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

Overview

structure in first source

Names & identifiers

Preferred name: 3-Methyl-2,4-pentanedione
IUPAC: 3-methylpentane-2,4-dione
English name: 3-METHYL-2,4-PENTANEDIONE
Molecular formula: C6H10O2
Molecular weight: 114.14

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 8
Formal charge: 0
Complexity: 102

Experimental & physicochemical properties

SpringerMaterials PropertiesDiamagnetic susceptibility

Physicochemical properties

Melting point: -7.75 °C · -7.75°C (estimate)
Boiling point: 172 · 172-174 °C(lit.)
Density: 0.981 g/mL · 0.981 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.442(lit.)
Flash point: 134 °F · 134 °F
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 1 · pK1:10.87 (25°C)
form: clear liquid
color: Light yellow to Yellow to Green
Water Solubility: Soluble in water.
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 DataBase Reference: 815 · 815-57-6(CAS DataBase Reference)
FDA UNII: 8 ZG9V2JE · NF8ZG9V2JE
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
RIDADR: 1224 · UN 1224 3/PG 3
WGK Germany: 3 · 3
HS Code: 2914.19 · 2914.19.0000
HazardClass: 3 · 3
PackingGroup: III
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

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

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 1224 3/PG 3
hs_code: 2914.19.0000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
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)
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-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 DescriptionPeroxynitrite 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.