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, 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 tasting compound.
CAS Number644-35-9
Structure
Thumb
Synonyms
SynonymSource
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
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
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
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-d492c708dcf1c75201aaJSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00bc-6900000000-70464e5f04bc8e274f55JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-8a5018eece42e139adcbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000l-8900000000-6d2e2ba82078a4f11e33JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9100000000-310599f30049c47725fbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-c6f3889b08a126a3a3cfJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-a04101f96fca68ed7279JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00kf-9700000000-af020dec8cc2d013c6c4JSpectraViewer
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