2-エチル-1,3-シクロペンタンジオン

2-Ethylcyclopentane-1,3-dione

HCID 69978CAS 823-36-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CCC1C(=O)CCC1=O
InChIKey: YDFBIBUYOUFJMR-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-Ethylcyclopentane-1,3-dione
IUPAC: 2-ethylcyclopentane-1,3-dione
現地名: 2-エチル-1,3-シクロペンタンジオン
英語名: 2-Ethyl-1,3-cyclopentanedione
分子式: C7H10O2
分子量: 126.15

名称と別名

2-Ethyl-1,3-cyclopentanedione823-36-92-Ethylcyclopentane-1,3-dioneEINECS 212-512-391A82TE3OSDTXSID60231671EC 212-512-3RefChem:471923DTXCID90154162212-512-31,3-Cyclopentanedione, 2-ethyl-MFCD00044191

名称をさらに表示

2-エチル-1,3-シクロペンタンジオン2-エチルシクロペンタン-1,3-ジオン2-エチル-1,3-シクロペンタンジオン, 99%2-Ethyl-1ETHYLCYCLE-D3-cyclopentanedioneDBCO-PEG-Deferoxamine1,3-Cyclopentanedione,2-e2-ETHYLCYCLOPENTAN-1,3-DIONE2-Ehtyl-1,3-Cyclopentanedione

2-Ethyl-1,3-cyclopentanedione;UNII-91A82TE3OSorb3023557SCHEMBL45019032-ethyl-cyclopentan-1,3-dione2-ethyl-cyclopentane-1,3-dioneTN9456AKOS006229571

データベース識別子

CAS: 823-36-9
PubChem CID: 69978
DTXSID: DTXSID60231671
UNII: 91A82TE3OS
EC Number: 212-512-3
Nikkaji: J145.028J

物性

構造計算による物性

XLogP: 0.6
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: 133

物理化学的性質

融点: 172 · 172-175 °C
沸点: 194.28 °C · 194.28°C (rough estimate)
比重(密度): 1.0579 · 1.0579 (rough estimate)
屈折率: 1.466 · 1.4660 (estimate)
貯蔵温度: Store at room temperature
溶解性: soluble in Methanol
外見: powder to crystal
酸解離定数(Pka): 10.87 · 10.87±0.20(Predicted)
色: White to Light yellow
PH: 2.94 at · 2.94 at 24.3℃ and 10g/L
BRN: 1860068 · 1860068
InChI: InChI=1S/C7H10O2/c1-2-5-6(8)3-4-7(5)9/h5H,2-4H2,1H3
InChIKey: YDFBIBUYOUFJMR-UHFFFAOYSA-N
SMILES: C1(=O)CCC(=O)C1CC
LogP: 0.3 at · 0.3 at 30℃ and pH7.69
CAS データベース: 823 · 823-36-9(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Cyclopentanedione, 2-ethyl-(823-36-9)

化学的性質

化学的特性off-white to yellow-beige crystalline powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H320 (50%): Causes eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H402 (100%): Harmful to aquatic life [Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P273, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.