4,4-Dimethylcyclohexanone

CAT: 0926-FD63479-01Size: 250 gDry Ice: NoHazardous: No

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CAT#:0926-FD63479-01Size:250 g

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CAS Number

4255-62-3

MDL Number

MFCD00234965

Smiles

CC1 (CCC (=O) CC1) C

Molecular Formula

C8H14O

Molecular Weight

126.2 g/mol

Controlled

Chemical Information

Cyclohexanone, 4,4-dimethyl-

CAS Number	4255-62-3
PubChem CID	138166
IUPAC Name	4,4-dimethylcyclohexan-1-one
Molecular Formula	C8H14O
Molecular Weight	126.20
XLogP	1.6
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	113

SMILES

CC1(CCC(=O)CC1)C

InChI

InChI=1S/C8H14O/c1-8(2)5-3-7(9)4-6-8/h3-6H2,1-2H3

InChIKey

PXQMSTLNSHMSJB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 4255-62-3

CID: 138166

Formula: C8H14O

MW: 126.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.20
XLogP3	1.6
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	113
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
FD29427-01	3,3-Dimethylcyclohexanone
AAA93251	2,5-Dimethylcyclohexanone
RDC72023-01	4,4-Dimethylcyclohexane-1-sulfonamide
TDC85436-01	4,4-Dimethylcyclohexane-1-thiol
ABA18625-01	4,4-Dimethylcyclohexane-1-carbonitrile
UQA73496-01	4,4-dimethylcyclohexane-1-carbaldehyde
FP81429-01	Perfluoro (1,4-Dimethylcyclohexane)
HGC33779-01	1-Amino-4,4-dimethylcyclohexane-1-carboxamide
DMC89912-01	1-Methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
FAA71523-01	3,4-Dimethylcyclohexanol (mixture of isomers)

Catalog	Name
sc-277678	4,4-Dimethylcyclohexanone
OR938021-01	3,4-Dimethylcyclohexanone
HY-W047428-01	4-Hydroxy-3,3-dimethylcyclohexanone
sc-485542	3,4-Dimethylcyclohexanone (mixture of isomers)
TN9762-01	2,6-Dimethylcyclohexanone
419347-01	2,2-Dimethylcyclohexanone
904025	3,3‐DIMETHYLCYCLOHEXANONE
TYD-00607-01	3,3-Dimethylcyclohexanone
OR938239-01	3,5-Dimethylcyclohexanone
sc-485541	2,5-Dimethylcyclohexanone