3,6-Octanedione supplier | CasNO.2955-65-9

Name
3,6-OCTANDIONE
EINECS 922-430-6
CAS No. 2955-65-9
Article Data31
CAS DataBase
Density 0.918 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms octane-3,6-dione;
PSA 34.14000
LogP 1.72480

Synthetic route

: 187873-44-5
1-Ethyl-2-vinyl-cyclobutane-1,2-diol

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
at 315℃; for 2h;	100%

: 101567-53-7
oct-4-ene-3,6-dione

: 2955-65-9
octane-3,6-dione

Conditions

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

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

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%

: 1629-58-9
4-penten-3-one

: 108-03-2
1-Nitropropane

A: 2955-65-9
octane-3,6-dione

B: (2S,5R)-2,5-Diethyl-tetrahydro-furan-2,5-diol

: (2R,5R)-2,5-Diethyl-tetrahydro-furan-2,5-diol

Conditions

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

...Expand

: 1629-58-9
4-penten-3-one

: 692-29-5
Succinic semialdehyde

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With 3-benzyl-5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium chloride; triethylamine at 88℃; for 8h;	63%

: 1629-58-9
4-penten-3-one

: 123-38-6
propionaldehyde

: 2955-65-9
octane-3,6-dione

Conditions

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

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

Conditions	Yield
at 220℃; for 0.25h;	A 50% B 50%

: 75-11-6
diiodomethane

: 7424-54-6
3,5-heptanedione

: 2955-65-9
octane-3,6-dione

Conditions

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%

: 60-29-7
diethyl ether

: 22692-57-5
N,N,N',N'-tetraethylsuccinamide

: 925-90-6
ethylmagnesium bromide

A: 2955-65-9
octane-3,6-dione

B: 82272-17-1
4-oxo-hexanoic acid diethylamide

...Expand

: 82272-17-1
4-oxo-hexanoic acid diethylamide

: 925-90-6
ethylmagnesium bromide

A: 112972-36-8
2,2,5-triethyl-2,3-dihydro-furan

B: 2955-65-9
octane-3,6-dione

C: 124009-01-4
1-(N,N-diethyl)-4-ethyl-4-hydroxyhexanamide

...Expand

: 82272-17-1
4-oxo-hexanoic acid diethylamide

: 925-90-6
ethylmagnesium bromide

: 2955-65-9
octane-3,6-dione

: 7497-63-4
ethyl 4-(N,N-diethylaminocarbonyl)propanoate

: 925-90-6
ethylmagnesium bromide

A: 2955-65-9
octane-3,6-dione

B: 82272-17-1
4-oxo-hexanoic acid diethylamide

Conditions

Conditions	Yield
With diethyl ether

...Expand

: 22692-57-5
N,N,N',N'-tetraethylsuccinamide

: 925-90-6
ethylmagnesium bromide

: 2955-65-9
octane-3,6-dione

: 22692-57-5
N,N,N',N'-tetraethylsuccinamide

: 925-90-6
ethylmagnesium bromide

A: 2955-65-9
octane-3,6-dione

B: 82272-17-1
4-oxo-hexanoic acid diethylamide

Conditions

Conditions	Yield
With diethyl ether

...Expand

: 123-38-6
propionaldehyde

: 74-86-2
acetylene

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With dibenzoyl peroxide

: 2,2,9,9-tetramethyl-4,7-dioxo-3,8-dioxa-decanedioyl chloride

: 999-75-7
ethylzinc iodide

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
Verseifen des entstandenen Reaktionsprodukts mit salzsaeurehaltigem Methanol;

: 58016-10-7
2-ethyl-2-hydroxy-cyclobutanone

: 3536-96-7
vinylmagnesium chloride

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
(i) THF, (ii) (thermolysis); Multistep reaction;

: 6125-75-3
N-cyclohexylbutylidene-2-imine

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
(i) LDA, THF, (ii) I2, (iii) aq. HCl; Multistep reaction;

: 6651-40-7
2-(trimethylsilyloxy)-1-butene

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With silver(l) oxide In dimethyl sulfoxide

: 78-93-3
butanone

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
(i) nBuLi, iPr2NH, THF, hexane, (ii) CuCl2, DMF; Multistep reaction;

: 112945-36-5
6-hydroxy-octan-3-one

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With sodium dichromate; sulfuric acid In water

: 111-66-0
oct-1-ene

: 78-93-3
butanone

A: 1534-27-6
3-dodecanone

B: 2955-65-9
octane-3,6-dione

C: 1534-28-7
3-methyl-2-undecanone

D: 112919-31-0
(E)-Dodec-5-en-3-one

E: 112919-26-3
(E)-dodec-6-en-3-one

F: 112919-28-5
(6R*)-5-acetoxy-3-dodecanone

Conditions

Conditions	Yield
With potassium acetate; manganese triacetate In acetic acid at 80℃; for 2.5h; Product distribution;

...Expand

: C24H34N4

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With oxalic acid Heating; Yield given;

: 1,2-bis-(2-ethyl-4,4-dimethyl-5-oxo-[1,3]dioxolan-2-yl)-ethane

hydrochloric acid containing methanol: hydrochloric acid containing methanol

: 2955-65-9
octane-3,6-dione

: 925-90-6
ethylmagnesium bromide

1-methyl-2-ethyl-Δ2-pyrrolone-(5): 1-methyl-2-ethyl-Δ2-pyrrolone-(5)

