Record Information
Version1.0
Creation date2010-04-08 22:09:11 UTC
Update date2015-07-20 22:33:50 UTC
Primary IDFDB010569
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name4-Propylphenol
Description4-Propylphenol, also known as dihydrochavicol or fema 3649, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 4-Propylphenol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-Propylphenol is a medicinal and phenolic tasting compound.
CAS Number645-56-7
Structure
Thumb
Synonyms
SynonymSource
4-Propyl-phenolHMDB
1-(4-Hydroxyphenyl)propaneHMDB
1-Hydroxy-4-N-propylbenzeneHMDB
1-Hydroxy-4-propylbenzeneHMDB
4-N-PropylphenolHMDB
4-Propylphenol, potassiumHMDB
DihydrochavicolHMDB
FEMA 3649HMDB
p-HydroxypropylbenzeneHMDB
p-N-PropylphenolHMDB
p-Propyl-phenolHMDB
p-PropylphenolHMDB
1-Hydroxy-4-n-propylbenzenebiospider
4-n-Propylphenolbiospider
p-n-Propylphenolbiospider
P-Propyl-phenolHMDB
Predicted Properties
PropertyValueSource
Water Solubility1.63 g/LALOGPS
logP3.01ALOGPS
logP3.07ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.31ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.28 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC9H12O
IUPAC name4-propylphenol
InChI IdentifierInChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
InChI KeyKLSLBUSXWBJMEC-UHFFFAOYSA-N
Isomeric SMILESCCCC1=CC=C(O)C=C1
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-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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 PointMp 21-22°DFC
Boiling PointBp19 120°DFC
Experimental Water Solubility1.28 mg/mL at 25 oCSHIU,WY et al. (1994)
Experimental logP3.20SANGSTER (1993)
Experimental pKapKa1 10.34 (20°)DFC
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd04 1.09DFC
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-858c711ebaae485560d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-858c711ebaae485560d5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8ba5a6371b85b0a13009View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05di-5900000000-c9a0d578ebacd321bdd0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6897af31a55c6b6c489aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-43041e9d28106a219141View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-08fc8dee797b19a7e4c3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7f68ba72b07d358127abView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-d5b3c2a3b85333fb73a1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-6900000000-effca18f66999dc6aafbView in MoNA
ChemSpider ID12060
ChEMBL IDCHEMBL35297
KEGG Compound IDC14311
Pubchem Compound ID12580
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB32625
CRC / DFC (Dictionary of Food Compounds) IDFDL96-F:FDL96-F
EAFUS ID3232
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1037241
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.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference