOQKKFBBAODEHN-UHFFFAOYSA-N
SMILES: C1(=O)CC(C)CC(C)=C1
LogP: 1.141 · 1.141 (est)
NISTの化学物質情報: 2 · 2-Cyclohexen-1-one, 3,5-dimethyl-(1123-09-7)

化学的性質

化学的特性CLEAR COLOURLESS TO LIGHT YELLOW LIQUID

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H227 (100%): Combustible liquid [Warning Flammable liquids]

P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.