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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 17:43:54 UTC

Update Date

2022-03-07 02:53:01 UTC

HMDB ID

HMDB0031532

Secondary Accession Numbers

HMDB31532

Metabolite Identification

Common Name

1-Methyl-1,3-cyclohexadiene

Description

1-Methyl-1,3-cyclohexadiene 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. 1-Methyl-1,3-cyclohexadiene is a fruity tasting compound. Based on a literature review very few articles have been published on 1-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-Methylcyclohexa-1,3-diene	HMDB
2,3-Dihydrotoluene	HMDB
5,6-Dihydrotoluene	HMDB
Methyl-cyclohexadiene	HMDB
Methylcyclohexadiene	HMDB

Chemical Formula

C₇H₁₀

Average Molecular Weight

94.1543

Monoisotopic Molecular Weight

94.07825032

IUPAC Name

1-methylcyclohexa-1,3-diene

Traditional Name

1-methylcyclohexa-1,3-diene

CAS Registry Number

1489-56-1

SMILES

CC1=CC=CCC1

InChI Identifier

InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3

InChI Key

QMFJIJFIHIDENY-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

Organoleptic effect

Odor

Fruity

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031532)
Cell membrane (HMDB: HMDB0031532)

Source

Endogenous

Endogenous (HMDB: HMDB0031532)

Exogenous

Food

Food (HMDB: HMDB0031532)

Exogenous (HMDB: HMDB0031532)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031532)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	118.00 to 120.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	54.36 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.009 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.59 g/L	ALOGPS
logP	2.7	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	11.61 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]+	120.313	31661259
DarkChem	[M-H]-	113.923	31661259
DeepCCS	[M+H]+	122.942	30932474
DeepCCS	[M-H]-	120.71	30932474
DeepCCS	[M-2H]-	156.672	30932474
DeepCCS	[M+Na]+	131.326	30932474
AllCCS	[M+H]+	116.2	32859911
AllCCS	[M+H-H2O]+	111.1	32859911
AllCCS	[M+NH4]+	121.0	32859911
AllCCS	[M+Na]+	122.4	32859911
AllCCS	[M-H]-	119.6	32859911
AllCCS	[M+Na-2H]-	122.7	32859911
AllCCS	[M+HCOO]-	126.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Methyl-1,3-cyclohexadiene	CC1=CC=CCC1	957.9	Standard polar	33892256
1-Methyl-1,3-cyclohexadiene	CC1=CC=CCC1	756.6	Standard non polar	33892256
1-Methyl-1,3-cyclohexadiene	CC1=CC=CCC1	788.0	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 - 1-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00mo-9000000000-d6fd277e986b77a9a762	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-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 - 1-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-0002-9000000000-82b076d77105ad9b377d	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-0002-9000000000-a55a1317d4f5fd3deb98	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-0uxr-9000000000-eebcd2feb20d6745c8f2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-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 - 1-Methyl-1,3-cyclohexadiene 20V, Negative-QTOF	splash10-0006-9000000000-4784b778e667d0154986	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-002f-9000000000-c13ec5f2247dfa256c8e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-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 - 1-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 - 1-Methyl-1,3-cyclohexadiene 40V, Negative-QTOF	splash10-0006-9000000000-dbcee23a85df17e2407f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 10V, Positive-QTOF	splash10-0002-9000000000-14cbac89bb992755c1f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Positive-QTOF	splash10-00os-9000000000-c18a1c7b3235338cd0b2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Positive-QTOF	splash10-00or-9000000000-b1e23164832b4e5a37ec	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)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	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

FDB008139

KNApSAcK ID

Not Available

Chemspider ID

108613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121731

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1440791

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for 1-Methyl-1,3-cyclohexadiene (HMDB0031532)

MOL for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

3D MOL for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

3D SDF for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

3D-SDF for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

PDB for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

3D PDB for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

SMILES for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

INCHI for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

Structure for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

3D Structure for HMDB0031532 (1-Methyl-1,3-cyclohexadiene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra