Cyclohexanone, 2-cyclohexylidene- (CED0083033)

Record Information

Version

1.0

Creation Date

2026-03-31 21:43:00 UTC

Update Date

2026-08-18 19:44:55 UTC

SynCED ID

CED0083033

Secondary Accession Numbers

CHEM058125

Identification

Common Name

Cyclohexanone, 2-cyclohexylidene-

Class

Small Molecule

Description

Cyclohexanone, 2-cyclohexylidene- is an organic compound with the chemical formula C12H18O1 and an average molecular weight of 178.28 g/mol. Cyclohexanone, 2-cyclohexylidene- belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance has been identified in or released from seven recorded sources. Within the category of household cleaning and consumer products, it is associated with bleaching agents, perfumes within detergents and soaps, cigar cigarettes, and tobacco smoke filters. In the context of food, food processing, and cookware, it is found in food contact materials and fermentation processes for beer. Additionally, it is present in indoor air, representing the air, dust, and atmospheric transport category. Recorded exposure routes for this compound include inhalation, oral ingestion, and touch.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈O₁

Average Molecular Mass

178.275 g/mol

Monoisotopic Mass

178.136 g/mol

CAS Registry Number

1011-12-7;35255-48-2;1195728-20-1;29351-38-0

IUPAC Name

[1,1'-bi(cyclohexylidene)]-2-one

Traditional Name

[1,1'-bi(cyclohexylidene)]-2-one

SMILES

O=C1CCCCC1=C1CCCCC1

InChI Identifier

InChI=1S/C12H18O/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H2

InChI Key

TYDSIOSLHQWFOU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclic ketones

Alternative Parents

Substituents

Cyclic 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	0.39 g/L	ALOGPS
logP	2.97	ALOGPS
logP	3.44	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	-4.7	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	0	ChemAxon
Refractivity	54.58 m³·mol⁻¹	ChemAxon
Polarizability	21.29 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum	splash10-000i-1900000000-a2b9c899a5c8dc3fa17f	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-3900000000-0e9448d052a1901cd8f2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-9400000000-55f50abc82ece367ccea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a7i-9100000000-a3ebcaa90d23285953d6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-1c420c1b8167732abdd0	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-166d786ffca92c7226e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003r-9600000000-63f03c840a37d22cf273	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2820.0 Log mg/kg [1600:5000]	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
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000494	Food contact materials?Food contact materials refer to substances and products that are intended to come into contact with food during processing, packaging, or preparation.	Food, food processing & cookware	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000544	Fermentation Processes For Beer?Fermentation processes for beer involve the conversion of sugars into alcohol and carbon dioxide by yeast.	Food, food processing & cookware	PubChem
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	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
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	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
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
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	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
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Protoporphyrinogen oxidase, chloroplastic	Q9AR38	Oryza sativa subsp. japonica	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.273 Low confidence Statistical Significance 3.30e-04 Supporting Reference Compounds 2 E-value 2.56902
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.177 Applicability Domain 0.281 Low confidence Statistical Significance 0.6955 Supporting Reference Compounds 174 E-value 5414.49
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.281 Low confidence Statistical Significance 0.5051 Supporting Reference Compounds 108 E-value 3932.4
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.165 Applicability Domain 0.194 Low confidence Statistical Significance 0.6243 Supporting Reference Compounds 98 E-value 4859.89
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.194 Low confidence Statistical Significance 0.9621 Supporting Reference Compounds 373 E-value 7490.03
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	Prediction Confidence Score 0.164 Applicability Domain 0.281 Low confidence Statistical Significance 0.5904 Supporting Reference Compounds 76 E-value 4596.37
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.162 Applicability Domain 0.194 Low confidence Statistical Significance 0.7685 Supporting Reference Compounds 109 E-value 5982.48
Click to view 3D structure	Metabotropic glutamate receptor 5	P41594	Humans	Predicted (SEA)	Prediction Confidence Score 0.161 Applicability Domain 0.2 Low confidence Statistical Significance 0.8194 Supporting Reference Compounds 89 E-value 6378.73
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.16 Applicability Domain 0.194 Low confidence Statistical Significance 0.9621 Supporting Reference Compounds 310 E-value 7490.11
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.159 Applicability Domain 0.194 Low confidence Statistical Significance 0.9744 Supporting Reference Compounds 385 E-value 7585.78
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.194 Low confidence Statistical Significance 0.9554 Supporting Reference Compounds 266 E-value 7437.64
Click to view 3D structure	Coproporphyrinogen III oxidase	P32397	Bacillus subtilis (strain 168)	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.158 Low confidence Statistical Significance 0.1983 Supporting Reference Compounds 1 E-value 1543.67
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.194 Low confidence Statistical Significance 0.9652 Supporting Reference Compounds 297 E-value 7513.77
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.2 Low confidence Statistical Significance 0.9348 Supporting Reference Compounds 315 E-value 7277.27
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.154 Applicability Domain 0.173 Low confidence Statistical Significance 0.9851 Supporting Reference Compounds 562 E-value 7669.32
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	Prediction Confidence Score 0.153 Applicability Domain 0.188 Low confidence Statistical Significance 0.9706 Supporting Reference Compounds 294 E-value 7555.97
Click to view 3D structure	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.152 Applicability Domain 0.188 Low confidence Statistical Significance 0.8149 Supporting Reference Compounds 95 E-value 6343.7
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.196 Low confidence Statistical Significance 0.9691 Supporting Reference Compounds 472 E-value 7544.76
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.188 Low confidence Statistical Significance 0.9636 Supporting Reference Compounds 237 E-value 7501.94
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.2 Low confidence Statistical Significance 0.9543 Supporting Reference Compounds 241 E-value 7429.54
Click to view 3D structure	Bile salt-activated lipase	P30122	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.151 Applicability Domain 0.156 Low confidence Statistical Significance 0.0066 Supporting Reference Compounds 2 E-value 51.1469
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.195 Low confidence Statistical Significance 0.9494 Supporting Reference Compounds 206 E-value 7391.24
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.196 Low confidence Statistical Significance 0.9919 Supporting Reference Compounds 553 E-value 7721.63
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.196 Low confidence Statistical Significance 0.9489 Supporting Reference Compounds 332 E-value 7387.11
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.149 Applicability Domain 0.196 Low confidence Statistical Significance 0.9611 Supporting Reference Compounds 407 E-value 7481.85