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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2019-07-23 06:11:24 UTC
HMDB IDHMDB0032624
Secondary Accession Numbers
  • HMDB32624
Metabolite Identification
Common Name2-Propylphenol
Description2-Propylphenol, also known as fema 3522, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 2-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Propylphenol is a medicinal, phenolic, and smoky.
Structure
Data?1563862284
Synonyms
ValueSource
1-(2-Hydroxyphenyl)propaneHMDB
1-Hydroxy-2-N-propylbenzeneHMDB
1-Hydroxy-2-propylbenzeneHMDB
2-N-PropylphenolHMDB
2-Propyl-phenolHMDB
FEMA 3522HMDB
O-N-PropylphenolHMDB
O-Propyl-phenolHMDB
O-PropylphenolHMDB
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

Biological location:

Source:

Role

Industrial application:

Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting Point7 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogP2.93Not Available
Predicted Properties
PropertyValueSource
Water Solubility2.55 g/LALOGPS
logP2.95ALOGPS
logP3.07ChemAxon
logS-1.7ALOGPS
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
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-d492c708dcf1c75201aa2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00bc-6900000000-70464e5f04bc8e274f552017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-3900000000-d492c708dcf1c75201aa2021-09-05View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-5ebf826e1761e6f009712020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-76f09531ee9dd2bd529c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-052r-0900000000-3462b197b5b14dd616542020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0a4i-0900000000-a5486956236d94a3e9a82020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-0a4i-0900000000-d4d796935842816c8f8c2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-000i-0900000000-14d2ae047a957f0c24d52020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-6efdf7e7e3bf1c9a50ca2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-2900000000-e0b6f56fa21685b45cfa2020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000j-4900000000-7c59eaa80778bf9663e42020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000j-6900000000-2c0cf3d07b88c2ee17152020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-8900000000-f37b6c64599cff7170b72020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-9700000000-7d050069a599d20ac8512020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000b-9600000000-f4a69d9e392079847b242020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-9500000000-527b31b666d269bf82e22020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0002-9000000000-0e7708c8c6d6d454c8322020-07-22View Spectrum
LC-MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-004i-9000000000-44a426cf55149ddb90312020-07-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8a5018eece42e139adcb2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-8900000000-6d2e2ba82078a4f11e332016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-310599f30049c47725fb2016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c6f3889b08a126a3a3cf2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a04101f96fca68ed72792016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-af020dec8cc2d013c6c42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735c2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e361c2d05201ea17220a2021-09-06View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9800000000-e43ae1a6635c8a8849902021-09-06View 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 IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12570
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB 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.. .