Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:54 UTC
Update Date2022-03-07 02:53:01 UTC
HMDB IDHMDB0031532
Secondary Accession Numbers
  • HMDB31532
Metabolite Identification
Common Name1-Methyl-1,3-cyclohexadiene
Description1-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
Data?1563862137
Synonyms
ValueSource
1-Methylcyclohexa-1,3-dieneHMDB
2,3-DihydrotolueneHMDB
5,6-DihydrotolueneHMDB
Methyl-cyclohexadieneHMDB
MethylcyclohexadieneHMDB
Chemical FormulaC7H10
Average Molecular Weight94.1543
Monoisotopic Molecular Weight94.07825032
IUPAC Name1-methylcyclohexa-1,3-diene
Traditional Name1-methylcyclohexa-1,3-diene
CAS Registry Number1489-56-1
SMILES
CC1=CC=CCC1
InChI Identifier
InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChI KeyQMFJIJFIHIDENY-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.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Cyclic olefin
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point118.00 to 120.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility54.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.009 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.59 g/LALOGPS
logP2.7ALOGPS
logP2.19ChemAxon
logS-1.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.12 m³·mol⁻¹ChemAxon
Polarizability11.61 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+120.31331661259
DarkChem[M-H]-113.92331661259
DeepCCS[M+H]+122.94230932474
DeepCCS[M-H]-120.7130932474
DeepCCS[M-2H]-156.67230932474
DeepCCS[M+Na]+131.32630932474
AllCCS[M+H]+116.232859911
AllCCS[M+H-H2O]+111.132859911
AllCCS[M+NH4]+121.032859911
AllCCS[M+Na]+122.432859911
AllCCS[M-H]-119.632859911
AllCCS[M+Na-2H]-122.732859911
AllCCS[M+HCOO]-126.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methyl-1,3-cyclohexadieneCC1=CC=CCC1957.9Standard polar33892256
1-Methyl-1,3-cyclohexadieneCC1=CC=CCC1756.6Standard non polar33892256
1-Methyl-1,3-cyclohexadieneCC1=CC=CCC1788.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00mo-9000000000-d6fd277e986b77a9a7622017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methyl-1,3-cyclohexadiene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-0002-9000000000-82b076d77105ad9b377d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-0002-9000000000-a55a1317d4f5fd3deb982016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-0uxr-9000000000-eebcd2feb20d6745c8f22016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-0006-9000000000-4784b778e667d01549862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-0006-9000000000-4784b778e667d01549862016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-002f-9000000000-c13ec5f2247dfa256c8e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 10V, Negative-QTOFsplash10-0006-9000000000-d178ff5be0fbf29c8c772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Negative-QTOFsplash10-0006-9000000000-9ee025f49e23576d9ed42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Negative-QTOFsplash10-0006-9000000000-dbcee23a85df17e2407f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 10V, Positive-QTOFsplash10-0002-9000000000-14cbac89bb992755c1f72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 20V, Positive-QTOFsplash10-00os-9000000000-c18a1c7b3235338cd0b22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methyl-1,3-cyclohexadiene 40V, Positive-QTOFsplash10-00or-9000000000-b1e23164832b4e5a37ec2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-30Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008139
KNApSAcK IDNot Available
Chemspider ID108613
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound121731
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1440791
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (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.. .