Product Name

  • Name

    HEXAKETOCYCLOHEXANE OCTAHYDRATE 97

  • EINECS 208-412-4
  • CAS No. 527-31-1
  • Article Data5
  • CAS DataBase
  • Density 1.967 g/cm3
  • Solubility
  • Melting Point 99 °C
  • Formula C6O6
  • Boiling Point 344.7 °C at 760 mmHg
  • Molecular Weight 168.062
  • Flash Point 151.9 °C
  • Transport Information
  • Appearance beige to grey-brown powder
  • Safety 36
  • Risk Codes 20/21/22
  • Molecular Structure Molecular Structure of 527-31-1 (HEXAKETOCYCLOHEXANE OCTAHYDRATE 97)
  • Hazard Symbols HarmfulXn
  • Synonyms Triquinolyl octahydrate;Cyclohexanehexone;
  • PSA 102.42000
  • LogP -2.58540

Synthetic route

tetrahydroxy-1,4-quinone
319-89-1

tetrahydroxy-1,4-quinone

A

diphenyl telluride
1202-36-4

diphenyl telluride

B

hexaketocyclohexane
527-31-1

hexaketocyclohexane

C

toluene-4-sulfonamide
70-55-3

toluene-4-sulfonamide

Conditions
ConditionsYield
With N-(p-tolylsulfonyl)diphenyltellurimide In methanol for 0.5h; Ambient temperature;A 97%
B 88%
C 99%
...Expand
sodium tetrahydroxyquinone

sodium tetrahydroxyquinone

hexaketocyclohexane
527-31-1

hexaketocyclohexane

Conditions
ConditionsYield
With nitric acid at 40 - 50℃; for 0.166667h;80%
sodium rhodizonate dibasic
523-21-7

sodium rhodizonate dibasic

A

croconic acid
488-86-8

croconic acid

B

hexaketocyclohexane
527-31-1

hexaketocyclohexane

Conditions
ConditionsYield
With oxygen In water Rate constant; Quantum yield; Irradiation; various pH;
tetrahydroxy-benzoquinone-(1.4)

tetrahydroxy-benzoquinone-(1.4)

hexaketocyclohexane
527-31-1

hexaketocyclohexane

Conditions
ConditionsYield
With nitric acid at 10℃;
2Na(1+)*C6H2O6(2-)

2Na(1+)*C6H2O6(2-)

hexaketocyclohexane
527-31-1

hexaketocyclohexane

Conditions
ConditionsYield
With nitric acid In water at 20℃;
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4-Bromo-benzene-1,2-diamine
1575-37-7

4-Bromo-benzene-1,2-diamine

C24H9Br3N6

C24H9Br3N6

Conditions
ConditionsYield
With acetic acid Inert atmosphere; Reflux;100%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

9,10-diaminophenanthrene
53348-04-2

9,10-diaminophenanthrene

2,3,8,9,14,15-hexaazatristriphenylene

2,3,8,9,14,15-hexaazatristriphenylene

Conditions
ConditionsYield
With acetic acid at 140℃; for 24h; Heating / reflux;99%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

3,4-diaminobenzoic acid
619-05-6

3,4-diaminobenzoic acid

5,6,11,12,17,18-hexaazatrinaphthylene-2,8,14-tricarboxylic acid
872140-77-7

5,6,11,12,17,18-hexaazatrinaphthylene-2,8,14-tricarboxylic acid

Conditions
ConditionsYield
With acetic acid for 5h; Reflux;98%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2,4,5-benzenetetraamine tetrahydrochloride
4506-66-5

1,2,4,5-benzenetetraamine tetrahydrochloride

C24H18N12*6ClH

C24H18N12*6ClH

Conditions
ConditionsYield
With hydrogenchloride In ethanol; water at 160℃; for 0.75h; Microwave irradiation;98%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2-diamino-benzene
95-54-5

1,2-diamino-benzene

diquinoxalino [2,3-a:2’,3’-c] phenazine
214-83-5

diquinoxalino [2,3-a:2’,3’-c] phenazine

Conditions
ConditionsYield
With acetic acid for 5h; Reflux;94%
In methanol for 4h; Reflux;94%
In methanol at 80℃; for 3h;92%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

