4-Cyclohexyl-4-methyl-pentan-2-one (CED0173583)

Record Information

Version

1.0

Creation Date

2016-05-22 06:19:22 UTC

Update Date

2026-08-18 20:41:38 UTC

Accession Number

CHEM019591

Identification

Common Name

4-Cyclohexyl-4-methyl-pentan-2-one

Class

Small Molecule

Description

4-Cyclohexyl-4-methyl-pentan-2-one is an organic compound with the formula C12H22O and an average molecular weight of 182.31 g/mol. 4-Cyclohexyl-4-methyl-pentan-2-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. Industrially, the substance is used as a fragrance. It has been recorded as being released from indoor air, dust, and atmospheric transport, with inhalation identified as a recorded exposure route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O

Average Molecular Mass

182.307 g/mol

Monoisotopic Mass

182.167 g/mol

CAS Registry Number

4927-39-3

IUPAC Name

4-cyclohexyl-4-methylpentan-2-one

Traditional Name

4-cyclohexyl-4-methylpentan-2-one

SMILES

CC(=O)CC(C)(C)C1CCCCC1

InChI Identifier

InChI=1S/C12H22O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h11H,4-9H2,1-3H3

InChI Key

OAFJAALOFJVHMK-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Ketones

Alternative Parents

Substituents

Ketone
Organic oxide
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0091 g/L	ALOGPS
logP	4.05	ALOGPS
logP	3.44	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	19.57	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	55.6 m³·mol⁻¹	ChemAxon
Polarizability	22.43 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-1900000000-10b353c704b391fd2be7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-4900000000-896fd51530fb6ff3328e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05nf-9400000000-5e66716000cc3f7167ba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0900000000-c5babe9686342b4a1912	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-2900000000-effb338389c89a2bdcd6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9600000000-5888fe92124d50d99c66	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5436.0	Log mg/kg	[3100:9700]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available
490		Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	1566.48
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	570.635
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	346.507
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	3.50322
Click to view 3D structure	Glyceraldehyde-3-phosphate dehydrogenase	P46406	Oryctolagus cuniculus	Predicted (SEA)	0.233548
Click to view 3D structure	Epoxide hydrolase 1	Q9D379	Mus musculus	Predicted (SEA)	91.8621
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	2204.38
Click to view 3D structure	Stromelysin-1	P08254	Humans	Predicted (SEA)	1856.7
Click to view 3D structure	Epoxide hydrolase 1	P07099	Humans	Predicted (SEA)	325.021
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	3855.09
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	2652.95
Click to view 3D structure	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	62.6686
Click to view 3D structure	Bifunctional epoxide hydrolase 2	P34913	Humans	Predicted (SEA)	2272.5
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	3307.42
Click to view 3D structure	Proline iminopeptidase	O32449	Serratia marcescens	Predicted (SEA)	5.44945
Click to view 3D structure	Low-density lipoprotein receptor	P01130	Humans	Predicted (SEA)	276.832
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	5741.92
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1640.52
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	1582.36
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1236.95
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	1352.47
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	1730.12
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1515.34
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	1860.6
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1373.18