2-アセチルシクロペンタノン

2-Acetylcyclopentanone

HCID 98471CAS 1670-46-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(=O)C1CCCC1=O
InChIKey: OSWDNIFICGLKEE-UHFFFAOYSA-N
分子式: C7H10O2
平均分子量: 126.15 g/mol
単同位体質量: 126.06807956

名称と識別子

優先名称: 2-Acetylcyclopentanone
IUPAC: 2-acetylcyclopentan-1-one
現地名: 2-アセチルシクロペンタノン
英語名: 2-Acetylcyclopentanone
分子式: C7H10O2
分子量: 126.15

名称と別名

2-Acetylcyclopentanone1670-46-8Cyclopentanone, 2-acetyl-DTXSID90862730RefChem:84998DTXCID80811454216-797-52-Acetylcyclopentan-1-onealpha-AcetylcyclopentanoneAcetylcyclopentanoneMFCD00001413o-Acetylcyclopentanone

名称をさらに表示

2-アセチルシクロペンタノン2-アセチルシクロペンタン-1-オン2-acetyl-cyclopentanonCyclopentanone,2-acetyl-2-Acetylcyclopentanone>

EINECS 216-797-5NSC 141181BRN 18576012-ACETYL CYCLOPENTANONEAI3-19254a-Acetylcyclopentanone2-Acetyl-cyclopentanone2-acetyl-1-cyclopentanone

データベース識別子

CAS: 1670-46-8
PubChem CID: 98471
DTXSID: DTXSID90862730
ChEMBL: CHEMBL305069
EC Number: 216-797-5
Nikkaji: J80.282D

物性

構造計算による物性

XLogP: 0.3
極性表面積: 34.1 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 9
形式電荷: 0
複雑度: 149

物理化学的性質

融点: 60 · 60-70℃
沸点: 72 · 72-75 °C/8 mmHg (lit.)
比重(密度): 1.043 g/mL · 1.043 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.489(lit.)
闪点: 163 °F · 163 °F
貯蔵温度: 2 °C · Store at +2°C to +8°C.
酸解離定数(Pka): 10.87 · 10.87±0.20(Predicted)
外見: clear liquid
色: Colorless to Light yellow to Light orange
比重: 1.043 · 1.043
BRN: 1857601 · 1857601
化粧品成分の機能: 香料
InChI: 1S/C7H10O2/c1-5(8)6-3-2-4-7(6)9/h6H,2-4H2,1H3
InChIKey: OSWDNIFICGLKEE-UHFFFAOYSA-N
SMILES: CC(=O)C1CCCC1=O
LogP: -0.332 · -0.332 (est)
CAS データベース: 1670 · 1670-46-8(CAS DataBase Reference)
EPAの化学物質情報: 2 · Cyclopentanone, 2-acetyl- (1670-46-8)

化学的性質

化学的特性clear light yellow to brown liquid

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 130 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

Regulatory Information · 2 件

Chemical: Cyclopentanone, 2-acetyl-

Cyclopentanone, 2-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

法規制情報

Regulatory Information · 2 件

Chemical: Cyclopentanone, 2-acetyl-

Cyclopentanone, 2-acetyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

F: 8-10-23
wgk: 3
tsca: TSCA listed
rtecs: GY4728000
hs_code: 29142900
risk_code: 22
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 36
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing InformationCyclopentanone, 2-acetyl-: ACTIVE

応用分野

用途有機合成原料。

調製方法 · 1 件

純化方法Dissolve the ketone in pet ether (b 30-60o), wash it with saturated aqueous NaHCO3, dry over Drierite and fractionate in a vacuum. It gives a violet colour with ethanolic FeCl3 and is only slowly hydrolysed by 10% aqueous KOH but rapidly on boiling to yield 6-oxoheptanoic acid. [Manyik et al. J Am Chem Soc 75 5030 1953, Acheson J Chem Soc 4232 1956, UV: Martin & Frenelius J Am Chem Soc 81 2342 1959.] It gives a gray green Cu salt from Et2O/pentane, m 237-238o [House & Wasson J Am Chem Soc 79 1488 1957].