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Cas Database |
| Name |
3,6-Octanedione |
EINECS | 922-430-6 |
| CAS No. | 2955-65-9 | Density | 0.918 g/cm3 |
| PSA | 34.14000 | LogP | 1.72480 |
| Solubility | N/A | Melting Point |
34-36℃ |
| Formula | C8H14O2 | Boiling Point | 227.3 °C at 760 mmHg |
| Molecular Weight | 142.198 | Flash Point | 82.4 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
octane-3,6-dione; |
Article Data | 31 |
3,6-Octanedione Synthetic route
- 187873-44-5
1-Ethyl-2-vinyl-cyclobutane-1,2-diol
- 2955-65-9
octane-3,6-dione
| Conditions | Yield |
|---|---|
| at 315℃; for 2h; | 100% |
- 101567-53-7
oct-4-ene-3,6-dione
- 2955-65-9
octane-3,6-dione
| Conditions | Yield |
|---|---|
| With hydrogen; palladium on activated charcoal In methanol for 2h; | 97% |
| With hydrogen; palladium on activated charcoal In methanol |
- 85796-31-2
bis (ethyl-2 dioxolanne-1,3 yl-2)-1,2 ethane
- 2955-65-9
octane-3,6-dione
| Conditions | Yield |
|---|---|
| With sulfuric acid In 1,4-dioxane for 3h; Ambient temperature; | 82% |
- 24434-07-9
oct-4-yne-3,6-diol
- 2955-65-9
octane-3,6-dione
| Conditions | Yield |
|---|---|
| IrH5(P-(i-Pr)3)2 In toluene for 70h; Heating; | 81% |
| With IrH5(P-(i-Pr)3)2 In toluene at 110℃; for 70h; further reagents (Pd2(dibenzylideneacetone)3*CHCl3, Bu3P); | 81% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-penten-3-one; 1-Nitropropane With potassium carbonate In water at 20℃; for 3h; Michael addition; Stage #2: With dihydrogen peroxide; potassium carbonate In water at 20℃; Nef reaction; | A 72% B n/a C n/a |
| Conditions | Yield |
|---|---|
| With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; triethylamine at 88℃; for 8h; | 63% |
| Conditions | Yield |
|---|---|
| With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; triethylamine In ethanol for 21h; Heating; | 58% |
| With TEA; 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride at 88℃; for 8h; | 34 g |
- 925-90-6
ethylmagnesium bromide
- 243988-27-4
N1,N4-dimethoxy-N1,N4-dimethylsuccinamide
- 2955-65-9
octane-3,6-dione
| Conditions | Yield |
|---|---|
| Stage #1: ethylmagnesium bromide; N1,N4-dimethoxy-N1,N4-dimethylsuccinamide In diethyl ether at 20℃; for 12h; Stage #2: With ammonium chloride In diethyl ether | 58% |
- 187873-44-5
1-Ethyl-2-vinyl-cyclobutane-1,2-diol
A
- 2955-65-9
octane-3,6-dione
B
- 58016-17-4
Ethyl-2 vinyl-2 cyclobutanon
| Conditions | Yield |
|---|---|
| at 220℃; for 0.25h; | A 50% B 50% |
| Conditions | Yield |
|---|---|
| Stage #1: diiodomethane With diethylzinc; trifluoroacetic acid In dichloromethane at 0℃; for 0.5h; Stage #2: 3,5-heptanedione In dichloromethane at 20℃; for 5h; | 45% |
3,6-Octanedione Specification
The 3,6-Octanedione, with the CAS registry number 2955-65-9, has the systematic name of octane-3,6-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C8H14O2.
The characteristics of 3,6-Octanedione are as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.79; (4)ACD/LogD (pH 7.4): 0.79; (5)ACD/BCF (pH 5.5): 2.36; (6)ACD/BCF (pH 7.4): 2.36; (7)ACD/KOC (pH 5.5): 64.29; (8)ACD/KOC (pH 7.4): 64.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 39.17 cm3; (15)Molar Volume: 154.8 cm3; (16)Polarizability: 15.52×10-24cm3; (17)Surface Tension: 29.4 dyne/cm; (18)Density: 0.918 g/cm3; (19)Flash Point: 82.4 °C; (20)Enthalpy of Vaporization: 46.39 kJ/mol; (21)Boiling Point: 227.3 °C at 760 mmHg; (22)Vapour Pressure: 0.078 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(CC)CCC(=O)CC
(2)InChI: InChI=1/C8H14O2/c1-3-7(9)5-6-8(10)4-2/h3-6H2,1-2H3
(3)InChIKey: CVZGUJMLZZTPKH-UHFFFAOYAG
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