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2,4-Hexanedione

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Name

2,4-Hexanedione

EINECS 221-094-1
CAS No. 3002-24-2 Density 0.937 g/cm3
PSA 34.14000 LogP 0.94460
Solubility N/A Melting Point 240-241℃
Formula C6H10O2 Boiling Point 161.225 °C at 760 mmHg
Molecular Weight 114.144 Flash Point 53.59 °C
Transport Information UN 1224 Appearance clear colourless to yellow liquid
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 3002-24-2 (2,4-Hexanedione) Hazard Symbols N/A
Synonyms

NSC 88937;Propionylacetone;Acetone, propionyl-;

Article Data 37

2,4-Hexanedione Synthetic route

82958-29-0

lithio potassio acetone

105-37-3

Ethyl propionate

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
In diethyl ether at -78℃; for 0.0166667h;58%
2809-69-0

2,4-hexadiyne

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
With methanol; sulfuric acid; mercury(II) sulfate
With mercury dichloride at 100℃;
2809-69-0

2,4-hexadiyne

A

3002-24-2

hexane-2,4-dione

B

10575-41-4

hex-4-yn-3-one

Conditions
ConditionsYield
With sulfuric acid
802294-64-0

propionic acid

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
With tetrachlorosilane; benzene Erhitzen des Reaktionsgemisches mit Acetessigsaeure-aethylester unter Zusatz von Magnesiumoxid und Kupfer(II)-acetat auf 165-170grad und anschliessenden Behandeln mit wss.Schwefelsaeure;
141-78-6

ethyl acetate

78-93-3

butanone

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
With sodium
With sodium unter Kuehlung durch eine Kaeltemischung von Eis und Kochsalz;
With sodium at 0 - 20℃; Inert atmosphere;200 mg
105-37-3

Ethyl propionate

67-64-1

acetone

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
With sodium hydride; benzene at 0 - 5℃;
With sodium hydride In diethyl ether
With sulfuric acid; sodium hydride 1.) diethyl ether, 40-50 deg C, 1h, then room temp., overnight;; Multistep reaction;
34136-00-0

hexane-2,4-dione 2-enol tautomer

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
at 24℃; Equilibrium constant;
20822-39-3

4-ethoxy-hex-3-en-1-yne

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
With sulfuric acid
108-24-7

acetic anhydride

78-93-3

butanone

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
(i) BF3, (ii) aq. NaOAc; Multistep reaction;

pentane-2,4-dione; disodium bis-enolate

74-88-4

methyl iodide

3002-24-2

hexane-2,4-dione

Conditions
ConditionsYield
In ammonia

2,4-Hexanedione Chemical Properties

Molecule structure of 2,4-Hexanedione (CAS NO.3002-24-2):

IUPAC Name: Hexane-2,4-dione 
Molecular Weight: 114.1424 g/mol
Molecular Formula: C6H10O2 
Density: 0.936 g/cm3 
Boiling Point: 161.2 °C at 760 mmHg 
Flash Point: 53.6 °C
Index of Refraction: 1.405
Molar Refractivity: 29.9 cm3
Molar Volume: 121.8 cm3
Surface Tension: 28.3 dyne/cm 
Enthalpy of Vaporization: 39.78 kJ/mol
Vapour Pressure: 2.3 mmHg at 25 °C
XLogP3-AA: 0.3
H-Bond Acceptor: 2
Rotatable Bond Count: 3
Tautomer Count: 8
Exact Mass: 114.06808
MonoIsotopic Mass: 114.06808
Topological Polar Surface Area: 34.1
Heavy Atom Count: 8
Canonical SMILES: CCC(=O)CC(=O)C
InChI: InChI=1S/C6H10O2/c1-3-6(8)4-5(2)7/h3-4H2,1-2H3
InChIKey: NDOGLIPWGGRQCO-UHFFFAOYSA-N
EINECS: 221-094-1
Product Categories: Organics

2,4-Hexanedione Toxicity Data With Reference

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 221, 1954.

2,4-Hexanedione Safety Profile

RIDADR: 1224
HazardClass: 3.2
PackingGroup: III

2,4-Hexanedione Specification

 2,4-Hexanedione (CAS NO.3002-24-2) is also named as 4-01-00-03687 (Beilstein Handbook Reference) ; AI3-19251 ; Acetone, propionyl- ; BRN 1071471 ; NSC 88937 ; Propionylacetone . 2,4-Hexanedione (CAS NO.3002-24-2) is clear colourless to yellow liquid.

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