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Hexaketocyclohexane octahydrate

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Name

Hexaketocyclohexane octahydrate

EINECS 208-412-4
CAS No. 527-31-1 Density 1.967 g/cm3
PSA 102.42000 LogP -2.58540
Solubility N/A 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 N/A 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;

Article Data 5

Hexaketocyclohexane octahydrate Synthetic route

319-89-1

tetrahydroxy-1,4-quinone

A

1202-36-4

diphenyl telluride

B

527-31-1

hexaketocyclohexane

C

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%

sodium tetrahydroxyquinone

527-31-1

hexaketocyclohexane

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

sodium rhodizonate dibasic

A

488-86-8

croconic acid

B

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)

527-31-1

hexaketocyclohexane

Conditions
ConditionsYield
With nitric acid at 10℃;

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

527-31-1

hexaketocyclohexane

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

hexaketocyclohexane

1575-37-7

4-Bromo-benzene-1,2-diamine

C24H9Br3N6

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

hexaketocyclohexane

53348-04-2

9,10-diaminophenanthrene

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

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

hexaketocyclohexane

619-05-6

3,4-diaminobenzoic 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%
527-31-1

hexaketocyclohexane

4506-66-5

1,2,4,5-benzenetetraamine tetrahydrochloride

C24H18N12*6ClH

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

hexaketocyclohexane

95-54-5

1,2-diamino-benzene

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 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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