Showing Compound Card for p-Ethyltoluene (CDB000654)

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Record Information
Version1.0
Created at2020-03-19 00:49:10 UTC
Updated at2021-01-13 18:12:58 UTC
CannabisDB IDCDB000654
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namep-Ethyltoluene
Description4-Ethyltoluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methyl group. 4-Ethyltoluene is one of three isomers of ethyltoluene, the other two isomers being 3-Ethyltoluene and 2-Ethyltoluene. Ethyltoluene is produced by ethylation of toluene Over typical acid catalysts, this process gives a mixture of the 2-, 3-, and 4- isomers. Using a modified zeolite catalyst, the alkylation is shape-selective for the 4- isomer. All isomers are colorless liquids and all are used for the production of specialty polystyrenes. 4-Ethyltoluene is an organic compound with the formula CH3C6H4C2H5. 4-Ethyltoluene is subjected dehydrogenation to give 4-vinyltoluene. 4-Ethyltoluene is volatilized during the combustion of cannabis and it can be found in cannabis smoke.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Ethyl-4-methylbenzeneMeSH
P-EthyltolueneMeSH
Chemical FormulaC9H12
Average Molecular Weight120.2
Monoisotopic Molecular Weight120.0939
IUPAC Name1-ethyl-4-methylbenzene
Traditional NameP-ethyltoluene
CAS Registry Number622-96-8
SMILES
CCC1=CC=C(C)C=C1
InChI Identifier
InChI=1S/C9H12/c1-3-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
InChI KeyJRLPEMVDPFPYPJ-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 DescriptorsNot Available
Ontology
Role

Industrial application:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.83ALOGPS
logP3.44ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.74 m³·mol⁻¹ChemAxon
Polarizability15.06 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSp-Ethyltoluene, non-derivatized, GC-MS Spectrumsplash10-0a4i-4900000000-c20a53d296cf4fb33628Spectrum
GC-MSp-Ethyltoluene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-0fafcfead88af663603fSpectrum
Predicted GC-MSp-Ethyltoluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0abc-5900000000-6e5fc783a31113513946Spectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-74d62321bd44423b02a62016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-ba56a9730647abb03b8f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9400000000-e36233972e1987f52d482016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-14633f0172d5a422b2892016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-5f995c0e058e67bd31232016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-6900000000-3d264fbca5368eedac1b2016-08-03View 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 IDHMDB0061962
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12160
PDB IDNot Available
ChEBI IDNot Available
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 ]
  2. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]