3-Methyl-2,4-pentanedione (HCID 69949)

概要

structure in first source

名称と識別子

優先名称: 3-Methyl-2,4-pentanedione
IUPAC: 3-methylpentane-2,4-dione
現地名: 3-メチル-2,4-ペンタンジオン
英語名: 3-METHYL-2,4-PENTANEDIONE
分子式: C6H10O2
分子量: 114.14

名称と別名

3-Methyl-2,4-pentanedione815-57-63-Methylpentane-2,4-dioneMethylacetylacetoneNSC-15756NF8ZG9V2JEDTXSID70231142RefChem:94718DTXCID70153633212-420-31,1-Diacetylethane2,4-Pentanedione, 3-methyl-

名称をさらに表示

3-メチル-2,4-ペンタンジオン3-メチルペンタン-2,4-ジオン1,1-ジアセチルエタン3-メチル-2,4-ペンタジオンメチルアセチルアセトン3-メチルアセチルアセトン3-アセチルブタン-2-オン3-メチル-2,4-ペンタンジオン, MIXTURE OF TAUTOMERS3-メチル-2,4-ペンタンジオン, 互変異性体混合物3-メチル-2,4-ペンタンジオン, mixture of tautomers, 95%3-Methyl-2,4-pentadioneDK9243-ACETYL-2-BUTANONE3-Acetylbutane-2-one3-methyl-2,4-pentyldione

MFCD00008762EINECS 212-420-3methyl acetylacetoneNSC 157563-methyl-pentane-2,4-dione3-Acetylbutan-2-one3-methyl-acetylacetone3-methyl-2,4-pentandione

データベース識別子

CAS: 815-57-6
PubChem CID: 69949
DTXSID: DTXSID70231142
ChEMBL: CHEMBL1650633
UNII: NF8ZG9V2JE
EC Number: 212-420-3
Nikkaji: J110.475F

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: 2
重原子数: 8
形式電荷: 0
複雑度: 102

実験および物理化学的性質

SpringerMaterials PropertiesDiamagnetic susceptibility

物理化学的性質

融点: -7.75 °C · -7.75°C (estimate)
沸点: 172 · 172-174 °C(lit.)
比重(密度): 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.442(lit.)
闪点: 134 °F · 134 °F
貯蔵温度: 2 · Inert atmosphere,2-8°C
酸解離定数(Pka): 1 · pK1:10.87 (25°C)
外見: clear liquid
色: Light yellow to Yellow to Green
水溶解度: 水に溶ける。
BRN: 635909 · 635909
InChI: InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3
InChIKey: GSOHKPVFCOWKPU-UHFFFAOYSA-N
SMILES: CC(=O)C(C)C(=O)C
LogP: 0.623 · 0.623 (est)
CAS データベース: 815 · 815-57-6(CAS DataBase Reference)

化学的性質

化学的特性clear colourless to yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

安全データ

wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 2914.19.0000
risk_code: 36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 3
packing_group: III
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 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3-Methyl-2,4-pentanedione involves in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands can occur.

一般的な説明Peroxynitrite promoted aerobic oxidation of 3-methyl-2,4-pentanedione has been reported. The kinetics of the reaction of OH radicals with 3-methyl-2,4-pentanedione has been investigated in the gas-phase using a pulsed laser photolysis-laser induced fluorescence technique. 3-methyl-2,4-pentanedione participates in asymmetric substitution of 1,3-diphenyl-2-propenyl acetate catalyzed by amphiphilic resin-supported monodentate phosphine ligands.