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| CAS No.: | 3002-24-2 |
|---|---|
| Name: | 2,4-Hexanedione |
| Article Data: | 37 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H10O2 |
| Molecular Weight: | 114.144 |
| Synonyms: | NSC 88937;Propionylacetone;Acetone, propionyl-; |
| EINECS: | 221-094-1 |
| Density: | 0.937 g/cm3 |
| Melting Point: | 240-241℃ |
| Boiling Point: | 161.225 °C at 760 mmHg |
| Flash Point: | 53.59 °C |
| Appearance: | clear colourless to yellow liquid |
| Transport Information: | UN 1224 |
| PSA: | 34.14000 |
| LogP: | 0.94460 |
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| Conditions | Yield |
|---|---|
| In diethyl ether at -78℃; for 0.0166667h; | 58% |
| Conditions | Yield |
|---|---|
| With methanol; sulfuric acid; mercury(II) sulfate | |
| With mercury dichloride at 100℃; |
| Conditions | Yield |
|---|---|
| With sulfuric acid |
- 802294-64-0
propionic acid
- 3002-24-2
hexane-2,4-dione
| Conditions | Yield |
|---|---|
| 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; |
| Conditions | Yield |
|---|---|
| With sodium | |
| With sodium unter Kuehlung durch eine Kaeltemischung von Eis und Kochsalz; | |
| With sodium at 0 - 20℃; Inert atmosphere; | 200 mg |
| Conditions | Yield |
|---|---|
| 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 | Yield |
|---|---|
| at 24℃; Equilibrium constant; |
- 20822-39-3
4-ethoxy-hex-3-en-1-yne
- 3002-24-2
hexane-2,4-dione
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| (i) BF3, (ii) aq. NaOAc; Multistep reaction; |
| Conditions | Yield |
|---|---|
| In ammonia |
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Chemistry
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
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. |
Safety Profile
RIDADR: 1224
HazardClass: 3.2
PackingGroup: III
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.