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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:50:51 UTC
Update Date2021-10-13 06:25:08 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

Biological location

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point212.00 to 213.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility63.36 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.656 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.066 g/LALOGPS
logP10(3.71) g/LALOGPS
logP10(3.22) g/LChemAxon
logS10(-3.4) g/LALOGPS
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 Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.81331661259
DarkChem[M-H]-131.80131661259
DeepCCS[M+H]+135.91630932474
DeepCCS[M-H]-132.08730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methoxy-4-propylbenzeneCCCC1=CC=C(OC)C=C11620.0Standard polar33892256
1-Methoxy-4-propylbenzeneCCCC1=CC=C(OC)C=C11182.3Standard non polar33892256
1-Methoxy-4-propylbenzeneCCCC1=CC=C(OC)C=C11197.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-propylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ce2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-propylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5ad2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-propylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-020014b6d30ecd0402ce2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methoxy-4-propylbenzene EI-B (Non-derivatized)splash10-00di-4900000000-22bc0f8539c6db1ca5ad2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-4-propylbenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-2900000000-b8e2d7bd54afdc87192c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-4-propylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methoxy-4-propylbenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 10V, Positive-QTOFsplash10-0udi-0900000000-5781963799cba70994d42016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 20V, Positive-QTOFsplash10-0udi-2900000000-43821ac477de902a55332016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 40V, Positive-QTOFsplash10-0006-9300000000-c67e32effd6ee1af1fb82016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-fb7c7aab3f2cbfa147dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-01855bdee5566b9873c72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 40V, Negative-QTOFsplash10-00lr-4900000000-e045ba9ebdda55510b8d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 10V, Positive-QTOFsplash10-0udi-1900000000-1945b8d78af4526176662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 20V, Positive-QTOFsplash10-0k96-6900000000-122e7a186a69efa462512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 40V, Positive-QTOFsplash10-0fvl-9000000000-5d321cad8309e7d259af2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 10V, Negative-QTOFsplash10-0002-0900000000-22917433edc8ad9dbc2e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 20V, Negative-QTOFsplash10-0002-0900000000-3376cf11b74fcc33c16a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methoxy-4-propylbenzene 40V, Negative-QTOFsplash10-05ox-9600000000-d2bee418506de51042af2021-09-22Wishart LabView 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
Good Scents IDrw1024291
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.. .