Heptane-2,6-dione supplier | CasNO.13505-34-5

Name
2,6-HEPTANEDIONE
EINECS 236-832-8
CAS No. 13505-34-5
Article Data63
CAS DataBase
Density 0.926 g/cm³
Solubility
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
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2,6-Heptanedione;
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%

: 98217-32-4
1-benzyl-2,6-dicyano-2,6-dimethylpiperidine

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With copper(II) sulfate In ethanol; water at 50℃; for 18h;	74%

: 3070-53-9
1,6-heptadiene

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With methanesulfonic acid; molybdovanadophosphate; oxygen; hydroquinone; palladium diacetate; sodium chloride In ethanol at 60℃; for 5h; Wacker-type oxidation;	69%

: 822-50-4, 1192-18-3, 13012-46-9, 134932-08-4, 2452-99-5
1,2-dimethylcyclopentane

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With carbon dioxide; oxygen; 1-hydroxy-pyrrolidine-2,5-dione; cobalt(II) acetate In acetic acid at 60℃; under 44734.5 Torr; for 6h; Product distribution / selectivity;	60%

: 1093406-29-1
(E)-6-hydroxy-3-hepten-2-one

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With cis-chloromethyl[bis(dicyclohexylphosphino)ethane]palladium(II); sodium tetrakis[(3,5-di-trifluoromethyl)phenyl]borate; cyclohexene In 1,2-dichloro-ethane at 120℃; for 18h; Inert atmosphere; Schlenk technique; Glovebox; Sealed tube;	59%

: 2873-74-7
gloutaric dichloride

: 917-54-4
methyllithium

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
Stage #1: methyllithium With manganese(ll) chloride In tetrahydrofuran at 0 - 20℃; for 1h; Stage #2: gloutaric dichloride With copper(l) chloride In tetrahydrofuran at 20℃;	52%

: 765-47-9
1,2-dimethylcyclopentene

A: 82461-31-2
1,5-dimethyl-6-oxabicyclo[3.1.0]hexane

B: 19987-14-5
1,5-dimethyl-6,7,8-trioxa-bicyclo[3.2.1]octane

C: 13505-34-5
2,6-heptandione

D: 5185-97-7
4-oxopentyl acetate

E: 13984-50-4
methyl levulinate

: 33046-20-7
1,2-dimethyl-cyclopentane-1r,2t-diol

Conditions

Conditions	Yield
With oxygen; ozone In gas for 0.166667h; Product distribution; Ambient temperature;	A 5% B 0.5% C 51% D 2% E 3% F 1%

...Expand

: 765-47-9
1,2-dimethylcyclopentene

A: 82461-31-2
1,5-dimethyl-6-oxabicyclo[3.1.0]hexane

B: 13505-34-5
2,6-heptandione

C: 626-96-0
4-oxopentanal

D: 123-76-2
levulinic acid

Conditions

Conditions	Yield
With oxygen; ozone In gas for 0.166667h; Ambient temperature; Further byproducts given;	A 5% B 51% C 9% D 5%

...Expand

: 110-43-0
n-pentyl methyl ketone

A: 13505-34-5
2,6-heptandione

B: 1703-51-1
heptane-2,5-dione

Conditions

Conditions	Yield
With sodium periodate; [(η5-pentamethylcyclopentadienyl)Ir(2-phenylpyridine(1-))Cl] In water at 23℃; for 15h; Reagent/catalyst; Inert atmosphere;	A 44% B 18%
With sodium persulfate; iron(II) sulfate In water at 80 - 85℃; for 6h;	A 27% B 23 % Turnov.
With sodium persulfate; iron(II) sulfate In water at 80 - 85℃; for 6h;	A 27 % Turnov. B 23%
With sodium persulfate; iron(II) sulfate In water at 80℃; for 6h; Yield given. Yields of byproduct given;

