Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:50 UTC
Primary IDFDB010568
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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. Based on a literature review a small amount of articles have been published on 2-Propylphenol.
CAS Number644-35-9
Structure
Thumb
Synonyms
SynonymSource
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
1-Hydroxy-2-n-propylbenzenebiospider
2-n-Propylphenolbiospider
O-n-propylphenolbiospider
O-propylphenolbiospider
Phenol, 2-propyl-biospider
Phenol, o-propyl-biospider
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
Chemical FormulaC9H12O
IUPAC name2-propylphenol
InChI IdentifierInChI=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
Isomeric SMILESCCCC1=CC=CC=C1O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
Classification
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:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 79.37%; H 8.88%; O 11.75%DFC
Melting Point7 oC
Boiling PointBp 220-220.5°DFC
Experimental Water SolubilityNot Available
Experimental logP2.93HANSCH,C ET AL. (1995)
Experimental pKapKa1 10.47 (25°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd1515 1DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a4i-3900000000-d492c708dcf1c75201aaSpectrum
Predicted GC-MS2-Propylphenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00bc-6900000000-70464e5f04bc8e274f55Spectrum
Predicted GC-MS2-Propylphenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-5ebf826e1761e6f00971Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, negativesplash10-000i-0900000000-76f09531ee9dd2bd529cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 4V, negativesplash10-052r-0900000000-3462b197b5b14dd61654Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 5V, negativesplash10-0a4i-0900000000-a5486956236d94a3e9a8Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, negativesplash10-0a4i-0900000000-d4d796935842816c8f8cSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 0V, positivesplash10-000i-0900000000-14d2ae047a957f0c24d5Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-1900000000-6efdf7e7e3bf1c9a50caSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000i-2900000000-e0b6f56fa21685b45cfaSpectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 1V, positivesplash10-000j-4900000000-7c59eaa80778bf9663e4Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000j-6900000000-2c0cf3d07b88c2ee1715Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-8900000000-f37b6c64599cff7170b7Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 2V, positivesplash10-000b-9700000000-7d050069a599d20ac851Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-000b-9600000000-f4a69d9e392079847b24Spectrum
MS/MSLC-MS/MS Spectrum - Orbitrap 3V, positivesplash10-0002-9500000000-527b31b666d269bf82e2Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-0002-9000000000-0e7708c8c6d6d454c832Spectrum
MS/MSLC-MS/MS Spectrum - n/a 9V, positivesplash10-004i-9000000000-44a426cf55149ddb9031Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c6f3889b08a126a3a3cfSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a04101f96fca68ed7279Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-af020dec8cc2d013c6c4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-3d153ee27562ca42735cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-e361c2d05201ea17220aSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9800000000-e43ae1a6635c8a884990Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8a5018eece42e139adcbSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-8900000000-6d2e2ba82078a4f11e33Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-310599f30049c47725fbSpectrum
NMRNot Available
ChemSpider ID12050
ChEMBL IDCHEMBL225569
KEGG Compound IDNot Available
Pubchem Compound ID12570
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32624
CRC / DFC (Dictionary of Food Compounds) IDFDL89-F:FDL89-F
EAFUS ID3231
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDJZ4
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1036681
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
medicinal
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
phenolic
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
smoky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference