2,6-ジメチルシクロヘキサノン (異性体混合物)

2,6-Dimethylcyclohexanone

HCID 17780CAS 2816-57-1

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1CCCC(C)C1=O
InChIKey: AILVYPLQKCQNJC-UHFFFAOYSA-N
分子式: C8H14O
平均分子量: 126.2 g/mol
単同位体質量: 126.10446507

概要

2,6-dimethylcyclohexanone is an organic molecular entity.

名称と識別子

優先名称: 2,6-Dimethylcyclohexanone
IUPAC: 2,6-dimethylcyclohexan-1-one
現地名: 2,6-ジメチルシクロヘキサノン (異性体混合物)
英語名: 2,5-Dimethylcyclohexanone
分子式: C8H14O
分子量: 126.2

名称と別名

2,6-DIMETHYLCYCLOHEXANONE2816-57-12,6-Dimethylcyclohexan-1-oneCyclohexanone, 2,6-dimethyl-EINECS 220-570-6NSC 52912,6-Dimethylcyclohexanone cis + trans2,6-Dimethylcyclohexanone,c&tDTXSID30863029RefChem:83314DTXCID80811712Cyclohexanone, 2,6-dimethyl-(8CI)

名称をさらに表示

2,6-ジメチルシクロヘキサノン (異性体混合物)2α,6β-ジメチルシクロヘキサノン2,6-ジメチル-1-シクロヘキサノン2β,6α-ジメチルシクロヘキサノン(2S)-2β,6α-ジメチルシクロヘキサノン2,6-ジメチルシクロヘキサノン2,6-ジメチルシクロヘキサン-1-オン(2R)-2α,6β-ジメチルシクロヘキサノン(2α,6β)-2,6-ジメチルシクロヘキサノン2,6-ジメチルシクロヘキサノン (CIS-, TRANS-混合物)2,6-dimethylcyclohexanon2,5-Dimethylcyclohexanone2,6-Dimethyl-1-cyclohexanone2,6-Dimethylcyclohexanone 2,6-Dimethylcyclohexanone cis + trans2,6-Dimethylcyclohexanone (cis/trans-mixture)

Cyclohexanone, 2,6-dimethyl-(8CI)(9CI)220-570-6AILVYPLQKCQNJC-UHFFFAOYSA-N2,6-dimethyl cyclohexanoneMFCD00001637NSC52912,6-dimethyl-cyclohexanoneNSC-5291

データベース識別子

CAS: 2816-57-1
PubChem CID: 17780
DTXSID: DTXSID30863029
ChEBI: CHEBI:234093
EC Number: 220-570-6
Nikkaji: J46.525I

物性

構造計算による物性

XLogP: 2.1
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: 106

物理化学的性質

融点: 9.25 °C · 9.25°C (estimate)
沸点: 174 · 174-176 °C(lit.)
比重(密度): 0.925 g/mL · 0.925 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.447(lit.)
闪点: 124 °F · 124 °F
貯蔵温度: Flammables area
外見: clear liquid
色: Colorless to Light yellow
BRN: 1099000 · 1099000
InChI: 1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3
InChIKey: AILVYPLQKCQNJC-UHFFFAOYSA-N
SMILES: CC1CCCC(C)C1=O
CAS データベース: 2816 · 2816-57-1(CAS DataBase Reference)

化学的性質

化学的特性Clear colourless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 56 reports by companies from 3 notifications to the ECHA C&L Inventory.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10
消防法: 危-4-2-III
safety_code: 16
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野 · 2 件

使用2,6-Dimethylcyclohexanone was used in tetraoxane synthesis and in evaluation of their anti-malarial activity.

一般的な説明2,6-Dimethylcyclohexanone, mixture of isomers is a clear, light yellow liquid. The adsorption of traces of 2,6-dimethylcyclohexanone, a volatile organic compound, from liquid toluene was studied. cis- and trans-isomers of 2,6-Dimethylcyclohexanonereacts with hydroxylamine hydrochloride and potassium hydroxide in methanol solution gives cis- and trans-dimethylcyclohexanone oxime .