CAS No.13505-34-5,2,6-HEPTANEDIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	13505-34-5
Name:	2,6-HEPTANEDIONE
Article Data:	63

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

Synthetic route

: 35490-06-3
tert-butyl 2-acetyl-5-oxohexanoate

: 13505-34-5
2,6-heptandione

Conditions

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

Conditions	Yield
In tetrachloromethane for 10h; Heating;	96%

: 259236-21-0
N1,N5-dimethoxy-N1,N5-dimethylglutaramide

: 13505-34-5
2,6-heptandione

Conditions

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

Conditions	Yield
With (cyclohexylisocyanide)gold(I) chloride; water; potassium tetrakis(pentafluorophenyl)borate In methanol at 20℃; for 48h;	95%
With AuClC33H53OP; C33H53OPAuCl; 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

Conditions	Yield
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

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

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

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

Conditions	Yield
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

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%

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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.

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