Showing Compound Card for m-Ethyltoluene (CDB000526)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-19 00:41:53 UTC
Updated at2021-01-13 18:12:58 UTC
CannabisDB IDCDB000526
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Namem-Ethyltoluene
DescriptionM-ethyltoluene belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. M-ethyl_toluene is an aromatic compound with the formula CH3C6H4C2H5. M-ethyltoluene is possibly neutral. A derivative of toluene bearing an additional ethyl substituent at position 3. There are four known ethyltoluene isomers including 3-Ethyltoluene, 2-Ethyltoluene and 4-Ethyltoluene. M-ethyltoluene is a colorless liquid and used for the production of specialty polystyrenes. Ethyltoluenes are produced by ethylation of toluene. Over typical acid catalysts, this process gives a mixture of the 2-, 3-, and 4- isomers. M-ethyltoluene is volatilized during the combustion of cannabis and it can be found in cannabis smoke ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Methyl-3-ethylbenzeneChEBI
m-EthylmethylbenzeneChEBI
m-EthyltolueneChEBI
m-MethylethylbenzeneChEBI
Chemical FormulaC9H12
Average Molecular Weight120.19
Monoisotopic Molecular Weight120.0939
IUPAC Name1-ethyl-3-methylbenzene
Traditional NameM-ethyltoluene
CAS Registry NumberNot Available
SMILES
CCC1=CC=CC(C)=C1
InChI Identifier
InChI=1S/C9H12/c1-3-9-6-4-5-8(2)7-9/h4-7H,3H2,1-2H3
InChI KeyZLCSFXXPPANWQY-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
logP3.79ALOGPS
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
Polarizability15.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSm-Ethyltoluene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-ee2ccae05f2a7159c701Spectrum
GC-MSm-Ethyltoluene, non-derivatized, GC-MS Spectrumsplash10-00di-0900000000-ee2ccae05f2a7159c701Spectrum
Predicted GC-MSm-Ethyltoluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0ab9-4900000000-002a5e8ee8323acb2aafSpectrum
Predicted GC-MSm-Ethyltoluene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0900000000-05c8a1a46a07122b3b952016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-1900000000-c43236e6111596bc27072016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0zi0-9200000000-776016c5e8b886d1ad942016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-14720c3912c630e5b5972016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-537166eb9ba6b6ecefa02016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gbc-7900000000-e219f77dfdd311b323212016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dl-6900000000-925df95deeb4d57b295f2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-e9b4049adef2eaf19ca92021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-9100000000-5f8ef1b190b7aec388f02021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-794ffb5dd5f7d8f3ef502021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-1900000000-3fb11cd2f82b918c3e3b2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9200000000-a084c29c1c51b64636de2021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059848
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14522
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12100
PDB IDNot Available
ChEBI ID77512
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 ]