2,6-Dimethylcyclohexanone

CAT: 0127-OR1010176-01Size: 5 mLDry Ice: NoHazardous: No

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CAT#:0127-OR1010176-01Size:5 mL

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CAS Number

2816-57-1

MDL Number

MFCD00001637

Purity

98%

Smiles

CC1CCCC(C)C1=O

Chemical Information

2,6-Dimethylcyclohexanone

2,6-dimethylcyclohexanone is an organic molecular entity.

CAS Number	2816-57-1
PubChem CID	17780
IUPAC Name	2,6-dimethylcyclohexan-1-one
Molecular Formula	C8H14O
Molecular Weight	126.20
XLogP	2.1
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	9
Formal Charge	0
Complexity	106

SMILES

CC1CCCC(C1=O)C

InChI

InChI=1S/C8H14O/c1-6-4-3-5-7(2)8(6)9/h6-7H,3-5H2,1-2H3

InChIKey

AILVYPLQKCQNJC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 2816-57-1

CID: 17780

Formula: C8H14O

MW: 126.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.20
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	126.104465066
Monoisotopic Mass	126.104465066
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	106
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
OR1025462-01	2,2-Dimethylcyclohexanone
OR1024680-01	2,5-Dimethylcyclohexanone
OR1077448	(S) - (+) -3-Hydroxy-2,2-dimethylcyclohexanone
OR315523-01	3,3-Dimethylcyclohexanone
OR938021-01	3,4-Dimethylcyclohexanone
OR938239-01	3,5-Dimethylcyclohexanone
OR1030641	2,6-Dimethylcyclohexanol
OR919777	2,6-Dimethylcyclohexanol
OR1066820-01	4-Hydroxy-3,3-dimethylcyclohexanone
OR1059406-01	1- (Methoxymethyl) -2,6-dimethylcyclohexanol

Catalog	Name
TN9762-01	2,6-Dimethylcyclohexanone
sc-225793	2,6-Dimethylcyclohexanone, mixture of isomers
419347-01	2,2-Dimethylcyclohexanone
AAA93251	2,5-Dimethylcyclohexanone
D39120	2,6-Dimethylcyclohexanone mixture of cis- and trans-isomers 98%
280175-01	S- (+) -3-Hydroxy-2,2-dimethylcyclohexanone
sc-485504	(S) - (+) -3-Hydroxy-2,2-dimethylcyclohexanone
TYD-00607-01	3,3-Dimethylcyclohexanone
904025	3,3‐DIMETHYLCYCLOHEXANONE
sc-277678	4,4-Dimethylcyclohexanone