2,2-ジメチルシクロペンタノン

2,2-Dimethylcyclopentanone

HCID 138286CAS 4541-32-6

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1(C)CCCC1=O
InChIKey: FTGZMZBYOHMEPS-UHFFFAOYSA-N
分子式: C7H12O
平均分子量: 112.17 g/mol
単同位体質量: 112.088815

名称と識別子

優先名称: 2,2-Dimethylcyclopentanone
IUPAC: 2,2-dimethylcyclopentan-1-one
現地名: 2,2-ジメチルシクロペンタノン
英語名: 2,2-DIMETHYLCYCLOPENTANONE
分子式: C7H12O
分子量: 112.17

名称と別名

2,2-Dimethylcyclopentanone4541-32-6Cyclopentanone, 2,2-dimethyl-DTXSID70196505RefChem:81085DTXCID40118996628-889-6FTGZMZBYOHMEPS-UHFFFAOYSA-N2,2-dimethylcyclopentan-1-oneMFCD00049164Cyclopentanone, dimethyl-2,2-DIMETHYLCYCLOPENTANONE (D6-METHYL)

名称をさらに表示

2,2-ジメチルシクロペンタノン2,2-ジメチルシクロペンタン-1-オンCompound Fr14538α,α-DiMethylcyclopentanone2,2-DIMETHYL-1-CYCLOPENTANONE2,2-DiMethylcyclopentanone 96%2,2-Dimethylcyclopentanone,97%2,2-Dimethylcyclopentane-1-one2,2-Dimethylcyclopentanone ,98%

2,2 dimethylcyclopentanone2,2-dimethyl-cyclopentanone2,2-dimethylcyclo pentanone2,2-dimethylcyclo-pentanoneSCHEMBL104614SCHEMBL993732F9995-0012orb3170250

データベース識別子

CAS: 4541-32-6
PubChem CID: 138286
DTXSID: DTXSID70196505
EC Number: 628-889-6
Nikkaji: J99.891E

物性

構造計算による物性

XLogP: 1.3
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

物理化学的性質

沸点: 143 · 143-145 °C (lit.)
比重(密度): 0.894 g/mL · 0.894 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.433(lit.)
闪点: 91 °F · 91 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: 個体
色: 白色～淡黄色
InChI: InChI=1S/C7H12O/c1-7(2)5-3-4-6(7)8/h3-5H2,1-2H3
InChIKey: FTGZMZBYOHMEPS-UHFFFAOYSA-N
SMILES: C1(=O)CCCC1(C)C
CAS データベース: 4541 · 4541-32-6

化学的性質

化学的特性Clear colorless to yellow liquid

安全と法規制

安全データ

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 29142900
risk_code: 10
safety_code: 16-29-33
hazard_class: 3.2
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2,2-Dimethylcyclopentanone enolate may be used as starting reagent in the enantioselective synthesis of chiral phosphines belonging to the P-aryl-2-phosphabicyclo[3.3.0]octane family (PBO). It may be used in the synthesis of:2,6,6-trimethyl-2-azaspiro[4.4]nonane-1,3-dione, a spirosuccinimide moiety of asperparaline Anovel spiropentanopyrrolizidine oxime alkaloids, namely 2′,3′,5′,6′,7′,7a′-hexahydro-2,2-dimethylspirocyclopentane-1δ,δ-dimethyl-δ-valerolactone, via Baeyer-Villiger oxidation

一般的な説明2,2-Dimethylcyclopentanone is a ketone. Synthesis of various C-2 substituted vitamin D derivatives with a 2,2-dimethylcyclopentanone unit in side chains has been reported. Regioselective synthesis of 2,2-dimethylcyclopentanone, via its enolate precursor regioselectively obtained using the 2-pyrrolidone magnesium salt, has been reported.