C22H20N2O4

C22H20N2O4

C72H48N6O12

C72H48N6O12

Conditions
ConditionsYield
With acetic acid at 100℃; for 36h;94%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4,5-di-iodo-o-phenylenediamine
76179-43-6

4,5-di-iodo-o-phenylenediamine

2,3,8,9,14,15-hexaiododiquinoxalino[2,3-a:2',3'-c]phenazine

2,3,8,9,14,15-hexaiododiquinoxalino[2,3-a:2',3'-c]phenazine

Conditions
ConditionsYield
With acetic acid at 99℃; for 12h; Product distribution / selectivity;93%
In ethanol Product distribution / selectivity;
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4,5-dimethyl-1,2-phenylenediamine
3171-45-7

4,5-dimethyl-1,2-phenylenediamine

2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthalene
23774-29-0

2,3,8,9,14,15-hexamethyl-5,6,11,12,17,18-hexaazatrinaphthalene

Conditions
ConditionsYield
In methanol at 80℃; for 3h;90%
In acetic acid at 100℃; for 24h; Inert atmosphere;85%
Stage #1: hexaketocyclohexane; 4,5-dimethyl-1,2-phenylenediamine With acetic acid at 140℃; for 24h; Heating / reflux;
Stage #2: With nitric acid In water for 2h; Heating / reflux;		84%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4,5-dibromo-1,2-diaminobenzene
49764-63-8

4,5-dibromo-1,2-diaminobenzene

2,3,8,9,14,15-hexabromo-5,6,11,12,17,18-hexaazatrinaphthylene

2,3,8,9,14,15-hexabromo-5,6,11,12,17,18-hexaazatrinaphthylene

Conditions
ConditionsYield
With acetic acid89%
With acetic acid at 140℃; for 12h; Product distribution / selectivity;76%
Stage #1: hexaketocyclohexane; 4,5-dibromo-1,2-diaminobenzene With acetic acid at 140℃; for 24h; Heating / reflux;
Stage #2: With nitric acid In water for 23h; Product distribution / selectivity; Heating / reflux;
N4,N4,N4”,N4”-tetraphenyl-[1,1’:2’,1”-terphenyl]-4,4’,4”,5’-tetraamine
1145919-78-3

N4,N4,N4”,N4”-tetraphenyl-[1,1’:2’,1”-terphenyl]-4,4’,4”,5’-tetraamine

hexaketocyclohexane
527-31-1

hexaketocyclohexane

C132H90N12

C132H90N12

Conditions
ConditionsYield
With acetic acid at 120℃; for 15h; Inert atmosphere;85%
In acetic acid at 100℃; for 24h; Inert atmosphere;72%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2-bis(hexyloxy)-4,5-diaminobenzene
86723-21-9

1,2-bis(hexyloxy)-4,5-diaminobenzene

2,3,10,11-tetrakis(hexyloxy)quinoxalino[2,3-a]phenazine-6,7-dione
1258874-22-4

2,3,10,11-tetrakis(hexyloxy)quinoxalino[2,3-a]phenazine-6,7-dione

Conditions
ConditionsYield
With formic acid at 20℃; for 2.5h;83.46%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

[1,1':2',1''-terphenyl]-4',5'-diamine
117878-22-5

[1,1':2',1''-terphenyl]-4',5'-diamine

C60H36N6
1145919-82-9

C60H36N6

Conditions
ConditionsYield
In acetic acid at 100℃; for 24h; Inert atmosphere;82%
C38H56N2O2
1033318-85-2

C38H56N2O2

hexaketocyclohexane
527-31-1

hexaketocyclohexane

C120H156N6O6
1319043-01-0

C120H156N6O6

Conditions
ConditionsYield
With acetic acid for 24h; Reflux;82%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

5,6-diamino-2-dodecylisoindoline-1,3-dione
1397682-07-3

5,6-diamino-2-dodecylisoindoline-1,3-dione

C66H81N9O6
1397682-12-0

C66H81N9O6

Conditions
ConditionsYield
With toluene-4-sulfonic acid In water; 1,2-dichloro-benzene Inert atmosphere;82%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

