1,3-Cyclopentanedione (HCID 77466)

概要

Cyclopentane-1,3-dione is a member of cyclopentanones and a beta-diketone.

名称と識別子

優先名称: 1,3-Cyclopentanedione
IUPAC: cyclopentane-1,3-dione
現地名: 1,3-シクロペンタンジオン
英語名: 1,3-Cyclopentanedione
分子式: C5H6O2
分子量: 98.1

名称と別名

1,3-CyclopentanedioneCyclopentane-1,3-dione3859-41-4UNII-98107S5K06EINECS 223-372-8NSC-364015CHEBI:4145698107S5K06LOGSONSNCYTHPS-UHFFFAOYSA-DTXSID90191911NSC 364015Cyclopentane1,3dione

名称をさらに表示

1,3-シクロペンタンジオン1,3‐シクロペンタンジオンシクロペンタン-1,3-ジオン1,3-シクロペンタンジオン, 98%1,3-シクロペンタジオンCyclopentanedioneopentanedionePentan-1,3-dione1,3-Cyclopentadion1,3-CyclopentandionCyclopentan-1,3-dion1,3-Dioxocyclopentane

RefChem:72556DTXCID30114402InChI=1/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2LOGSONSNCYTHPS-UHFFFAOYSA-N1,3-CyclopentadioneMFCD000014051.3-CYCLOPENTANEDIONEcyclopentane-1,3-quinone

データベース識別子

CAS: 3859-41-4
PubChem CID: 77466
DTXSID: DTXSID90191911
ChEMBL: CHEMBL224233
ChEBI: CHEBI:41456
UNII: 98107S5K06
EC Number: 223-372-8
Nikkaji: J1.826K

物性

構造計算による物性

XLogP: -0.4
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: 0
重原子数: 7
形式電荷: 0
複雑度: 101

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatic Ketones, Other

Physical DescriptionBeige to light purple powder; [Acros Organics MSDS]

物理化学的性質

融点: 149 · 149-151 °C (lit.)
沸点: 143.59 °C · 143.59°C (rough estimate)
比重(密度): 1.1008 · 1.1008 (rough estimate)
屈折率: 1.44 · 1.4400 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: DMSO、酢酸エチル
外見: 結晶性粉末
酸解離定数(Pka): 8.94 · 8.94±0.20(Predicted)
色: 白から茶色
水溶解度: 水に非常に溶けやすい。
BRN: 1362728 · 1362728
InChI: InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2
InChIKey: LOGSONSNCYTHPS-UHFFFAOYSA-N
SMILES: C1(=O)CCC(=O)C1
CAS データベース: 3859 · 3859-41-4(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Cyclopentanedione(3859-41-4)

化学的性質

化学的特性white to cream crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,3-Cyclopentanedione

1,3-Cyclopentanedione: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Acros Organics MSDS] See 3-Methylcyclohexanone and Cyclohexanone.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
hs_code: 29142900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用1,3-Cyclopentanedione was used in the synthesis of chemical probes for selective labeling of sulfenic acid proteins. It was also used to synthesize enaminones with possible anticonvulsant activity.

調製方法 · 1 件

純化方法Purify the dione by Soxhlet extraction with CHCl3. The CHCl3 is evaporated and the residue is recrystallised from EtOAc and/or sublimed at 120o/4mm. [IR: Boothe et al. J Am Chem Soc 75 1732 1953, DePuy & Zaweski J Am Chem Soc 81 4920 1959, Beilstein 7 IV 1981.]