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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:00 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033755
Secondary Accession Numbers
  • HMDB33755
Metabolite Identification
Common Name2-Butyl-1H-benzimidazole
Description2-Butyl-1H-benzimidazole belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds). 2-Butyl-1H-benzimidazole has been detected, but not quantified in, eggs. This could make 2-butyl-1H-benzimidazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Butyl-1H-benzimidazole.
Structure
Data?1677000215
Synonyms
ValueSource
2-Butyl-benzimidazoleHMDB
2-ButylbenzimidazoleHMDB
Chemical FormulaC11H14N2
Average Molecular Weight174.2423
Monoisotopic Molecular Weight174.115698458
IUPAC Name2-butyl-1H-1,3-benzodiazole
Traditional Name2-butyl-1H-1,3-benzodiazole
CAS Registry Number5851-44-5
SMILES
CCCCC1=NC2=CC=CC=C2N1
InChI Identifier
InChI=1S/C11H14N2/c1-2-3-8-11-12-9-6-4-5-7-10(9)13-11/h4-7H,2-3,8H2,1H3,(H,12,13)
InChI KeyHITWHALOZBMLHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzimidazoles
Sub ClassNot Available
Direct ParentBenzimidazoles
Alternative Parents
Substituents
  • Benzimidazole
  • Benzenoid
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point153 - 154 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility97.43 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.52 g/LALOGPS
logP3.63ALOGPS
logP2.97ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)12.55ChemAxon
pKa (Strongest Basic)6.18ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity53.24 m³·mol⁻¹ChemAxon
Polarizability20.9 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.63131661259
DarkChem[M-H]-140.97731661259
DeepCCS[M+H]+136.47430932474
DeepCCS[M-H]-132.61530932474
DeepCCS[M-2H]-169.79730932474
DeepCCS[M+Na]+145.37330932474
AllCCS[M+H]+139.932859911
AllCCS[M+H-H2O]+135.732859911
AllCCS[M+NH4]+143.932859911
AllCCS[M+Na]+145.132859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-144.032859911
AllCCS[M+HCOO]-144.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Butyl-1H-benzimidazoleCCCCC1=NC2=CC=CC=C2N12460.4Standard polar33892256
2-Butyl-1H-benzimidazoleCCCCC1=NC2=CC=CC=C2N11680.8Standard non polar33892256
2-Butyl-1H-benzimidazoleCCCCC1=NC2=CC=CC=C2N11770.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Butyl-1H-benzimidazole,1TMS,isomer #1CCCCC1=NC2=CC=CC=C2N1[Si](C)(C)C1800.3Semi standard non polar33892256
2-Butyl-1H-benzimidazole,1TMS,isomer #1CCCCC1=NC2=CC=CC=C2N1[Si](C)(C)C1685.5Standard non polar33892256
2-Butyl-1H-benzimidazole,1TBDMS,isomer #1CCCCC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C2040.5Semi standard non polar33892256
2-Butyl-1H-benzimidazole,1TBDMS,isomer #1CCCCC1=NC2=CC=CC=C2N1[Si](C)(C)C(C)(C)C1908.5Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1H-benzimidazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-003u-5900000000-ce9d41781d5704f8b1422017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1H-benzimidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Butyl-1H-benzimidazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 10V, Positive-QTOFsplash10-004i-0900000000-2ccce8f31236c7eeeb322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 20V, Positive-QTOFsplash10-004i-1900000000-1d5bab2eeea32baeaceb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 40V, Positive-QTOFsplash10-0006-9400000000-2d1e208453d84dd437ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 10V, Negative-QTOFsplash10-00di-0900000000-fb0fe25e0ee3500a92ec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 20V, Negative-QTOFsplash10-00di-0900000000-cff929a3272926bd21ac2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 40V, Negative-QTOFsplash10-05qa-3900000000-6ebfea0f91e5b0a294752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 10V, Negative-QTOFsplash10-00di-0900000000-7bf47db63971154d9fbc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 20V, Negative-QTOFsplash10-00di-0900000000-0f751bc9034138c0205a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 40V, Negative-QTOFsplash10-00kf-7900000000-6fae2cfe91a157d556da2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 10V, Positive-QTOFsplash10-004i-0900000000-ca91ad942a98700cc47b2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 20V, Positive-QTOFsplash10-004i-0900000000-6558276a478d058868492021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Butyl-1H-benzimidazole 40V, Positive-QTOFsplash10-001i-6900000000-4159d5c687816b8aa51c2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB011890
KNApSAcK IDNot Available
Chemspider ID20781
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22122
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1838201
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .