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Record Information
Version4.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2019-07-23 06:11:24 UTC
HMDB IDHMDB0032626
Secondary Accession Numbers
  • HMDB32626
Metabolite Identification
Common Name1-Methoxy-4-propylbenzene
Description1-Methoxy-4-propylbenzene, also known as 4-N-propylanisole or 4-propylmethoxybenzene, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Methoxy-4-propylbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Methoxy-4-propylbenzene is a sweet, anise, and fennel. Outside of the human body, 1-methoxy-4-propylbenzene has been detected, but not quantified in, herbs and spices. This could make 1-methoxy-4-propylbenzene a potential biomarker for the consumption of these foods.
Structure
Data?1563862284
Synonyms
ValueSource
1-Methoxy-4-propyl-benzeneHMDB
1-Methoxy-4-propylbenzene, 9ciHMDB
4-N-PropylanisoleHMDB
4-PropylanisoleHMDB
4-Propylanisole, 8ciHMDB
4-PropylmethoxybenzeneHMDB
DihydroanetholeHMDB
FEMA 2930HMDB
Methyl p-propylphenyl etherHMDB
p-N-Propyl anisoleHMDB
p-N-PropylanisoleHMDB
p-Propyl anisoleHMDB
p-Propyl-anisoleHMDB
p-PropylanisoleHMDB
p-PropylmethoxybenzeneHMDB
p-Propylphenol methyl etherHMDB
PropylanisolHMDB
Para-propylanisoleHMDB
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name1-methoxy-4-propylbenzene
Traditional Namebenzene, 1-methoxy-4-propyl-
CAS Registry Number104-45-0
SMILES
CCCC1=CC=C(OC)C=C1
InChI Identifier
InChI=1S/C10H14O/c1-3-4-9-5-7-10(11-2)8-6-9/h5-8H,3-4H2,1-2H3
InChI KeyKBHWKXNXTURZCD-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
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • Alkyl aryl ether
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP3.71ALOGPS
logP3.22ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.76 m³·mol⁻¹ChemAxon
Polarizability17.98 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)splash10-00di-4900000000-020014b6d30ecd0402ceSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5adSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ceSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5adSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-b8e2d7bd54afdc87192cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-5781963799cba70994d4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-43821ac477de902a5533Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-c67e32effd6ee1af1fb8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-fb7c7aab3f2cbfa147ddSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-01855bdee5566b9873c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-4900000000-e045ba9ebdda55510b8dSpectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB010570
KNApSAcK IDNot Available
Chemspider ID13850344
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7702
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.. .