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Record Information
Version4.0
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
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
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
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed80Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-004i-4900000000-8003861a59b25e32ed80Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-057l-2900000000-dbe7bb10b7853d1ac4fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-0900000000-3628a8636fb93fbd5bb2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-0900000000-849db4c47a371c679dbaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-054o-2900000000-72fd3f158dc1bd7383fbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d9e1a6c7fc213b28e89Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-70c2bd0fa5624169bd12Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000i-0900000000-877f1ed77cf50fcbd384Spectrum
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 Quantified Adult (>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
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 Compound136810
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH 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 ]