Showing Compound Card for Butylbenzene (CDB005835)

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Record Information
Version1.0
Created at2020-04-27 17:01:19 UTC
Updated at2021-01-04 18:49:24 UTC
CannabisDB IDCDB005835
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameButylbenzene
DescriptionButylbenzene or 1-Butylbenzene, also known as 1-phenylbutane or n-Butylbenzene is an alkylated derivative of benzene in which the butyl substituent positioning on C of the benzene ring. Butylbenzene belongs to the class of organic compounds known as benzenes and substituted benzene derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene which is substituted at one or more positions. An isomeric hydrocarbon obtained by replacing one hydrogen atom of a benzene molecule with a butyl group. Butylbenzene exists as a clear, colorless, slightly greasy liquid that is less dense and barely soluble in water. It occurs naturally in a number of plants, including the ficus tree. Several of Butylbenzene derivatives are used as insecticides. It is also used to make plastics and can serve as a solvent. Butylbenzene is a constituent of cannabis smoke and is formed during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-ButylbenzeneChEBI
1-PhenylbutaneChEBI
N-BUTYLBENZENEChEBI
Chemical FormulaC10H14
Average Molecular Weight134.22
Monoisotopic Molecular Weight134.1096
IUPAC Namebutylbenzene
Traditional NameN-butylbenzene
CAS Registry NumberNot Available
SMILES
CCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
InChI KeyOCKPCBLVNKHBMX-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
Disposition

Biological location:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.34ALOGPS
logP3.82ChemAxon
logS-4.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity44.9 m³·mol⁻¹ChemAxon
Polarizability17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
EI-MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-28dfe6d0690aa293f15d2014-10-20View Spectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-87afb85e61f7e8e6378fSpectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-8aeafb9017bc190eb37eSpectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-2abba1d0f83ffb43df97Spectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-052r-4900000000-5e380497d3b7660f751aSpectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-87afb85e61f7e8e6378fSpectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-8aeafb9017bc190eb37eSpectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-2abba1d0f83ffb43df97Spectrum
GC-MSButylbenzene, non-derivatized, GC-MS Spectrumsplash10-052r-4900000000-5e380497d3b7660f751aSpectrum
Predicted GC-MSButylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9300000000-568e967b16893e3b74f1Spectrum
Predicted GC-MSButylbenzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - n/a 0V, positivesplash10-014i-2900000000-dbf9cfb720ef6eea01832020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 1V, positivesplash10-001l-4900000000-cf08189778018290add32020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 0V, positivesplash10-0006-9500000000-9c3955826a3be53326762020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2edd75a3f8fe0b50523b2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-3979f74b45bddd519c152015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o3-9800000000-58b0d2f2f97fb7c1b0092015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-0aff96714af4fe83c08d2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-fb119f545221ce2d0e812015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-1375a9ae3766067d7eca2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-ed9f7204e1a9941d0b262015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9600000000-81ffef01d95fa0ee6d752021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-c148392431f2a5aaaedf2021-09-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f4481ca426430a95cfc92021-09-25View Spectrum
NMR
TypeDescriptionView
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Spectrum
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0059812
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID7419
KEGG Compound IDC18150
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7705
PDB IDNot Available
ChEBI ID44194
References
General ReferencesNot Available