Showing Compound Card for 2-Ethyl toluene (CDB000506)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferences Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-19 00:40:45 UTC
Updated at2021-01-13 18:12:57 UTC
CannabisDB IDCDB000506
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name2-Ethyl toluene
Description1-Ethyl-2-methylbenzene, also known as O-ethyltoluene, belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. 1-Ethyl-2-methylbenzene is possibly neutral. O-ethyltoluene is one of three isomers of ethyltoluene, the other two isomers being 3-ethyltoluene and 4-ethyltoluene. All are colorless liquids and all are used for the production of specialty polystyrenes. Ethyltoluene is produced by ethylation of toluene. 1-Ethyl-2-methylbenzene is volatilized during the combustion of cannabis and it can be found in cannabis smoke.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-MethylethylbenzeneChEBI
1-Methyl-2-ethylbenzeneChEBI
2-EthyltolueneChEBI
O-MethylethylbenzeneChEBI
Ortho-ethyltolueneChEBI
1-Ethyl-2-methylbenzeneKegg
O-EthyltolueneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.19
Monoisotopic Molecular Weight120.0939
IUPAC Name1-ethyl-2-methylbenzene
Traditional Nameo-ethyltoluene
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC=C1C
InChI Identifier
InChI=1S/C9H12/c1-3-9-7-5-4-6-8(9)2/h4-7H,3H2,1-2H3
InChI KeyHYFLWBNQFMXCPA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassToluenes
Direct ParentToluenes
Alternative Parents
Substituents
  • Toluene
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Biological location:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.87ALOGPS
logP3.44ChemAxon
logS-3.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability14.86 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS2-Ethyl toluene , non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-bf9fb381656d57a46a34Spectrum
GC-MS2-Ethyl toluene , non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-bf9fb381656d57a46a34Spectrum
Predicted GC-MS2-Ethyl toluene , non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abc-8900000000-6fc5e381a8efc902dd6aSpectrum
Predicted GC-MS2-Ethyl toluene , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS2-Ethyl toluene , non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-da3c283f81ce3770c9732016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-2900000000-293c03b857d5e0a76f7e2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0pdl-9300000000-deffba8e30ec74d7231c2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-945c33e3195846a4cd7b2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-7ca74bc8593d9e4a27a42016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0uxu-7900000000-69f11a6aa31362c496392016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-9600000000-466b3fbdc4db9210636b2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-49cacca44bd755d8004f2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004i-9000000000-856bd3fa6f75427950b32021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-1acbf11dd396b2d71fb12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ox-9100000000-6a834d327d3b623e1ecb2021-09-22View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059819
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14572
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link4-Ethyltoluene
METLIN IDNot Available
PubChem Compound11903
PDB IDNot Available
ChEBI ID34276
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]