Hmdb loader
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
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2021-10-13 06:25:06 UTC
HMDB IDHMDB0032624
Secondary Accession Numbers
  • HMDB32624
Metabolite Identification
Common Name2-Propylphenol
Description2-Propylphenol belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Propylphenol is a medicinal, phenolic, and smoky tasting compound. 2-Propylphenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2-Propylphenol.
Structure
Data?1563862284
Synonyms
ValueSource
1-(2-Hydroxyphenyl)propaneChEBI
1-Hydroxy-2-N-propylbenzeneChEBI
1-Hydroxy-2-propylbenzeneChEBI
2-N-PropylphenolChEBI
O-PropylphenolChEBI
2-Propyl-phenolHMDB
FEMA 3522HMDB
O-N-PropylphenolHMDB
O-Propyl-phenolHMDB
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name2-propylphenol
Traditional NameO-propylphenol
CAS Registry Number644-35-9
SMILES
CCCC1=CC=CC=C1O
InChI Identifier
InChI=1S/C9H12O/c1-2-5-8-6-3-4-7-9(8)10/h3-4,6-7,10H,2,5H2,1H3
InChI KeyLCHYEKKJCUJAKN-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
  • 1-hydroxy-4-unsubstituted benzenoid
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point7 °CNot Available
Boiling Point224.00 to 226.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1039 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.93Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.55 g/LALOGPS
logP10(2.95) g/LALOGPS
logP10(3.07) g/LChemAxon
logS10(-1.7) g/LALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)-5.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.77 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+127.88531661259
DarkChem[M-H]-126.44431661259

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-PropylphenolCCCC1=CC=CC=C1O2084.4Standard polar33892256
2-PropylphenolCCCC1=CC=CC=C1O1176.3Standard non polar33892256
2-PropylphenolCCCC1=CC=CC=C1O1218.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Propylphenol,1TMS,isomer #1CCCC1=CC=CC=C1O[Si](C)(C)C1263.0Semi standard non polar33892256
2-Propylphenol,1TBDMS,isomer #1CCCC1=CC=CC=C1O[Si](C)(C)C(C)(C)C1485.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-d492c708dcf1c75201aa2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00bc-6900000000-70464e5f04bc8e274f552017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 3V, negative-QTOFsplash10-000i-0900000000-5ebf826e1761e6f009712020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 3V, negative-QTOFsplash10-000i-0900000000-76f09531ee9dd2bd529c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 4V, negative-QTOFsplash10-052r-0900000000-3462b197b5b14dd616542020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 5V, negative-QTOFsplash10-0a4i-0900000000-a5486956236d94a3e9a82020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol n/a 9V, negative-QTOFsplash10-0a4i-0900000000-d4d796935842816c8f8c2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 0V, positive-QTOFsplash10-000i-0900000000-14d2ae047a957f0c24d52020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 1V, positive-QTOFsplash10-000i-1900000000-6efdf7e7e3bf1c9a50ca2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 1V, positive-QTOFsplash10-000i-2900000000-e0b6f56fa21685b45cfa2020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 1V, positive-QTOFsplash10-000j-4900000000-7c59eaa80778bf9663e42020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 2V, positive-QTOFsplash10-000j-6900000000-2c0cf3d07b88c2ee17152020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 2V, positive-QTOFsplash10-000b-8900000000-f37b6c64599cff7170b72020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 2V, positive-QTOFsplash10-000b-9700000000-7d050069a599d20ac8512020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 3V, positive-QTOFsplash10-000b-9600000000-f4a69d9e392079847b242020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol Orbitrap 3V, positive-QTOFsplash10-0002-9500000000-527b31b666d269bf82e22020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol n/a 9V, positive-QTOFsplash10-0002-9000000000-0e7708c8c6d6d454c8322020-07-22HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Propylphenol n/a 9V, positive-QTOFsplash10-004i-9000000000-44a426cf55149ddb90312020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 10V, Negative-QTOFsplash10-000i-0900000000-c6f3889b08a126a3a3cf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 20V, Negative-QTOFsplash10-000i-0900000000-a04101f96fca68ed72792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 40V, Negative-QTOFsplash10-00kf-9700000000-af020dec8cc2d013c6c42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 10V, Negative-QTOFsplash10-000i-0900000000-3d153ee27562ca42735c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 20V, Negative-QTOFsplash10-000i-0900000000-e361c2d05201ea17220a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 40V, Negative-QTOFsplash10-0a4l-9800000000-e43ae1a6635c8a8849902021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 10V, Positive-QTOFsplash10-000i-1900000000-8a5018eece42e139adcb2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 20V, Positive-QTOFsplash10-000l-8900000000-6d2e2ba82078a4f11e332016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propylphenol 40V, Positive-QTOFsplash10-0006-9100000000-310599f30049c47725fb2016-08-01Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB010568
KNApSAcK IDNot Available
Chemspider ID12050
KEGG Compound IDNot Available
BioCyc IDCPD-14147
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12570
PDB IDNot Available
ChEBI ID147331
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036681
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.. .