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| CAS No.: | 13505-34-5 |
|---|---|
| Name: | 2,6-HEPTANEDIONE |
| Article Data: | 63 |
| Molecular Structure: | |
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| Formula: | C7H12O2 |
| Molecular Weight: | 128.171 |
| Synonyms: | 2,6-Heptanedione; |
| EINECS: | 236-832-8 |
| Density: | 0.926 g/cm3 |
| Melting Point: | 33.5°C |
| Boiling Point: | 212.5 °C at 760 mmHg |
| Flash Point: | 76.1 °C |
| PSA: | 34.14000 |
| LogP: | 1.33470 |
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- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 35490-06-3
tert-butyl 2-acetyl-5-oxohexanoate
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid at 20℃; for 0.5h; | 98% |
- 109139-09-5
2-tert-Butylperoxy-1,2-dimethyl-cyclopentanol
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| In tetrachloromethane for 10h; Heating; | 96% |
- 259236-21-0
N1,N5-dimethoxy-N1,N5-dimethylglutaramide
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With ethylmagnesium bromide In tetrahydrofuran; diethyl ether at 0 - 20℃; for 2h; | 96% |
| With methylmagnesium bromide In tetrahydrofuran; diethyl ether at 20℃; for 4h; Cooling with ice; | 20.3 g |
- 2396-63-6
hepta-1,6-diyne
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With (cyclohexylisocyanide)gold(I) chloride; water; potassium tetrakis(pentafluorophenyl)borate In methanol at 20℃; for 48h; | 95% |
| With AuCl*C33H53OP; C33H53OP*AuCl; water; silver trifluoromethanesulfonate In methanol at 80℃; for 24h; | 89% |
- 156644-17-6
6-Hydroperoxy-6-methoxy-2-heptanone
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With triphenylphosphine In dichloromethane for 2h; Ambient temperature; | 94% |
| Conditions | Yield |
|---|---|
| With silica-supported HgSO4/H2SO4/H2O In dichloromethane at 40℃; for 6h; | A 85% B 7% |
- 412033-47-7
heptane-2,2,6,6-tetracarboxylic acid
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| Stage #1: heptane-2,2,6,6-tetracarboxylic acid With ammonia In methanol at 20℃; for 10h; Electrochemical reaction; Stage #2: With hydrogenchloride In water at 20℃; | 85% |
| Stage #1: heptane-2,2,6,6-tetracarboxylic acid With ammonia In methanol at 20℃; Stage #2: With hydrogenchloride In water at 20℃; | 85% |
- 97388-60-8
2,6-diisocyano-2,6-ditosylheptane
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With hydrogenchloride In diethyl ether; dichloromethane for 0.25h; Ambient temperature; | 82% |
- 15580-05-9
5-(2-methyl-1,3-dioxolan-2-yl)-2-pentanone
- 13505-34-5
2,6-heptandione
| Conditions | Yield |
|---|---|
| With perchloric acid In diethyl ether for 1h; Ambient temperature; | 81.9% |
| With sulfuric acid | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| Stage #1: methylmagnesium bromide With tributylphosphine In tetrahydrofuran at 20℃; for 0.333333h; Stage #2: gloutaric dichloride In tetrahydrofuran at -40℃; for 0.333333h; | 75% |
- Total:34 Page 1 of 1 1
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Specification
This chemical is called Heptane-2,6-dione, and its systematic name is 2,6-heptanedione. With the molecular formula of C7H12O2, its molecular weight is 128.17. The CAS registry number of this chemical is 13505-34-5.
Other characteristics of the Heptane-2,6-dione can be summarised as followings: (1)ACD/LogP: -0.01; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.01; (4)ACD/LogD (pH 7.4): -0.01; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.63; (8)ACD/KOC (pH 7.4): 23.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.413; (14)Molar Refractivity: 34.53 cm3; (15)Molar Volume: 138.3 cm3; (16)Polarizability: 13.69×10-24cm3; (17)Surface Tension: 28.9 dyne/cm; (18)Density: 0.926 g/cm3; (19)Flash Point: 76.1 °C; (20)Enthalpy of Vaporization: 44.88 kJ/mol; (21)Boiling Point: 212.5 °C at 760 mmHg; (22)Vapour Pressure: 0.173 mmHg at 25°C.
Production method of this chemical: The Heptane-2,6-dione could be obtained by the reactant of 5-(2-methyl-[1,3]dioxolan-2-yl)-pentan-2-one. This reaction needs the reagent of 60 percent aq. HClO4, and the solvent of diethyl ether. The yield is 81.9 %. In addition, this reaction should be taken for 1 hour at ambient temperature.
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Uses of this chemical: The Heptane-2,6-dione could react with methanol, and obtain the 1,5-dimethyl-6,8-dioxa-bicyclo[3.2.1]octane. This reaction needs the reagent of TiCl4, and the solvent of CH2Cl2. The yield is 58.3 %. In addition, this reaction should be taken for 3 hours. The other condition is irradiation.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(C)CCCC(=O)C
2.InChI: InChI=1/C7H12O2/c1-6(8)4-3-5-7(2)9/h3-5H2,1-2H3
3.InChIKey: VAIFYHGFLAPCON-UHFFFAOYAO