Hmdb loader
Survey
You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Human Metabolome Database.
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2014-10-09 19:53:17 UTC
Update Date2019-07-23 07:17:27 UTC
HMDB IDHMDB0061923
Secondary Accession Numbers
  • HMDB61923
Metabolite Identification
Common Name1,3-Di-tert-butylbenzene
Description1,3-Di-tert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1,3-Di-tert-butylbenzene is possibly neutral. 1,3-Di-tert-butylbenzene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease.
Structure
Data?1563866247
SynonymsNot Available
Chemical FormulaC14H22
Average Molecular Weight190.3245
Monoisotopic Molecular Weight190.172150704
IUPAC Name1,3-di-tert-butylbenzene
Traditional Name1,3-di-tert-butylbenzene
CAS Registry NumberNot Available
SMILES
CC(C)(C)C1=CC(=CC=C1)C(C)(C)C
InChI Identifier
InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3
InChI KeyILNDSSCEZZFNGE-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
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00077 g/LALOGPS
logP5.58ALOGPS
logP5.06ChemAxon
logS-5.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity63.39 m³·mol⁻¹ChemAxon
Polarizability24.47 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+143.34631661259
DarkChem[M-H]-144.57531661259
DeepCCS[M+H]+154.46530932474
DeepCCS[M-H]-152.0730932474
DeepCCS[M-2H]-185.17330932474
DeepCCS[M+Na]+160.51630932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+141.332859911
AllCCS[M+Na]+142.432859911
AllCCS[M-H]-147.032859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-148.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1485.6Standard polar33892256
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1271.6Standard non polar33892256
1,3-Di-tert-butylbenzeneCC(C)(C)C1=CC(=CC=C1)C(C)(C)C1208.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1,3-Di-tert-butylbenzene EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed802017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1,3-Di-tert-butylbenzene EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed802018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-057l-2900000000-dbe7bb10b7853d1ac4fc2017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1,3-Di-tert-butylbenzene 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 - 1,3-Di-tert-butylbenzene 10V, Positive-QTOFsplash10-0006-0900000000-3628a8636fb93fbd5bb22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOFsplash10-0006-0900000000-849db4c47a371c679dba2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOFsplash10-054o-2900000000-72fd3f158dc1bd7383fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-3d9e1a6c7fc213b28e892016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-70c2bd0fa5624169bd122016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOFsplash10-000i-0900000000-877f1ed77cf50fcbd3842016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Negative-QTOFsplash10-000i-0900000000-bbd216d2830d6bc964d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Negative-QTOFsplash10-052r-0900000000-e436c217fd4bce142e912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 10V, Positive-QTOFsplash10-0006-1900000000-27cbd49c628e8dfab4182021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 20V, Positive-QTOFsplash10-0a4r-2900000000-a41e847bb2bc7d1b0db72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1,3-Di-tert-butylbenzene 40V, Positive-QTOFsplash10-0zfr-9300000000-851d995842618b8a67cc2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-318893.959 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal
details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-367862.957 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease
details
Associated Disorders and Diseases
Disease References
Celiac disease
  1. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB 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 Compound136810
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Gerig JT: Solute-solvent interactions probed by intermolecular NOEs. J Org Chem. 2003 Jun 27;68(13):5244-8. [PubMed:12816484 ]
  2. Benniston AC, Harriman A, Howell SL, Sams CA, Zhi YG: Intramolecular excimer formation and delayed fluorescence in sterically constrained pyrene dimers. Chemistry. 2007;13(16):4665-74. [PubMed:17285654 ]
  3. Sang MK, Kim JD, Kim BS, Kim KD: Root treatment with rhizobacteria antagonistic to Phytophthora blight affects anthracnose occurrence, ripening, and yield of pepper fruit in the plastic house and field. Phytopathology. 2011 Jun;101(6):666-78. doi: 10.1094/PHYTO-08-10-0224. [PubMed:21405997 ]
  4. de Oliveira CP, Rodriguez-Lafuente A, Soares Nde F, Nerin C: Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with gamma-radiation. J Chromatogr A. 2012 Jun 29;1244:61-8. doi: 10.1016/j.chroma.2012.05.013. Epub 2012 May 9. [PubMed:22609166 ]