ContaminantDB: 1,2,4-Tris(methylene)cyclohexane

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 04:19:05 UTC

Update Date

2016-11-09 01:20:58 UTC

Accession Number

CHEM033634

Identification

Common Name

1,2,4-Tris(methylene)cyclohexane

Class

Small Molecule

Description

1,2,4-Tris(methylene)cyclohexane is found in fruits. 1,2,4-Tris(methylene)cyclohexane is a minor component of blackcurrant (Ribes nigrum) dormant buds.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2,4-Tri(methylidene)cyclohexane	HMDB
1,2,4-Trimethyl-(1alpha,2beta,4beta)-cyclohexane	HMDB
1,2,4-Trimethyl-(1R,2R,4R)-rel-cyclohexane	HMDB
1,2,4-Trimethyl-cyclohexane	HMDB
1,2,4-Trimethyl-trans,cis-cyclohexane	HMDB
1,2,4-Trimethylcyclohexane	HMDB
1,2,4-Trimethylcyclohexane mixture OF isomers	HMDB
1,2,4-Trimethylenecyclohexane	HMDB
Cyclohexane, 1,2,4-trimethyl- (8ci)(9ci)	HMDB
Tripropylphosphine	HMDB

Chemical Formula

C₉H₁₂

Average Molecular Mass

120.192 g/mol

Monoisotopic Mass

120.094 g/mol

CAS Registry Number

14296-81-2

IUPAC Name

1,2,4-trimethylidenecyclohexane

Traditional Name

1,2,4-trimethylidenecyclohexane

SMILES

C=C1CCC(=C)C(=C)C1

InChI Identifier

InChI=1S/C9H12/c1-7-4-5-8(2)9(3)6-7/h1-6H2

InChI Key

AMBNQWVPTPHADI-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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	0.42 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.49	ChemAxon
logS	-2.5	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	40.58 m³·mol⁻¹	ChemAxon
Polarizability	14.74 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pvi-9400000000-9c4483dee428f968a6cf	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-526345b15053bc439fc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-f4274fdccda7daba2228	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-6900000000-9444ae1da007632c0c19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-794ffb5dd5f7d8f3ef50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-794ffb5dd5f7d8f3ef50	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9400000000-2ca1dd55c96bc79bae3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1900000000-96063e56b5c5c6e423f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8900000000-2eb2912c251594c87648	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0uxr-9000000000-455007fe1da520c0a9a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01dl-9200000000-17738f95e81671b649e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9100000000-f68811f8200d4c089011	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvr-9000000000-26ab8751bf582025115c	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0040458

FooDB ID

FDB020211

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057894

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

496197

ChEBI ID

Not Available

PubChem Compound ID

570705

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1,2,4-Tris(methylene)cyclohexane (CHEM033634)

Structure for CHEM033634: 1,2,4-Tris(methylene)cyclohexane