Showing Compound Card for 1-Butylimidazole (CDB005438)

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Record Information
Version1.0
Created at2020-04-27 16:20:35 UTC
Updated at2021-01-04 20:37:43 UTC
CannabisDB IDCDB005438
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-Butylimidazole
Description1-Butylimidazole, also known as 1-N-butylimidazole, an alkylimidazole and a butylated derivative of imidazole, is one of several isomeric derivatives of imidazole that contain a butyl substituent. It belongs to the class of organic compounds known as N-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1. 1-Butylimidazole is a strong basic compound. 1-Butylimidazole is a white or colourless solid that is soluble in water. 1-Butylimidazole is formed during the combustion of cannabis and is therefore a constituent of cannabis smoke ( Ref:DOI ).
Structure
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MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1-N-ButylimidazoleMeSH
Chemical FormulaC7H12N2
Average Molecular Weight124.19
Monoisotopic Molecular Weight124.1
IUPAC Name1-butyl-1H-imidazole
Traditional Name1-butylimidazole
CAS Registry Number4316-42-1
SMILES
CCCCN1C=CN=C1
InChI Identifier
InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
InChI KeyMCMFEZDRQOJKMN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative Parents
Substituents
  • N-substituted imidazole
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
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
logP1.64ALOGPS
logP1.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)6.79ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity37.78 m³·mol⁻¹ChemAxon
Polarizability14.52 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-004i-0900000000-afd0f19645b53fea83f72020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-004i-1900000000-f2d4f72724c434e3ceb62020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-004i-3900000000-03ffcd663c92863b93442020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-016r-9500000000-395f38af54dc17f9a7ef2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, positivesplash10-014i-9100000000-c9afca82c267ae4d2e402020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, positivesplash10-014i-9000000000-ecad4b773b331c4949122020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 6V, positivesplash10-014i-9000000000-d299a01eadc02f1364ec2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 7V, positivesplash10-014i-9000000000-9012d2a11f261b2df44d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 9V, positivesplash10-014i-9000000000-f54cde247a2e08c5367d2020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 11V, positivesplash10-014i-9000000000-394c2fe8b5db169cf4982020-07-22View Spectrum
MS/MSLC-MS/MS Spectrum - n/a 8V, positivesplash10-014i-9000000000-3526b30b034637546e162020-07-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-2900000000-1a702c9e336616e510f12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar0-9300000000-f5c89d4f8617b7fc01d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-9000000000-5d42fc298b994750e8302016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1900000000-fb7428e626f5a3c15ac82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-9300000000-0038b78b176065acfd292016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014l-9000000000-640a2d1ce72543e799052016-08-03View 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61347
PDB IDNot Available
ChEBI IDNot Available
References
General ReferencesNot Available