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Record Information
Version5.0
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 para-propylanisole, belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1-Methoxy-4-propylbenzene is a sweet, anise, and fennel tasting compound. 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. Based on a literature review very few articles have been published on 1-Methoxy-4-propylbenzene.
Structure
Data?1563862284
Synonyms
ValueSource
Para-propylanisoleMeSH
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
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 Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Molecular 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
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available132.81331661259
DarkChem[M-H]-PredictedNot Available131.80131661259

Retention Indices

Underivatized

Not Available

Derivatized

Not Available
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ce2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5ad2017-09-12View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ce2018-05-18View Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5ad2018-05-18View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-b8e2d7bd54afdc87192c2017-09-01View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-5781963799cba70994d42016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2900000000-43821ac477de902a55332016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9300000000-c67e32effd6ee1af1fb82016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-fb7c7aab3f2cbfa147dd2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0900000000-01855bdee5566b9873c72016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00lr-4900000000-e045ba9ebdda55510b8d2016-08-03View Spectrum
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 IDC00056377
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 IDNot Available
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.. .