Record Information
Version1.0
Creation date2010-04-08 22:07:56 UTC
Update date2015-07-20 22:19:03 UTC
Primary IDFDB008139
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number1489-56-1
Structure
Thumb
Synonyms
SynonymSource
1-Methylcyclohexa-1,3-dieneHMDB
2,3-DihydrotolueneHMDB
5,6-DihydrotolueneHMDB
Methyl-cyclohexadieneHMDB
MethylcyclohexadieneHMDB
1,3-Cyclohexadiene, 1-methyl-biospider
Cyclohexadiene, methyl-biospider
Predicted 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
Chemical FormulaC7H10
IUPAC name1-methylcyclohexa-1,3-diene
InChI IdentifierInChI=1S/C7H10/c1-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
InChI KeyQMFJIJFIHIDENY-UHFFFAOYSA-N
Isomeric SMILESCC1=CC=CCC1
Average Molecular Weight94.1543
Monoisotopic Molecular Weight94.07825032
Classification
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
Disposition

Biological location:

Source:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 89.30%; H 10.70%DFC
Melting PointNot Available
Boiling PointBp 108-110° (117°)DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 0.84DFC
Refractive Indexn20D 1.4762DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-Methyl-1,3-cyclohexadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00mo-9000000000-d6fd277e986b77a9a762Spectrum
Predicted GC-MS1-Methyl-1,3-cyclohexadiene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-82b076d77105ad9b377d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-9000000000-a55a1317d4f5fd3deb982016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0uxr-9000000000-eebcd2feb20d6745c8f22016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-4784b778e667d01549862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-4784b778e667d01549862016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-c13ec5f2247dfa256c8e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9000000000-d178ff5be0fbf29c8c772021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-9ee025f49e23576d9ed42021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-dbcee23a85df17e2407f2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-9000000000-14cbac89bb992755c1f72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00os-9000000000-c18a1c7b3235338cd0b22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00or-9000000000-b1e23164832b4e5a37ec2021-09-24View Spectrum
NMRNot Available
ChemSpider ID108613
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID121731
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31532
CRC / DFC (Dictionary of Food Compounds) IDDCM89-H:DCM89-H
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1440791
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference