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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:36 UTC
Update Date2023-02-21 17:22:24 UTC
HMDB IDHMDB0032579
Secondary Accession Numbers
  • HMDB32579
Metabolite Identification
Common Name2,5-Diisopropylphenol
Description2,5-Diisopropylphenol belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. Based on a literature review a significant number of articles have been published on 2,5-Diisopropylphenol.
Structure
Data?1677000144
Synonyms
ValueSource
25-DiisopropylphenolChEMBL, HMDB
2,5-Bis(1-methylethyl)-phenolHMDB
2,5-Bis(1-methylethyl)phenol, 9ciHMDB
P-DIIsopropylbenzene monoalc.HMDB
Chemical FormulaC12H18O
Average Molecular Weight178.2707
Monoisotopic Molecular Weight178.135765198
IUPAC Name2,5-bis(propan-2-yl)phenol
Traditional Name2,5-diisopropylphenol
CAS Registry Number35946-91-9
SMILES
CC(C)C1=CC(O)=C(C=C1)C(C)C
InChI Identifier
InChI=1S/C12H18O/c1-8(2)10-5-6-11(9(3)4)12(13)7-10/h5-9,13H,1-4H3
InChI KeyVFNUNYPYULIJSN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Process
Role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point95.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility35.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP3.84ALOGPS
logP4.16ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)10.55ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity56.42 m³·mol⁻¹ChemAxon
Polarizability21.77 ųChemAxon
Number of Rings1ChemAxon
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]+141.78431661259
DarkChem[M-H]-139.92331661259
DeepCCS[M+H]+147.96730932474
DeepCCS[M-H]-145.57230932474
DeepCCS[M-2H]-179.76430932474
DeepCCS[M+Na]+154.35530932474
AllCCS[M+H]+137.832859911
AllCCS[M+H-H2O]+133.532859911
AllCCS[M+NH4]+141.832859911
AllCCS[M+Na]+142.932859911
AllCCS[M-H]-144.232859911
AllCCS[M+Na-2H]-145.232859911
AllCCS[M+HCOO]-146.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-DiisopropylphenolCC(C)C1=CC(O)=C(C=C1)C(C)C2152.1Standard polar33892256
2,5-DiisopropylphenolCC(C)C1=CC(O)=C(C=C1)C(C)C1367.1Standard non polar33892256
2,5-DiisopropylphenolCC(C)C1=CC(O)=C(C=C1)C(C)C1412.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Diisopropylphenol,1TMS,isomer #1CC(C)C1=CC=C(C(C)C)C(O[Si](C)(C)C)=C11407.4Semi standard non polar33892256
2,5-Diisopropylphenol,1TBDMS,isomer #1CC(C)C1=CC=C(C(C)C)C(O[Si](C)(C)C(C)(C)C)=C11639.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diisopropylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dr-3900000000-5980264e6ade728504fe2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diisopropylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-000i-7690000000-6580fa62c692261b71282017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Diisopropylphenol 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 - 2,5-Diisopropylphenol 10V, Positive-QTOFsplash10-004i-0900000000-5fa588b6c724d9aca6402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 20V, Positive-QTOFsplash10-004r-2900000000-767c0a5ce431c0482e052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 40V, Positive-QTOFsplash10-02u3-8900000000-0ce07e97daf8acbce29f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 10V, Negative-QTOFsplash10-004i-0900000000-696cc2ef66414f019b5f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 20V, Negative-QTOFsplash10-004i-0900000000-1721138d9198d43972732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 40V, Negative-QTOFsplash10-01tj-1900000000-d04ec981bcda5ca7d9bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 10V, Positive-QTOFsplash10-004i-0900000000-cde5c32691b816c25f522021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 20V, Positive-QTOFsplash10-004r-0900000000-63cfbaec9e2ed213f4fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 40V, Positive-QTOFsplash10-0006-9500000000-6ed456a13161dfe294bd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 10V, Negative-QTOFsplash10-004i-0900000000-1c420c1b8167732abdd02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 20V, Negative-QTOFsplash10-004i-0900000000-26d823d7cfe6619b14b62021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Diisopropylphenol 40V, Negative-QTOFsplash10-02vl-6900000000-f17c7ef06324ac62f3172021-09-24Wishart 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
  • Extracellular
  • 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 IDFDB010516
KNApSAcK IDNot Available
Chemspider ID84132
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93189
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1634841
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.