3,6-dicarbazol-9-yl-1,2-diaminobenzene

3,6-dicarbazol-9-yl-1,2-diaminobenzene

C96H54N12

C96H54N12

Conditions
ConditionsYield
With toluene-4-sulfonic acid; acetic acid for 12h; Reflux;82%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4-cyano-1,2-phenylenediamine
17626-40-3

4-cyano-1,2-phenylenediamine

C27H9N9

C27H9N9

Conditions
ConditionsYield
With acetic acid for 40h; Reflux;82%
With acetic acid In ethanol at 125℃; for 24h; Inert atmosphere;60%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

4,5-diamino-3,6-difluorophthalonitrile

4,5-diamino-3,6-difluorophthalonitrile

C30F6N12

C30F6N12

Conditions
ConditionsYield
With acetic acid for 2h; Inert atmosphere; Heating;82%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2-bis(octyloxy)-4,5-diaminobenzene
86723-23-1

1,2-bis(octyloxy)-4,5-diaminobenzene

2,3,10,11-tetrakis(octyloxy)quinoxalino[2,3-a]phenazine-6,7-dione
1258874-21-3

2,3,10,11-tetrakis(octyloxy)quinoxalino[2,3-a]phenazine-6,7-dione

Conditions
ConditionsYield
With formic acid at 20℃; for 2.5h;81.78%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

diaminomaleonitrile
1187-42-4

diaminomaleonitrile

dipyrazino[2,3-f:20,30-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile
105598-27-4

dipyrazino[2,3-f:20,30-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile

Conditions
ConditionsYield
In acetic acid for 2h; Heating;81%
With acetic acid for 2h; Heating;58%
In acetic acid for 2h; Heating;
With acetic acid
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,3-dibutyl-5,6-diaminobenzimidazolium iodide

1,3-dibutyl-5,6-diaminobenzimidazolium iodide

C51H63N12(3+)*3I(1-)

C51H63N12(3+)*3I(1-)

Conditions
ConditionsYield
With acetic acid at 140℃; for 24h; Schlenk technique; Inert atmosphere;81%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

N4',N4'-diphenyl-[1,1'-biphenyl]-3,4,4'-triamine

N4',N4'-diphenyl-[1,1'-biphenyl]-3,4,4'-triamine

C78H51N9

C78H51N9

Conditions
ConditionsYield
With acetic acid at 120℃; for 15h; Inert atmosphere;81%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

2,3-diaminopyrazine-5,6-dicarbonitrile
36023-58-2

2,3-diaminopyrazine-5,6-dicarbonitrile

C24N18

C24N18

Conditions
ConditionsYield
With acetic acid for 2h; Inert atmosphere; Heating;81%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2-diamine-3,6-dibromobenzene
69272-50-0

1,2-diamine-3,6-dibromobenzene

1,4,7,10,13,16-hexabromo-5,6,11,12,17,18-hexaazatrinaphthalene
1300740-03-7

1,4,7,10,13,16-hexabromo-5,6,11,12,17,18-hexaazatrinaphthalene

Conditions
ConditionsYield
Stage #1: 1,2-diamine-3,6-dibromobenzene With acetic acid In water at 50℃; for 1h; Inert atmosphere;
Stage #2: hexaketocyclohexane at 105℃; for 36h; Inert atmosphere;		80%
Stage #1: 1,2-diamine-3,6-dibromobenzene With acetic acid at 50℃; for 1h; Inert atmosphere;
Stage #2: hexaketocyclohexane With acetic acid at 110℃; for 10h; Inert atmosphere;
hexaketocyclohexane
527-31-1

hexaketocyclohexane

semicarbazide hydrochloride
563-41-7

semicarbazide hydrochloride

C9H15N9O6

C9H15N9O6

Conditions
ConditionsYield
With acetic acid for 18h; Reflux;79.6%
4,5-Dichloro-1,2-phenylenediamine
5348-42-5