: 75-16-1
methylmagnesium bromide

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

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
In tetrahydrofuran at 0 - 20℃; for 2.5h;	40%
In tetrahydrofuran; diethyl ether at 0 - 25℃; for 4h; Inert atmosphere;	22.5 g

: 22592-18-3
5-heptyne-2-one

A: 13505-34-5
2,6-heptandione

B: 1703-51-1
heptane-2,5-dione

Conditions

Conditions	Yield
With sodium tetrachloroaurate dihydrate In methanol; water for 50h; Ambient temperature; Irradiation;	A 21% B 27%
With dichloro bis(acetonitrile) palladium(II) In water; acetonitrile for 1.5h; Ambient temperature; Irradiation; Yield given. Yields of byproduct given;

: 674-82-8
4-methyleneoxetan-2-one

: 50-00-0
formaldehyd

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With methanol In water at 50℃;	20%
In water

: 89941-02-6
heptane-2,6-dione dioxime

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With sulfuric acid; sodium nitrite
With cis-nitrous acid In diethyl ether

: 61390-54-3
1,7-dichloro-heptane-2,6-dione

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With acetic acid; zinc

: 72693-12-0
6-hydroxyheptan-2-one

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With chromic acid
With potassium dichromate; sulfuric acid

: 765-47-9
1,2-dimethylcyclopentene

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With tetrachloromethane; ozone bei der Hydrierung des erhaltenen Ozonids an Palladium/Calciumcarbonat in Methanol;
With potassium permanganate; water
Multi-step reaction with 2 steps 1: OsO4 / diethyl ether 2: cobalt(III) acetate / acetic acid / 25 °C / var. temp.; ΔH(excit.), -ΔS(excit.), ΔG(excit.) View Scheme

: 19550-45-9
1,2-Dimethylcyclopentan-1-ol

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With toluene-4-sulfonic acid at 125℃; Oxydation des Reaktionsgemisches mit Permanganat;

: 1193-79-9
2-acetyl-5-methylfuran

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With hydrogen; platinum at 200℃;

: 33046-19-4
cis-1,2-dimethyl-1,2-cyclopentanediol

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With dipotassium peroxodisulfate; silver nitrate
With dipotassium peroxodisulfate at 30℃; Rate constant;
With cobalt(III) acetate In acetic acid at 25℃; Kinetics; Thermodynamic data; Mechanism; var. temp.; ΔH(excit.), -ΔS(excit.), ΔG(excit.);

: 33046-20-7
1,2-dimethyl-cyclopentane-1r,2t-diol

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
With dipotassium peroxodisulfate; silver nitrate
With dipotassium peroxodisulfate at 30℃; Rate constant;
With cobalt(III) acetate In acetic acid at 25℃; Kinetics; Thermodynamic data; Mechanism; var. temp.; ΔH(excit.), ΔS(excit.), ΔG(excit.);

: 50-00-0
formaldehyd

: 141-97-9
ethyl acetoacetate

: 13505-34-5
2,6-heptandione

Conditions

Conditions	Yield
(i) aq. NaOH, (ii) /BRN= 1209228/; Multistep reaction;
With sodium hydroxide

: 13505-34-5
2,6-heptandione

: 73237-48-6
cis-2,6-dimethyltetrahydropyran

Conditions

Conditions	Yield
With trimethylsilan; trimethylsilyl trifluoromethanesulfonate In dichloromethane for 4h; 1.) 0 deg C, 4 h; 2.) room temperatures, 2 h;	99%

: 13505-34-5
2,6-heptandione

: 5969-12-0
heptane-2,6-diol

Conditions

Conditions	Yield
With sodium hydroxide; sodium tetrahydroborate In methanol; water 1.) 10-15 deg C, 1h, 2.) room temp., overnight;	98.8%
Stage #1: 2,6-heptandione With diphenylsilane; bis(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; (S,S)-2,2''-bis[(R)-1-(Et2P)ethyl]-1,1''-biferrocene In tetrahydrofuran at -30℃; for 94h; hydrosilylation; Stage #2: With methanol; potassium carbonate In tetrahydrofuran at 20℃; for 10h; methanolysis;	75%
With sodium tetrahydroborate

