3-Methylcyclohexanone

CAT: 0926-FM178439Size: 500 gDry Ice: NoHazardous: No

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CAT#:0926-FM178439Size:500 g

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CAS Number

591-24-2

MDL Number

MFCD00001639

Smiles

CC1CCCC (=O) C1

Molecular Formula

C7H12O

Molecular Weight

112.17 g/mol

Controlled

Chemical Information

3-Methylcyclohexanone

3-methylcyclohexanone is a member of cyclohexanones.

CAS Number	591-24-2
PubChem CID	11567
IUPAC Name	3-methylcyclohexan-1-one
Molecular Formula	C7H12O
Molecular Weight	112.17
XLogP	1.4
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Heavy Atom Count	8
Formal Charge	0
Complexity	96

SMILES

CC1CCCC(=O)C1

InChI

InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3

InChIKey

UJBOOUHRTQVGRU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 591-24-2

CID: 11567

Formula: C7H12O

MW: 112.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	112.17
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	112.088815002
Monoisotopic Mass	112.088815002
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	96.6
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FM37699-01	4-Methylcyclohexanone
AAA58360	2-Methylcyclohexanone
AAA59123	3-Methylcyclohexanol
BCA16323-01	1-Isocyanato-3-methylcyclohexane
NBA69950-01	3-Methylcyclohexane-1-thiol
CHC38037-01	1- (Bromomethyl) -3-methylcyclohexane
PDA89477-01	1-Iodo-3-methylcyclohexane
NBA85762-01	3-Methylcyclohexane-1-carbonitrile
NAA07616-01	3-Methylcyclohexane-1-carbaldehyde
CCA20464-01	1-Methoxy-3-methylcyclohexane

Catalog	Name
sc-238595	3-Methylcyclohexanone
M15000-01	(+) -3-Methylcyclohexanone 97%
sc-229076	(R) - (+) -3-Methylcyclohexanone
OR370042-01	3-Cyano-3-methylcyclohexanone
M14980-01	3-Methylcyclohexanone mixture of isomers
TRC-M294885-25G	4-Methylcyclohexanone
05173-42	2-Methylcyclohexanone