4,5-Dichloro-1,2-phenylenediamine

hexaketocyclohexane
527-31-1

hexaketocyclohexane

2,3,8,9,14,15-hexachloro-5,6,11,12,17,18-hexaazatrinaphthylene
389121-44-2

2,3,8,9,14,15-hexachloro-5,6,11,12,17,18-hexaazatrinaphthylene

Conditions
ConditionsYield
Stage #1: 4,5-Dichloro-1,2-phenylenediamine; hexaketocyclohexane With acetic acid In ethanol at 140℃; for 24h; Schlenk technique; Inert atmosphere;
Stage #2: With nitric acid at 140℃; for 3h;		78%
Stage #1: 4,5-Dichloro-1,2-phenylenediamine; hexaketocyclohexane With acetic acid In ethanol at 140℃; for 24h;
Stage #2: With nitric acid for 3h; Heating; Further stages.;		59%
Stage #1: 4,5-Dichloro-1,2-phenylenediamine; hexaketocyclohexane With acetic acid In ethanol at 140℃; for 24h; Heating / reflux;
Stage #2: With nitric acid In water at 140℃; for 3h; Heating / reflux;
4,5-bis-(4-methoxyphenyl)phenylene-1,2-diamine
948031-15-0

4,5-bis-(4-methoxyphenyl)phenylene-1,2-diamine

hexaketocyclohexane
527-31-1

hexaketocyclohexane

C66H48N6O6
948031-13-8

C66H48N6O6

Conditions
ConditionsYield
In acetic acid at 100℃; for 24h; Inert atmosphere;78%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

2,3-diaminomaleonitrile
18514-52-8

2,3-diaminomaleonitrile

dipyrazino[2,3-f:20,30-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile
105598-27-4

dipyrazino[2,3-f:20,30-h]quinoxaline-2,3,6,7,10,11-hexacarbonitrile

Conditions
ConditionsYield
Stage #1: hexaketocyclohexane; 2,3-diaminomaleonitrile In acetic acid for 2h; Reflux;
Stage #2: With nitric acid at 100℃; for 3h;		77%
With acetic acid for 2h; Reflux;55%
Stage #1: hexaketocyclohexane; 2,3-diaminomaleonitrile With acetic acid for 2h; Reflux;
Stage #2: With nitric acid at 100℃; for 3h;		50%
hexaketocyclohexane
527-31-1

hexaketocyclohexane

1,2-bis(hexyloxy)-4,5-diaminobenzene
86723-21-9

1,2-bis(hexyloxy)-4,5-diaminobenzene

2,3,8,9,14,15-hexakis(hexyloxy)diquinoxalino[2,3-a:2',3'-c]phenazine

2,3,8,9,14,15-hexakis(hexyloxy)diquinoxalino[2,3-a:2',3'-c]phenazine

Conditions
ConditionsYield
With acetic acid In ethanol Heating;75%
With acetic acid In ethanol for 24h; Heating;

Hexaketocyclohexane octahydrate Specification

The 1,2,3,4,5,6-Cyclohexanehexone, with the CAS registry number 527-31-1, is also known as Triquinolyl octahydrate and Cyclohexanehexone. It belongs to the product categories of C3 to C6; Carbonyl Compounds; Ketones. Its EINECS registry number is 208-412-4. This chemical's molecular formula is C6O6 and molecular weight is 168.0606. What's more, both its IUPAC name and systematic name are the same which is called Cyclohexane-1,2,3,4,5,6-hexone. Its appearance is beige to grey-brown powder. When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health. It is harmful if you inhaled, contacted with skin or swallowed. Therefore, you should wear suitable protective clothing.

Physical properties about 1,2,3,4,5,6-Cyclohexanehexone are: (1)ACD/LogP: -3.12; (2)#of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.12; (4)ACD/LogD (pH 7.4): -3.12; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 102.42 Å2; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 28.45 cm3; (15)Molar Volume: 85.4 cm3; (16)Surface Tension: 102.2 dyne/cm; (17)Density: 1.967 g/cm3; (18)Flash Point: 151.9 °C; (19)Enthalpy of Vaporization: 58.86 kJ/mol; (20)Boiling Point: 344.7 °C at 760 mmHg; (21)Vapour Pressure: 6.49E-05 mmHg at 25 °C; (22)Melting Point: 99 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C1C(=O)C(=O)C(=O)C(=O)C1=O
(2) InChI: InChI=1/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9
(3) InChIKey: PKRGYJHUXHCUCN-UHFFFAOYAM

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