: 13505-34-5
2,6-heptandione

: 80121-73-9
2-(trimethylsilyl)methylallyl iodide

: 110745-07-8
(1R,5S)-1,5-Dimethyl-3-methylene-9-oxa-bicyclo[3.3.1]nonane

Conditions

Conditions	Yield
With stannous fluoride In acetonitrile Ambient temperature;	83%

: 13505-34-5
2,6-heptandione

: 65111-92-4
4,4'-Bis(dimethylamino)benzophenone hydrazone

: C41H52N8

Conditions

Conditions	Yield
With 4 A molecular sieve; acetic acid In dichloromethane for 2h;	70%

: 22288-66-0
2H,3H,4H-pyrido[1,2-a]pyrimidine-2,4-dione

: 13505-34-5
2,6-heptandione

: 1,5-dimethyl-1,5-bis(2,4-dioxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidin-3-ylidene)pentane

Conditions

Conditions	Yield
With potassium carbonate In ethanol Reflux;	70%

: 75-11-6
diiodomethane

: 13505-34-5
2,6-heptandione

: 109240-26-8
1,7-Diiodo-2,6-dimethyl-heptane-2,6-diol

Conditions

Conditions	Yield
With samarium In tetrahydrofuran at 0℃; for 0.333333h;	68%
With samarium In tetrahydrofuran at 0℃; for 0.333333h;	68%

: 13505-34-5
2,6-heptandione

: 74590-73-1
1,3-bis(trimethylsiloxy)-1-methoxybuta-1,3-diene

: 124851-46-3, 124851-48-5, 146430-69-5
(1S,5R)-1,5-Dimethyl-3-oxo-9-oxa-bicyclo[3.3.1]nonane-2-carboxylic acid methyl ester

Conditions

Conditions	Yield
With titanium tetrachloride In dichloromethane at -78℃;	68%

: 22288-66-0
2H,3H,4H-pyrido[1,2-a]pyrimidine-2,4-dione

: 13505-34-5
2,6-heptandione

: 1262236-81-6
4-aceto-3,11-dihydro-2H-1-methylpyrido[2,1-b]quinazoline-11-one

Conditions

Conditions	Yield
With potassium carbonate In ethanol Reflux;	66%

: 67-56-1
methanol

: 13505-34-5
2,6-heptandione

: 60478-96-8
1,5-dimethyl-6,8-dioxabicyclo[3.2.1]octane

Conditions

Conditions	Yield
With titanium tetrachloride In dichloromethane for 3h; Irradiation;	58.3%

: 13505-34-5
2,6-heptandione

: 107-21-1
ethylene glycol

: 15580-05-9
5-(2-methyl-1,3-dioxolan-2-yl)-2-pentanone

Conditions

Conditions	Yield
With pyridine hydrochloride In benzene for 16h; Heating;	58%

: 3587-60-8
Benzyloxymethyl chloride

: 13505-34-5
2,6-heptandione

: 92527-68-9
7-Benzyloxy-6-hydroxy-6-methyl-heptan-2-one

Conditions

Conditions	Yield
With samarium diiodide In tetrahydrofuran at 0℃; for 4h;	56%
With samarium diiodide In tetrahydrofuran Ambient temperature;	56%

: 542-05-2
acetonedicarboxylic acid

: 13505-34-5
2,6-heptandione

: (1R,5S)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-one

Conditions

Conditions	Yield
With ammonium acetate; acetic acid at 80℃; for 3h; Inert atmosphere;	55%
With sodium acetate; ammonium chloride; potassium hydroxide

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

Product Name

2,6-HEPTANEDIONE

Synthetic route

Heptane-2,6-dione Specification

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