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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2019-07-23 06:11:24 UTC
HMDB IDHMDB0032625
Secondary Accession Numbers
  • HMDB32625
Metabolite Identification
Common 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.
Structure
Data?1563862284
Synonyms
ValueSource
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
Chemical FormulaC9H12O
Average Molecular Weight136.191
Monoisotopic Molecular Weight136.088815006
IUPAC Name4-propylphenol
Traditional Name4-propylphenol
CAS Registry Number645-56-7
SMILES
CCCC1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C9H12O/c1-2-3-8-4-6-9(10)7-5-8/h4-7,10H,2-3H2,1H3
InChI KeyKLSLBUSXWBJMEC-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-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:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point21 - 22 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.28 mg/mL at 25 °CNot Available
LogP3.20Not Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-858c711ebaae485560d5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-3900000000-858c711ebaae485560d5Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-8ba5a6371b85b0a13009Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-05di-5900000000-c9a0d578ebacd321bdd0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0900000000-6897af31a55c6b6c489aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000i-4900000000-43041e9d28106a219141Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00kf-9200000000-08fc8dee797b19a7e4c3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0900000000-7f68ba72b07d358127abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-0900000000-d5b3c2a3b85333fb73a1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05n3-6900000000-effca18f66999dc6aafbSpectrum
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 IDFDB010569
KNApSAcK IDNot Available
Chemspider ID12060
KEGG Compound IDC14311
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12580
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB ID
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.. .