Hexaketocyclohexane octahydrate

CAT: 0926-FH32390-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0926-FH32390-01Size:25 g

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CAS Number

527-31-1

MDL Number

MFCD00149074

Smiles

C1 (=O) C (=O) C (=O) C (=O) C (=O) C1=O

Molecular Formula

C6O6·8H2O

Molecular Weight

312.18 g/mol

Controlled

Chemical Information

Hexaketocyclohexane

CAS Number	527-31-1
PubChem CID	68240
IUPAC Name	cyclohexane-1,2,3,4,5,6-hexone
Molecular Formula	C6O6
Molecular Weight	168.06
XLogP	-0.7
Topological Polar Surface Area	102
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Heavy Atom Count	12
Formal Charge	0
Complexity	243

SMILES

C1(=O)C(=O)C(=O)C(=O)C(=O)C1=O

InChI

InChI=1S/C6O6/c7-1-2(8)4(10)6(12)5(11)3(1)9

InChIKey

PKRGYJHUXHCUCN-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 527-31-1

CID: 68240

Formula: C6O6

MW: 168.06

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	168.06
XLogP3	-0.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	0
Exact Mass	167.96948772
Monoisotopic Mass	167.96948772
Topological Polar Surface Area	102 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	243
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
MO16828	Ouabain octahydrate
NAA52092-01	Zirconyl chloride octahydrate
FD32400-01	Dimethylglyoxime disodium salt octahydrate
MF15346-01	D-Fructose-1,6-diphosphate trisodium salt octahydrate

Catalog	Name
279651-01	Hexaketocyclohexane octahydrate
AR-P31351-01	Hexaketocyclohexane (Triquinoyl)
294342-01	Ouabain octahydrate
ALX-350-066-M100	Ouabain . octahydrate
HY-B0542	Ouabain (Octahydrate)
T65105	Fosfructose trisodium octahydrate
442122-01	Barium Hydroxide Octahydrate
sc-258034A	Praseodymium Sulphate Octahydrate
sc-258033A	Praseodymium Carbonate Octahydrate
sc-251070	Strontium hydroxide octahydrate