1-(3,3-dimethylcyclohexyl)pent-4-en-1-one (CED0187038)

Record Information

Version

1.0

Creation Date

2016-06-03 12:43:20 UTC

Update Date

2026-08-19 02:36:13 UTC

SynCED ID

CED0187038

Secondary Accession Numbers

CHEM044963

Identification

Common Name

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

Class

Small Molecule

Description

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one is an organic compound with the formula C13H22O and an average molecular weight of 194.32 g/mol. 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one belongs to the monoterpenoids, a subclass of prenol lipids within the organic compounds. Industrially, this compound is utilized as a fragrance. It has been identified in drinking water and water supply, with oral exposure as the recorded route.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₂O

Average Molecular Mass

194.318 g/mol

Monoisotopic Mass

194.167 g/mol

CAS Registry Number

56973-87-6

IUPAC Name

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

Traditional Name

1-(3,3-dimethylcyclohexyl)pent-4-en-1-one

SMILES

CC1(C)CCCC(C1)C(=O)CCC=C

InChI Identifier

InChI=1S/C13H22O/c1-4-5-8-12(14)11-7-6-9-13(2,3)10-11/h4,11H,1,5-10H2,2-3H3

InChI Key

OHYNEUHOSWPWLZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monocyclic monoterpenoids

Alternative Parents

Substituents

Monocyclic monoterpenoid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	0.0021 g/L	ALOGPS
logP	4.11	ALOGPS
logP	4.09	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-7.4	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	4	ChemAxon
Refractivity	60.29 m³·mol⁻¹	ChemAxon
Polarizability	23.8 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	splash10-0002-0900000000-443b6fc9a1fe045389f0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-6900000000-167a534dec97d3ffb3d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a59-9100000000-bbe44dbfe924db53dfb8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-807d6ce4a3410cdd2dba	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-4537a0711c6f79efe6dc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0w2j-3900000000-e32f0c80cd1bdfa9044d	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2072.0 Log mg/kg [1200:3700]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000514	Discharge Lamps?Discharge lamps, including fluorescent and high-intensity discharge (HID) lamps, are commonly used for lighting applications due to their energy efficiency and brightness.	Electrical & Electronic Equipment	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000609	Aftershave?Aftershave is a grooming product typically used to soothe and protect the skin following shaving.	Personal care & cosmetics	PubChem
CEDs000610	Aftersun Products?Aftersun products are designed to soothe and hydrate the skin after sun exposure, often containing various synthetic chemicals such as emollients, preservatives, and fragrances.	Personal care & cosmetics	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000613	Depilatories?Depilatories are products designed to remove unwanted hair through the application of synthetic chemicals that break down the protein structure of hair, facilitating its removal.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Dipeptidase 1	P22412	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 3.00e-04 Supporting Reference Compounds 1 E-value 2.33548
Click to view 3D structure	Abscisic acid 8'-hydroxylase 3	Q9FH76	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	CD81 antigen	P60033	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.226 Low confidence Statistical Significance 0.7494 Supporting Reference Compounds 562 E-value 5834.18
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.203 Low confidence Statistical Significance 0.3308 Supporting Reference Compounds 197 E-value 2575.56
Click to view 3D structure	Adenylate cyclase type 1	P19754	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.224 Low confidence Statistical Significance 4.90e-04 Supporting Reference Compounds 5 E-value 3.81461
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 2	P17706	Humans	Predicted (SEA)	Prediction Confidence Score 0.193 Applicability Domain 0.203 Low confidence Statistical Significance 0.1938 Supporting Reference Compounds 60 E-value 1509.03
Click to view 3D structure	FUN14 domain-containing protein 1	Q8IVP5	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.191 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.6653
Click to view 3D structure	G-protein coupled bile acid receptor 1	Q8TDU6	Humans	Predicted (SEA)	Prediction Confidence Score 0.191 Applicability Domain 0.197 Low confidence Statistical Significance 0.2047 Supporting Reference Compounds 54 E-value 1593.57
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.197 Low confidence Statistical Significance 0.8937 Supporting Reference Compounds 686 E-value 6957.54
Click to view 3D structure	3-dehydroquinate synthase	P07639	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 3.10e-04 Supporting Reference Compounds 1 E-value 2.41333
Click to view 3D structure	Bile acid receptor	Q96RI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.197 Low confidence Statistical Significance 0.4628 Supporting Reference Compounds 94 E-value 3602.71
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.191 Low confidence Statistical Significance 0.4379 Supporting Reference Compounds 229 E-value 3409.33
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.185 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 1 E-value 2.56902
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.191 Low confidence Statistical Significance 0.7946 Supporting Reference Compounds 427 E-value 6186.05
Click to view 3D structure	Sodium- and chloride-dependent GABA transporter 1	P30531	Humans	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.2 Low confidence Statistical Significance 0.0385 Supporting Reference Compounds 8 E-value 299.564
Click to view 3D structure	Sex hormone-binding globulin	P04278	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.2 Low confidence Statistical Significance 0.0142 Supporting Reference Compounds 33 E-value 110.702
Click to view 3D structure	Corticosteroid-binding globulin	P08185	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.2 Low confidence Statistical Significance 0.0084 Supporting Reference Compounds 21 E-value 65.4712
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.191 Low confidence Statistical Significance 0.8836 Supporting Reference Compounds 532 E-value 6879.07
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.215 Low confidence Statistical Significance 0.296 Supporting Reference Compounds 107 E-value 2304.03
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.213 Low confidence Statistical Significance 0.9774 Supporting Reference Compounds 1498 E-value 7608.91
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.197 Low confidence Statistical Significance 0.977 Supporting Reference Compounds 1245 E-value 7605.71
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.191 Low confidence Statistical Significance 0.3534 Supporting Reference Compounds 166 E-value 2750.96
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.213 Low confidence Statistical Significance 0.9727 Supporting Reference Compounds 1130 E-value 7572.47
Click to view 3D structure	Gamma-aminobutyric acid type B receptor subunit 1	Q9Z0U4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.181 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 1 E-value 60.7224