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2,2-DIMETHYLCYCLOHEXANONE

CAT: 1266-JH83351Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH83351Size:1 Each
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CAS Number
1193-47-1
UN Code
UN 1224
Hazard Statement
Xi
HS Code
2914299000
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
Molecular Formula
C8H14O
Molecular Weight
126.2
Product Name Synonym
2,2-dimethylcyclohexan-1-one
Physical Properties
Liquid
Hazardous Class
3.2
Safety Statements
S16
Density
0.892g/cm3
Flash Point
50.1oC
RIDADR
UN 1224
Melting Point
-20oC (lit.)

Chemical Information

2,2-Dimethylcyclohexan-1-one
CAS Number1193-47-1
PubChem CID136929
IUPAC Name2,2-dimethylcyclohexan-1-one
Molecular FormulaC8H14O
Molecular Weight126.20
XLogP1.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity125
SMILES
CC1(CCCCC1=O)C
InChI
InChI=1S/C8H14O/c1-8(2)6-4-3-5-7(8)9/h3-6H2,1-2H3
InChIKey
KNSPBSQWRKKAPI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2-Dimethylcyclohexan-1-one
CAS: 1193-47-1
CID: 136929
Formula: C8H14O
MW: 126.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.20
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass126.104465066
Monoisotopic Mass126.104465066
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity125
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
419347-012,2-Dimethylcyclohexanone
TN9762-012,6-Dimethylcyclohexanone
sc-4855412,5-Dimethylcyclohexanone
280175-01S- (+) -3-Hydroxy-2,2-dimethylcyclohexanone
sc-485504(S) - (+) -3-Hydroxy-2,2-dimethylcyclohexanone
sc-2257932,6-Dimethylcyclohexanone, mixture of isomers
FD29427-013,3-Dimethylcyclohexanone
9040253,3‐DIMETHYLCYCLOHEXANONE
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