2-Methyl-1,3-cyclopentanedione (HCID 13005)

名称と識別子

優先名称: 2-Methyl-1,3-cyclopentanedione
IUPAC: 2-methylcyclopentane-1,3-dione
現地名: 2-メチル-1,3-シクロペンタンジオン
英語名: 2-Methyl-1,3-cyclopentanedione
分子式: C6H8O2
分子量: 112.13

名称と別名

2-METHYL-1,3-CYCLOPENTANEDIONE2-Methylcyclopentane-1,3-dione1,3-Cyclopentanedione, 2-methyl-2-Methyl-1,3-cyclopentadioneC9LG5VP01CUNII-C9LG5VP01CEINECS 212-153-2EC 212-153-2NSC-544582-Methyl cyclopentane-1,3-dioneDTXSID30227309NSC 54458

名称をさらに表示

2-メチル-1,3-シクロペンタンジオン2-メチルシクロペンタン-1,3-ジオン2-メチル1,3-シクロペンタンジオン2メチル1，3シクロペンタジオン2‐メチル‐1,3‐シクロペンタンジオン2-Methyl-1-1,3-cycLMETHYLCYCLE-D2-Methylcyclopentan-1,3-dion2-METHYLCYCLOPENTAN-1,3-DIONE2-Methyl-1,3-dioxocyclopentane

RefChem:87964DTXCID80149800HXZILEQYFQYQCE-UHFFFAOYSA-N765-69-5MFCD000014062-Methyl-cyclopentane-1,3-dioneNSC54458ghl.PD_Mitscher_leg0.841

データベース識別子

CAS: 765-69-5
PubChem CID: 13005
DTXSID: DTXSID30227309
ChEMBL: CHEMBL363186
UNII: C9LG5VP01C
EC Number: 212-153-2
Nikkaji: J110.437C

物性

構造計算による物性

XLogP: 0.2
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: 8
形式電荷: 0
複雑度: 121

物理化学的性質

融点: 212 · 212-215 °C (lit.)
沸点: 213 °C · 213°C (estimate)
比重(密度): 1.0795 · 1.0795 (rough estimate)
屈折率: 1.455 · 1.4550 (estimate)
貯蔵温度: 30 °C · Store below +30°C.
溶解性: 熱メタノールへの溶解度（ほぼ透明）。
酸解離定数(Pka): 10.83 · 10.83±0.20(Predicted)
外見: 結晶性粉末
色: ライトベージュからタン
PH: 2.95 at · 2.95 at 24.7℃ and 10g/L
BRN: 1237255 · 1237255
InChI: 1S/C6H8O2/c1-4-5(7)2-3-6(4)8/h4H,2-3H2,1H3
InChIKey: HXZILEQYFQYQCE-UHFFFAOYSA-N
SMILES: CC1C(=O)CCC1=O
LogP: -0.8 at · -0.8 at 30℃ and pH7.66
CAS データベース: 765 · 765-69-5(CAS DataBase Reference)
NISTの化学物質情報: 1 · 1,3-Cyclopentanedione, 2-methyl-(765-69-5)

化学的性質

化学的特性LIGHT BEIGE TO TAN CRYSTALLINE POWDER

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H319 (99.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P273, P280, P305+P351+P338, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 107 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 Information · 3 件

Chemical: 1,3-Cyclopentanedione, 2-methyl-

Status: Active Update: 14-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16310

1,3-Cyclopentanedione, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health

Hazard Classes and CategoriesEye Irrit. 2A (99.1%)

安全データ

wgk: 3
hs_code: 29142900
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
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2-Methyl-1,3-cyclopentanedione was used as a reactant in the identification and characterization of benzil (diphenylethane-1,2-dione) analogues as inhibitors of mammalian carboxylesterases.