2,2,6-Trimethylcyclohexan-1-one

2,2,6-Trimethylcyclohexan-1-one
Compound Structure:
Synonyms: 2,2,6-TRIMETHYLCYCLOHEXANONE;2408-37-9;2,2,6-Trimethylcyclohexan-1-one;Cyclohexanone, 2,2,6-trimethyl-;2,6,6-Trimethylcyclohexanone;1,1,3-Trimethyl-2-cyclohexanone
Compound ID: NMPC-152
PubChem ID:

17000v
Molecular Formula: C9H16O
Canonical SMILES: CC1CCCC(C1=O)(C)C
InChIKey: ZPVOLGVTNLDBFI-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

• H332 (48.87%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

140.22 g/mol

XLogP3-AA

2.4

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

0

Exact Mass

140.120115130 g/mol

Monoisotopic Mass

140.120115130 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

10

Formal Charge

0

Complexity

147

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

Physical Description

Colorless liquid; [Alfa Aesar MSDS]

Meting Point

-31.8 °C

Density

0.900-0.907

Solubility 

Insoluble in water; soluble in fat

Source: PubChem
Source Species: Mucuna pruriens
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