CAS No.527-31-1,HEXAKETOCYCLOHEXANE OCTAHYDRATE 97 Suppliers

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Basic Information

Molecular Structure:
CAS No.:	527-31-1
Name:	HEXAKETOCYCLOHEXANE OCTAHYDRATE 97
Article Data:	5

Formula:	C₆O₆
Molecular Weight:	168.062
Synonyms:	Triquinolyl octahydrate;Cyclohexanehexone;
EINECS:	208-412-4
Density:	1.967 g/cm³
Melting Point:	99 °C
Boiling Point:	344.7 °C at 760 mmHg
Flash Point:	151.9 °C
Appearance:	beige to grey-brown powder
Hazard Symbols:	Xn
Risk Codes:	20/21/22
Safety:	36
PSA:	102.42000
LogP:	-2.58540

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

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

...Expand

: sodium tetrahydroxyquinone

: 527-31-1
hexaketocyclohexane

Conditions

Conditions	Yield
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

Conditions	Yield
With oxygen In water Rate constant; Quantum yield; Irradiation; various pH;

tetrahydroxy-benzoquinone-(1.4): tetrahydroxy-benzoquinone-(1.4)

: 527-31-1
hexaketocyclohexane

Conditions

Conditions	Yield
With nitric acid at 10℃;

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

: 527-31-1
hexaketocyclohexane

Conditions

Conditions	Yield
With nitric acid In water at 20℃;

: 527-31-1
hexaketocyclohexane

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

: C24H9Br3N6

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
With acetic acid for 5h; Reflux;	98%

: 527-31-1
hexaketocyclohexane

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

: C24H18N12*6ClH

Conditions

Conditions	Yield
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

Conditions	Yield
With acetic acid for 5h; Reflux;	94%
In methanol for 4h; Reflux;	94%
In methanol at 80℃; for 3h;	92%

Raw Materials

523-21-7

319-89-1

Downstream Products

608-80-0

105598-27-4

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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