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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:49:35 UTC

Update Date

2022-03-07 02:53:20 UTC

HMDB ID

HMDB0032395

Secondary Accession Numbers

HMDB32395

Metabolite Identification

Common Name

2-Methyl-1,3-cyclohexadiene

Description

2-Methyl-1,3-cyclohexadiene, also known as 1,3-cyclohexadiene, 3-methyl or 4,5-dihydrotoluene, 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. Based on a literature review very few articles have been published on 2-Methyl-1,3-cyclohexadiene.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,3-Cyclohexadiene, 3-methyl	HMDB
4,5-Dihydrotoluene	HMDB

Chemical Formula

C₇H₁₀

Average Molecular Weight

94.1543

Monoisotopic Molecular Weight

94.07825032

IUPAC Name

2-methylcyclohexa-1,3-diene

Traditional Name

1,3-cyclohexadiene, 2-methyl-

CAS Registry Number

1489-57-2

SMILES

CC1=CCCC=C1

InChI Identifier

InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3

InChI Key

XMWINMVFKPHMJB-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

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032395)
Cell membrane (HMDB: HMDB0032395)

Source

Endogenous

Endogenous (HMDB: HMDB0032395)

Exogenous

Food

Food (HMDB: HMDB0032395)

Exogenous (HMDB: HMDB0032395)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.36 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.19	ChemAxon
logS	-1.8	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	34.12 m³·mol⁻¹	ChemAxon
Polarizability	11.65 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	119.697	31661259
DarkChem	[M-H]-	113.261	31661259
DeepCCS	[M+H]+	123.407	30932474
DeepCCS	[M-H]-	121.095	30932474
DeepCCS	[M-2H]-	157.096	30932474
DeepCCS	[M+Na]+	131.747	30932474
AllCCS	[M+H]+	116.0	32859911
AllCCS	[M+H-H2O]+	110.8	32859911
AllCCS	[M+NH4]+	120.8	32859911
AllCCS	[M+Na]+	122.2	32859911
AllCCS	[M-H]-	119.0	32859911
AllCCS	[M+Na-2H]-	122.1	32859911
AllCCS	[M+HCOO]-	125.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-1,3-cyclohexadiene	CC1=CCCC=C1	920.9	Standard polar	33892256
2-Methyl-1,3-cyclohexadiene	CC1=CCCC=C1	767.4	Standard non polar	33892256
2-Methyl-1,3-cyclohexadiene	CC1=CCCC=C1	765.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-f886241240b1847f12c3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-0002-9000000000-e4983c6ca872918a26af	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-0002-9000000000-e863eda7ef66e4021f29	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-0uxu-9000000000-01038c7fd7ba78d1b7be	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Negative-QTOF	splash10-0006-9000000000-4784b778e667d0154986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Negative-QTOF	splash10-0006-9000000000-8fc563873258009109d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-002f-9000000000-a4b0b42b2a93a970666a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Negative-QTOF	splash10-0006-9000000000-d178ff5be0fbf29c8c77	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Negative-QTOF	splash10-0006-9000000000-9ee025f49e23576d9ed4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-0006-9000000000-dd0ef492d40b25e695ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-0002-9000000000-b90d8e8ca3bbbb14068c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-004m-9000000000-3806ae4a035f8dac057c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-0fb9-9000000000-75d5a2825ba84f979cfa	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB009823

KNApSAcK ID

Not Available

Chemspider ID

66519

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73885

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 2-Methyl-1,3-cyclohexadiene (HMDB0032395)

MOL for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

3D MOL for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

3D SDF for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

3D-SDF for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

PDB for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

3D PDB for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

SMILES for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

INCHI for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

Structure for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

3D Structure for HMDB0032395 (2-Methyl-1,3-cyclohexadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra