Showing Compound Card for 1,4-Diethylbenzene (CDB000498)

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Record Information
Version1.0
Created at2020-03-19 00:40:16 UTC
Updated at2020-11-18 16:35:13 UTC
CannabisDB IDCDB000498
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1,4-Diethylbenzene
Description1,4-Diethylbenzene, also known as p-diethylbenzene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 1,4-Diethylbenzene is a diethylated derivative of benzene. It consists of a benzene ring with two ethyl substituents attached to it in a para distribution. 1,4-Diethylbenzene belongs to the group of compounds known as diethylbenzenes with the formula C6H4(C2H5)2. There are three known diethylbenzenes: ortho-, meta- and para-diethylbenzene. Meta- and para-diethylbenzene are of greater commercial significance. The tree isomers are colorless liquids. Diethylbenzenes is produced by alkylation of benzene with ethylene groups. Using shape-selective zeolite catalysts, the para isomer can be produced with high selectivity. Diethylbenzene is used in a mixture with methyl and/or ethyl biphenyls as a low temperature heat transfer fluid. 1,4-DiethylBenzene has been detected as a volatile component of cannabis (PMID: 26657499 ) and, as such, it can also be detected as constituent of marijuana smoke ( Ref:DOI ). 1,4-Diethylbenzene is volatilized during the combustion of cannabis.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
p-DiethylbenzeneKegg
Chemical FormulaC10H14
Average Molecular Weight134.22
Monoisotopic Molecular Weight134.1096
IUPAC Name1,4-diethylbenzene
Traditional Namediethylbenzene
CAS Registry Number105-05-5
SMILES
CCC1=CC=C(CC)C=C1
InChI Identifier
InChI=1S/C10H14/c1-3-9-5-7-10(4-2)8-6-9/h5-8H,3-4H2,1-2H3
InChI KeyDSNHSQKRULAAEI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.36ALOGPS
logP3.89ChemAxon
logS-3.8ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity45.34 m³·mol⁻¹ChemAxon
Polarizability17.02 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1,4-Diethylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-cd0b1df1de20eaa8240e2016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-0900000000-105d5dd98e0cdc011f962016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ldu-9500000000-24d4944ee2d353c0fe362016-06-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-a4e1b1ecd2609e2193762016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-147f093e461807c98c4f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-ebd86704e145ecba2acb2016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC14583
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]