Butylbenzene (T3D4761)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationTargets (1)XML
Targets (1)
Record Information
Version2.0
Creation Date2014-09-11 05:15:28 UTC
Update Date2014-12-24 20:26:56 UTC
Accession NumberT3D4761
Identification
Common NameButylbenzene
ClassSmall Molecule
DescriptionButylbenzene belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.
Compound Type
  • Industrial/Workplace Toxin
  • Metabolite
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
1-butylbenzene
1-phenylbutane
n-butylbenzene
Chemical FormulaC10H14
Average Molecular Mass134.218 g/mol
Monoisotopic Mass134.110 g/mol
CAS Registry Number104-51-8
IUPAC Namebutylbenzene
Traditional NameN-butylbenzene
SMILESCCCCC1=CC=CC=C1
InChI IdentifierInChI=1S/C10H14/c1-2-3-7-10-8-5-4-6-9-10/h4-6,8-9H,2-3,7H2,1H3
InChI KeyInChIKey=OCKPCBLVNKHBMX-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
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-87.9°C
Boiling Point183.3°C
Solubility11.8 mg/L (at 25°C)
LogP4.38
Predicted Properties
PropertyValueSource
Water Solubility0.0066 g/LALOGPS
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-87afb85e61f7e8e6378f2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-8aeafb9017bc190eb37e2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-2abba1d0f83ffb43df972017-09-12View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052r-4900000000-5e380497d3b7660f751a2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-87afb85e61f7e8e6378f2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-8aeafb9017bc190eb37e2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9100000000-2abba1d0f83ffb43df972018-05-18View Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-052r-4900000000-5e380497d3b7660f751a2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-568e967b16893e3b74f12016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 0V, positivesplash10-014i-2900000000-dbf9cfb720ef6eea01832020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 1V, positivesplash10-001l-4900000000-cf08189778018290add32020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 0V, positivesplash10-0006-9500000000-9c3955826a3be53326762020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-2edd75a3f8fe0b50523b2015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-3979f74b45bddd519c152015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00o3-9800000000-58b0d2f2f97fb7c1b0092015-04-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-0900000000-f5fa2e4eafb73a2ce5ef2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002f-9000000000-0aff96714af4fe83c08d2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-fb119f545221ce2d0e812015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-6900000000-1375a9ae3766067d7eca2015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-ed9f7204e1a9941d0b262015-04-24View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000f-9600000000-81ffef01d95fa0ee6d752021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9200000000-c148392431f2a5aaaedf2021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-f4481ca426430a95cfc92021-09-25View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9100000000-28dfe6d0690aa293f15d2014-10-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental)Not Available2014-10-20View Spectrum
1D NMR13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental)Not Available2014-10-20View Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDDB01845
HMDB IDHMDB59812
PubChem Compound ID7705
ChEMBL IDCHEMBL195441
ChemSpider ID7419
KEGG IDC18150
UniProt IDNot Available
OMIM ID
ChEBI ID44194
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNot Available
References
Synthesis ReferenceNot Available
MSDST3D4761.pdf
General References
  1. Halbert S, Clavaguera C, Bouchoux G: The shape of gaseous n-butylbenzene: assessment of computational methods and comparison with experiments. J Comput Chem. 2011 Jun;32(8):1550-60. doi: 10.1002/jcc.21733. Epub 2011 Feb 15. [21328399 ]
  2. Santiuste JM, Quintanilla-Lopez JE, Takacs JM, Lebron-Aguilar R: Behaviour of the isothermal retention indices of n-alkylbenzenes on stationary phases of different polarity. J Chromatogr A. 2012 Jan 27;1222:90-7. doi: 10.1016/j.chroma.2011.12.007. Epub 2011 Dec 9. [22197020 ]
  3. Halbert S, Bouchoux G: Isomerization and dissociation of n-butylbenzene radical cation. J Phys Chem A. 2012 Feb 2;116(4):1307-15. doi: 10.1021/jp211673f. Epub 2012 Jan 23. [22229805 ]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available

Targets

Target Details
1. Aryl hydrocarbon receptor
General Function:
Transcription regulatory region dna binding
Specific Function:
Ligand-activated transcriptional activator. Binds to the XRE promoter region of genes it activates. Activates the expression of multiple phase I and II xenobiotic chemical metabolizing enzyme genes (such as the CYP1A1 gene). Mediates biochemical and toxic effects of halogenated aromatic hydrocarbons. Involved in cell-cycle regulation. Likely to play an important role in the development and maturation of many tissues. Regulates the circadian clock by inhibiting the basal and circadian expression of the core circadian component PER1. Inhibits PER1 by repressing the CLOCK-ARNTL/BMAL1 heterodimer mediated transcriptional activation of PER1.
Gene Name:
AHR
Uniprot ID:
P35869
Molecular Weight:
96146.705 Da
Binding/Activity Constants
TypeValueAssay TypeAssay Source
AC501.85 uMATG_Ahr_CISAttagene
References
  1. Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]