3,3-ジメチルシクロヘキサノン

Cyclohexanone, 3,3-dimethyl-

HCID 76322CAS 2979-19-3

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CCCC(=O)C1
InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N
分子式: C8H14O
平均分子量: 126.2 g/mol
単同位体質量: 126.10446507

名称と識別子

優先名称: Cyclohexanone, 3,3-dimethyl-
IUPAC: 3,3-dimethylcyclohexan-1-one
現地名: 3,3-ジメチルシクロヘキサノン
英語名: 3,3-Dimethylcyclohexanone
分子式: C8H14O
分子量: 126.2

名称と別名

3,3-Dimethylcyclohexanone2979-19-3Cyclohexanone, 3,3-dimethyl-DTXSID6062753EC 628-905-1RefChem:580731DTXCID7038072628-905-13,3-dimethylcyclohexan-1-one3,3-Dimethylcyclohexane-1-oneMFCD000401783,3-Dimethyl-cyclohexanone

名称をさらに表示

3,3-ジメチルシクロヘキサノン3,3-ジメチルシクロヘキサン-1-オンP1203,3-dimethylcyclohexanoe3,3-Dimethylcyclohexanone>Cyclohexanone, 3,3-dimethyl-3,3-DiMethylcyclohexanone 90%3,3-Dimethyl Cyclohexanone (DMCH)

A6PJL95QHUSCHEMBL8749SCHEMBL27957orb29399723,3-dimethyl-cyclohexan-1-oneSCHEMBL11566187SCHEMBL29103266ZVJQBBYAVPAFLX-UHFFFAOYSA-

データベース識別子

CAS: 2979-19-3
PubChem CID: 76322
DTXSID: DTXSID6062753
UNII: A6PJL95QHU
EC Number: 628-905-1
Nikkaji: J421.648B

物性

構造計算による物性

XLogP: 1.8
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: 125

物理化学的性質

融点: 9.25 °C · 9.25°C (estimate)
沸点: 174 · 174-175 °C (lit.)
比重(密度): 0.909 g/mL · 0.909 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.449(lit.)
闪点: 175 °C · 175°C
貯蔵温度: Inert atmosphere,Room Temperature
外見: clear liquid
色: Colorless to Light yellow
水溶解度: 水に不溶。
InChI: InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h3-6H2,1-2H3
InChIKey: ZVJQBBYAVPAFLX-UHFFFAOYSA-N
SMILES: C1(=O)CCCC(C)(C)C1
EPAの化学物質情報: 3 · Cyclohexanone, 3,3-dimethyl- (2979-19-3)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

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

P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationStatus: Active Update: 23-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26518

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

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29142990
risk_code: 41-36-10
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-38
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Dam. 1Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing InformationCyclohexanone, 3,3-dimethyl-: ACTIVE

応用分野

使用An interest in the boll weevil sex attractants prompted an investigation into alternative syntheses of the starting material, 3, 3-dimethylcyclohexanone.