Showing Compound Card for tert-Butyl-benzene (CDB000670)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferencesXML
Record Information
Version1.0
Created at2020-03-19 00:50:12 UTC
Updated at2021-01-13 18:12:58 UTC
CannabisDB IDCDB000670
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Nametert-Butyl-benzene
DescriptionTert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Tert-butylbenzene is possibly neutral. Tert-butylbenzene is an aromatic hydrocarbon which consists of a benzene ring substituted with a tert-butyl group. It is a flammable colorless liquid which is nearly insoluble in water but miscible with organic solvents. Tert-butylbenzene can be produced by the treatment of benzene with isobutene ( Ref:DOI ) or by the reaction of benzene with tert-butyl chloride in presence of anhydrous aluminium chloride ( Ref:DOI ). Tert-butylbenzene is formed during the combustion of cannabis and it can be found in cannabis smoke.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-Bromo-4-tert-butylbenzeneMeSH
t-ButylbenzeneMeSH
Chemical FormulaC10H14
Average Molecular Weight134.22
Monoisotopic Molecular Weight134.1096
IUPAC Nametert-butylbenzene
Traditional NameT-butylbenzene
CAS Registry Number98-06-6
SMILES
CC(C)(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
InChI KeyYTZKOQUCBOVLHL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aromatic hydrocarbon
  • Unsaturated hydrocarbon
  • Hydrocarbon
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
logP4.49ALOGPS
logP3.52ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.72 m³·mol⁻¹ChemAxon
Polarizability16.65 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-MStert-Butyl-benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MStert-Butyl-benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-0faa2542366445ebc55d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-1900000000-959bac3bf85ed264f4162016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ktr-5900000000-ffa006a317388e4759a92016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-e3ad633d4b5d39ea03832016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-123c675685cf142f72ee2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-001i-2900000000-f10f81d8d1575a7091592016-08-03View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0258847
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7088
KEGG Compound IDNot Available
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 ]