Methylenecyclohexane (CED0017077)

Record Information

Version

1.0

Creation Date

2026-04-03 12:42:51 UTC

Update Date

2026-08-23 18:30:10 UTC

Accession Number

CHEM064462

Identification

Common Name

Methylenecyclohexane

Class

Small Molecule

Description

Methylenecyclohexane is an organic compound with the chemical formula C7H12 and an average molecular weight of 96.17 g/mol. Methylenecyclohexane belongs to the branched unsaturated hydrocarbons, a subclass of unsaturated hydrocarbons within the organic compounds. This compound is associated with eight recorded sources across various categories. In the realm of electrical and electronic equipment, it is found in or released from electric switches, electrically stimulated smoking devices, television systems, fixed capacitors and their manufacture, and hybrid capacitors. Additionally, it is identified in household cleaning and consumer products, specifically within perfumes used in soaps and detergents as well as other smoking requisites. In the context of food, food processing, and cookware, methylenecyclohexane is linked to the processing of fish.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₇H₁₂

Average Molecular Mass

96.173 g/mol

Monoisotopic Mass

96.094 g/mol

CAS Registry Number

1192-37-6

IUPAC Name

methylidenecyclohexane

Traditional Name

methylenecyclohexane

SMILES

C=C1CCCCC1

InChI Identifier

InChI=1S/C7H12/c1-7-5-3-2-4-6-7/h1-6H2

InChI Key

YULMNMJFAZWLLN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Branched unsaturated hydrocarbons

Direct Parent

Branched unsaturated hydrocarbons

Alternative Parents

Substituents

Branched unsaturated hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Olefin
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	0.46 g/L	ALOGPS
logP	3.13	ALOGPS
logP	2.61	ChemAxon
logS	-2.3	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.93 m³·mol⁻¹	ChemAxon
Polarizability	12.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0frt-9000000000-722816a485ffe7692f14	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	splash10-052b-9000000000-e0f6f533cda840986872	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-b4d04b973ad48df68bcd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ap3-9000000000-4116fe0b0dfed67a3fec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-aa8266ea82df09053d24	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-9000000000-504ff98f1a66c47e7792	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9000000000-fb1f57512b7605df3491	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
2252.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
561	Perfumes Within Detergents And Soaps	Household cleaning & consumer products	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
601	Lawn Mowers	Agriculture & land management	Not Available
605	Pest Repellants	Agriculture & land management	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	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	Acetylcholinesterase	P37136	Rattus norvegicus	Predicted (SEA)	5340.38
Click to view 3D structure	Protoporphyrinogen oxidase, chloroplastic	Q9AR38	Oryza sativa subsp. japonica	Predicted (SEA)	63.1357
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	7658.96
Click to view 3D structure	Cholinesterase	P06276	Humans	Predicted (SEA)	7477.18
Click to view 3D structure	Histamine H3 receptor	Q9Y5N1	Humans	Predicted (SEA)	7635.84
Click to view 3D structure	Histamine H3 receptor	Q9QYN8	Rattus norvegicus	Predicted (SEA)	6897.13
Click to view 3D structure	Acetylcholinesterase	O42275	Electrophorus electricus	Predicted (SEA)	7635.76
Click to view 3D structure	Cholinesterase	P81908	Equus caballus	Predicted (SEA)	7615.29
Click to view 3D structure	DNA dC->dU-editing enzyme APOBEC-3G	Q9HC16	Humans	Predicted (SEA)	6965.48
Click to view 3D structure	Butyrylcholinesterase	Q9N1N9	Equus caballus	Predicted (SEA)	6473.63
Click to view 3D structure	Acetylcholinesterase	P23795	Bos taurus	Predicted (SEA)	6902.73
Click to view 3D structure	Ferritin heavy chain	P02794	Humans	Predicted (SEA)	67.8067
Click to view 3D structure	Butyrylcholinesterase	Q9JKC1	Rattus norvegicus	Predicted (SEA)	6416.57
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	7769.9
Click to view 3D structure	Ornithine aminotransferase, mitochondrial	P04181	Humans	Predicted (SEA)	729.759
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	7379.95
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	7734.24
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	7704.27
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	7507.62
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	7646.58
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	7778.69
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	7771.61
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	7723.42
Click to view 3D structure	Apoptotic protease-activating factor 1	O14727	Humans	Predicted (SEA)	7662.78
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	7776.44