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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:02 UTC
Update Date2023-02-21 17:21:38 UTC
HMDB IDHMDB0032132
Secondary Accession Numbers
  • HMDB32132
Metabolite Identification
Common Name2-Isopropyl-1,4-benzenediol
Description2-Isopropyl-1,4-benzenediol, also known as 1,4-dihydroxy-2-isopropylbenzene or 2,5-dihydroxycumene, belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety. Based on a literature review very few articles have been published on 2-Isopropyl-1,4-benzenediol.
Structure
Data?1677000098
Synonyms
ValueSource
1,4-Dihydroxy-2-isopropylbenzeneHMDB
2,5-DihydroxycumeneHMDB
2-(1-Methylethyl)-1,4-benzenediol, 9ciHMDB
2-IsopropylhydroquinoneHMDB
2-IsopropylquinolHMDB
Isopropylhydroquinone, 8ciHMDB
Chemical FormulaC9H12O2
Average Molecular Weight152.1904
Monoisotopic Molecular Weight152.083729628
IUPAC Name2-(propan-2-yl)benzene-1,4-diol
Traditional Name2-isopropylbenzene-1,4-diol
CAS Registry Number2349-71-5
SMILES
CC(C)C1=C(O)C=CC(O)=C1
InChI Identifier
InChI=1S/C9H12O2/c1-6(2)8-5-7(10)3-4-9(8)11/h3-6,10-11H,1-2H3
InChI KeyHIGSPBFIOSHWQG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cumenes. These are aromatic compounds containing a prop-2-ylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassCumenes
Direct ParentCumenes
Alternative Parents
Substituents
  • Phenylpropane
  • Cumene
  • Hydroquinone
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point129 - 131 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.59 g/LALOGPS
logP1.88ALOGPS
logP2.61ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)9.92ChemAxon
pKa (Strongest Basic)-5.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area40.46 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity44.21 m³·mol⁻¹ChemAxon
Polarizability16.58 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.09431661259
DarkChem[M-H]-130.75131661259
DeepCCS[M+H]+138.130932474
DeepCCS[M-H]-134.39830932474
DeepCCS[M-2H]-172.17530932474
DeepCCS[M+Na]+147.71430932474
AllCCS[M+H]+130.932859911
AllCCS[M+H-H2O]+126.432859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-130.632859911
AllCCS[M+Na-2H]-132.032859911
AllCCS[M+HCOO]-133.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Isopropyl-1,4-benzenediolCC(C)C1=C(O)C=CC(O)=C12261.1Standard polar33892256
2-Isopropyl-1,4-benzenediolCC(C)C1=C(O)C=CC(O)=C11420.4Standard non polar33892256
2-Isopropyl-1,4-benzenediolCC(C)C1=C(O)C=CC(O)=C11479.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Isopropyl-1,4-benzenediol,1TMS,isomer #1CC(C)C1=CC(O)=CC=C1O[Si](C)(C)C1524.6Semi standard non polar33892256
2-Isopropyl-1,4-benzenediol,1TMS,isomer #2CC(C)C1=CC(O[Si](C)(C)C)=CC=C1O1458.3Semi standard non polar33892256
2-Isopropyl-1,4-benzenediol,2TMS,isomer #1CC(C)C1=CC(O[Si](C)(C)C)=CC=C1O[Si](C)(C)C1520.8Semi standard non polar33892256
2-Isopropyl-1,4-benzenediol,1TBDMS,isomer #1CC(C)C1=CC(O)=CC=C1O[Si](C)(C)C(C)(C)C1739.3Semi standard non polar33892256
2-Isopropyl-1,4-benzenediol,1TBDMS,isomer #2CC(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O1698.1Semi standard non polar33892256
2-Isopropyl-1,4-benzenediol,2TBDMS,isomer #1CC(C)C1=CC(O[Si](C)(C)C(C)(C)C)=CC=C1O[Si](C)(C)C(C)(C)C1974.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9i-2900000000-d1b49712386b655d14352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-1,4-benzenediol GC-MS (2 TMS) - 70eV, Positivesplash10-00ai-5390000000-9e98a99ce7258df8a6f72017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-1,4-benzenediol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Isopropyl-1,4-benzenediol 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-Isopropyl-1,4-benzenediol 10V, Positive-QTOFsplash10-0udi-0900000000-0a9e33f05434b2e823a02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 20V, Positive-QTOFsplash10-0w29-2900000000-5bf28c3c46739af3ca4b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 40V, Positive-QTOFsplash10-066u-9300000000-6951a490a46fb4f777192016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 10V, Negative-QTOFsplash10-0udi-0900000000-1349d275bdff47f784722016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 20V, Negative-QTOFsplash10-0udi-0900000000-dd0eecc46f6cdec3ed232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 40V, Negative-QTOFsplash10-0aor-8900000000-17641c93e7520c96d5652016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 10V, Positive-QTOFsplash10-0udi-1900000000-959cbb9d4bd530ae44562021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 20V, Positive-QTOFsplash10-0kmi-3900000000-3bf7a0f3e78ac29ec4322021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 40V, Positive-QTOFsplash10-014i-9000000000-90dee2b566923a3135af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 10V, Negative-QTOFsplash10-0udi-0900000000-3cd265ceef2fb5f5db202021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 20V, Negative-QTOFsplash10-0udj-0900000000-c6025262a4ec5ea711ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Isopropyl-1,4-benzenediol 40V, Negative-QTOFsplash10-014i-9100000000-4ed391c45b9c7d2f9a5e2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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
  • Cytoplasm
  • Extracellular
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 IDFDB008855
KNApSAcK IDNot Available
Chemspider ID67905
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound75370
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .