3-Methyl-2,4-pentanedione

3-Methyl-2,4-pentadione · 3-METHYLPENTANE-2,4-DIONE · DK924 · 1,1-DIACETYLETHANE · METHYLACETYLACETONE · 3-ACETYL-2-BUTANONE · 3-ACETYLBUTAN-2-ONE · 3-Acetylbutane-2-one

https://huagongshe.com/en/chemical/69949

3-Methyl-2,4-pentanedione molecular structure

Identifiers & Physical Properties

CAS No.	815-57-6
Molecular formula	C6H10O2
Average molar mass	114.14 g/mol
Monoisotopic mass	114.06807956 g/mol
SMILES	CC(=O)C(C)C(C)=O
InChIKey	GSOHKPVFCOWKPU-UHFFFAOYSA-N
PubChem CID	69949
ChEMBL	CHEMBL1650633
EC No.	212-420-3
DTXSID	DTXSID70231142

Chemical & Physical Properties

XLogP	0.4
Topological polar surface area	34.1
Hydrogen bond donors	0
Hydrogen bond acceptors	2
Rotatable bonds	2
Heavy atoms	8
Formal charge	0
Complexity	102
SpringerMaterials Properties	Diamagnetic susceptibility
Melting point	-7.75°C (estimate)
Boiling point	172-174 °C(lit.)
Density	0.981 g/mL at 25 °C(lit.)
Refractive index	n20/D 1.442(lit.)
Flash point	134 °F
Storage conditions	Inert atmosphere,2-8°C
pKa (acidity coefficient)	pK1:10.87 (25°C)
Physical state	clear liquid
Color	Light yellow to Yellow to Green
Solubility	Soluble in water.
BRN	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 (partition coefficient)	0.623 (est)
CAS DataBase Reference	815-57-6(CAS DataBase Reference)
FDA UNII	NF8ZG9V2JE
UNSPSC Code	12352100
NACRES	NA.22
GHS pictogram	GHS02,GHS07
Signal word	Warning
GHS hazard statements	H226-H315-H319-H335
GHS precautionary statements	P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
Target organs	Respiratory system
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard symbols	Xi
Risk statements (R)	36/37/38
Safety statements (S)	26-36/37/39
UN transport number	UN 1224 3/PG 3
Water hazard class (WGK)	3
Customs code	2914.19.0000
Hazard class	3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Packing group	III
Storage class	3 - Flammable liquids
Limited quantities	5.0 L (1.3 gallons) (liquid)
Excepted quantities	Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & Regulations

GHS precautionary statements
GHS classification	WarningH226 (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.
Hazard Classes and Categories	Flam. Liq. 3 (100%)
Personal protective equipment (PPE)	Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Water hazard class (WGK)	3
UN transport number	UN 1224 3/PG 3
Customs code	2914.19.0000
Risk statements (R)	36/37/38
Signal word	Warning
GHS pictogram	GHS02,GHS07
Hazard symbols	Xi
Safety statements (S)	26-36/37/39
Hazard class	3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Storage class	3 - Flammable liquids
Packing group	III
Target organs	Respiratory system
GHS hazard statements	H226-H315-H319-H335
Limited quantities	5.0 L (1.3 gallons) (liquid)
Excepted quantities	Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Applications & Uses

Uses

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.

General Description

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.