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With diethyl ether

: 74-85-1
ethene

carbon monoxide: carbon monoxide

: 2955-65-9
octane-3,6-dione

Conditions

Conditions	Yield
With sodium carbonate; potassium tetracyanonickelate(II) at 150℃; under 125036 Torr;

: 67-56-1
methanol

: 74-85-1
ethene

: 201230-82-2
carbon monoxide

A: 554-12-1
propanoic acid methyl ester

B: 2955-65-9
octane-3,6-dione

C: 106-65-0
Dimethyl succinate

D var. higher copolymers: var. higher copolymers

Conditions

Conditions	Yield
With Pd(MeCN)2(O3STol)2; bis-diphenylphosphinomethane at 115℃; under 33752.7 Torr; for 0.25h; Product distribution; copolymerization; var. reactants; other temp., pressure and reaction time;

...Expand

: 2955-65-9
octane-3,6-dione

: 109-73-9
N-butylamine

: 123147-21-7
1-butyl-2,5-diethylpyrrole

Conditions

Conditions	Yield
With montmorrillonite K10 for 24h; Ambient temperature;	95%

: 2955-65-9
octane-3,6-dione

: 20439-47-8
(1R,2R)-1,2-diaminocyclohexane

: (1R,2R)-2-(2,5-diethyl-pyrrol-1-yl)cyclohexylamine

Conditions

Conditions	Yield
With acetic acid In methanol at 50℃;	95%

: 2955-65-9
octane-3,6-dione

: 107-15-3
ethylenediamine

: 123147-22-8
ethylenebis-(2,5-diethylpyrrole)

Conditions

Conditions	Yield
With montmorrillonite K10 for 120h; Ambient temperature;	94%

: 107-10-8
propylamine

: 2955-65-9
octane-3,6-dione

: 123147-20-6
1-propyl-2,5-diethylpyrrole

Conditions

Conditions	Yield
With montmorrillonite K10 for 24h; Ambient temperature; further alkylamines;	90%
With montmorrillonite K10 for 24h; Ambient temperature;	90%

: 2955-65-9
octane-3,6-dione

: 101690-16-8
3-hydrazino-6-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)pyridazine

: (2,5-Diethyl-pyrrol-1-yl)-[6-(3,5-dimethyl-[1,2,4]triazol-1-yl)-pyridazin-3-yl]-amine

Conditions

Conditions	Yield
With acetic acid at 70℃; for 1h;	88%

: 2955-65-9
octane-3,6-dione

: 88-17-5
2-(trifluoromethyl)benzenamine

: 1428183-74-7
2,5-diethyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrrole

Conditions

Conditions	Yield
With silica gel; toluene-4-sulfonic acid at 90℃; for 3h; Paal-Knorr Pyrrole Synthesis; Reflux;	80%

: 2955-65-9
octane-3,6-dione

: 13141-38-3
2-phenylethynylaniline

: 2,5-diethyl-1-(2-(phenylethynyl)phenyl)-1H-pyrrole

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In dichloromethane at 20℃; for 48h; Schlenk technique; Inert atmosphere;	57%

: 60176-19-4
1-amino-4-(2,5-dimethylpyrrol-1-yl)benzene

: 2955-65-9
octane-3,6-dione

: 136814-89-6
1-(2,5-diethylpyrrol-1-yl)-4-(2,5-dimethylpyrrol-1-yl)benzene

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 1h; Heating;	52%

: 2955-65-9
octane-3,6-dione

: 5069-23-8
2,5-diethyl-thiophene

Conditions

Conditions	Yield
With Lawessons reagent In toluene for 1h; Heating;	49%

: 2955-65-9
octane-3,6-dione

: 106-50-3
1,4-phenylenediamine

: 136814-88-5
1,4-bis(2,5-diethylpyrrol-1-yl)benzene

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 1h; Heating;	49%

: 2955-65-9
octane-3,6-dione

: 1015765-47-5
ethyl 5-amino-1-(3,4-dichlorophenyl)-4-methyl-1H-pyrazole-3-carboxylate

: 1345992-71-3
ethyl 1-(3,4-dichlorophenyl)-5-(2,5-diethyl-1H-pyrrol-1-yl)-4-methyl-1H-pyrazole-3-carboxylate

Conditions

Conditions	Yield
With acetic acid at 110℃; for 1h;	41%

: 2955-65-9
octane-3,6-dione

: 4001-73-4
2-Bromobenzamide

: C15H16BrNO

Conditions

Conditions	Yield
With toluene-4-sulfonic acid In toluene Inert atmosphere; Dean-Stark; Reflux;	15%

: 2955-65-9
octane-3,6-dione

A: 3,6-diethyl-1,4,5,6-tetrahydro-pyridazine

B: 82782-01-2
3,6-diethylpyridazine

Conditions

Conditions	Yield
With acetic acid; hydrazine
With acetic acid; hydrazine

: 2955-65-9
octane-3,6-dione

: 766-95-0
2,5-diethyl-pyrrole

Conditions

Conditions	Yield
With ammonia at 140℃;
With ethanol; ammonia

: 2955-65-9
octane-3,6-dione

: 41496-77-9
3-ethyl-2-methyl-cyclopent-2-enone

Conditions

Conditions	Yield
With potassium hydroxide

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

Product Name

3,6-OCTANDIONE

Synthetic route

3,6-Octanedione Specification

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