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Heptane-2,6-dione

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Name

Heptane-2,6-dione

EINECS 236-832-8
CAS No. 13505-34-5 Density 0.926 g/cm3
PSA 34.14000 LogP 1.33470
Solubility N/A Melting Point 33.5°C
Formula C7H12O2 Boiling Point 212.5 °C at 760 mmHg
Molecular Weight 128.171 Flash Point 76.1 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 13505-34-5 (2,6-HEPTANEDIONE) Hazard Symbols N/A
Synonyms

2,6-Heptanedione;

Article Data 63

Heptane-2,6-dione Synthetic route

35490-06-3

tert-butyl 2-acetyl-5-oxohexanoate

13505-34-5

2,6-heptandione

Conditions
ConditionsYield
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
ConditionsYield
In tetrachloromethane for 10h; Heating;96%
259236-21-0

N1,N5-dimethoxy-N1,N5-dimethylglutaramide

13505-34-5

2,6-heptandione

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With triphenylphosphine In dichloromethane for 2h; Ambient temperature;94%
2396-63-6

hepta-1,6-diyne

A

1193-18-6

3-methylcyclohexen-2-one

B

13505-34-5

2,6-heptandione

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With perchloric acid In diethyl ether for 1h; Ambient temperature;81.9%
With sulfuric acid
With sulfuric acid
2873-74-7

gloutaric dichloride

75-16-1

methylmagnesium bromide

13505-34-5

2,6-heptandione

Conditions
ConditionsYield
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%

Heptane-2,6-dione 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.

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.

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

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