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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:03 UTC
Update Date2019-07-23 06:10:24 UTC
HMDB IDHMDB0032135
Secondary Accession Numbers
  • HMDB32135
Metabolite Identification
Common Name2-Methoxy-4-propylphenol
Description2-Methoxy-4-propylphenol belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. 2-Methoxy-4-propylphenol is a sweet, allspice, and anise tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-propylphenol.
Structure
Data?1563862224
Synonyms
ValueSource
(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-(4-Hydroxy-3-methoxyphenyl)propaneHMDB
1-Propyl-3-methoxy-4-hydroxybenzeneHMDB
2-Methoxy-4-(1-propyl)phenolHMDB
2-Methoxy-4-N-propylphenolHMDB
2-Methoxy-4-propyl-phenolHMDB
2-Methoxy-4-propylphenol (P-propylguaiacol)HMDB
2-Methoxy-4-propylphenol, 9ciHMDB
4-Hydroxy-3-methoxypropylbenzeneHMDB
4-Propyl-2-methoxyphenolHMDB
4-Propyl-2-methoxyphenol (4-propylguaiacol)HMDB
4-Propyl-guaiacolHMDB
4-Propyl-O-methoxyphenolHMDB
4-PropylguaiacolHMDB
5-Propyl-O-hydroxyanisoleHMDB
CerulignolHMDB
CoerulignolHMDB
DihydroeugenolHMDB
Eugenol dihydroHMDB
GuaiacylpropaneHMDB
P-N-PropylguaiacolHMDB
P-PropylguaiacolHMDB
Phenol, 4-propyl, 2-methoxyHMDB
PropylguaiacolHMDB
Chemical FormulaC10H14O2
Average Molecular Weight166.217
Monoisotopic Molecular Weight166.099379692
IUPAC Name2-methoxy-4-propylphenol
Traditional Namephenol, 2-methoxy-4-propyl-
CAS Registry Number2785-87-7
SMILES
CCCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C10H14O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h5-7,11H,3-4H2,1-2H3
InChI KeyPXIKRTCSSLJURC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassMethoxyphenols
Direct ParentMethoxyphenols
Alternative Parents
Substituents
  • Methoxyphenol
  • Phenylpropane
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Biological location:

Source:

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 Solubility0.89 g/LALOGPS
logP2.87ALOGPS
logP2.91ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.29ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.75 m³·mol⁻¹ChemAxon
Polarizability18.78 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Collision Cross Sections

NameAdductTypeData SourceValueReference
DarkChem[M+H]+PredictedNot Available136.33131661259
DarkChem[M-H]-PredictedNot Available135.83131661259

Retention Indices

Underivatized

Not Available

Derivatized

DerivativeValueReference
2-Methoxy-4-propylphenol,1TMS,#11435.7399https://arxiv.org/abs/1905.12712
2-Methoxy-4-propylphenol,1TBDMS,#11679.8971https://arxiv.org/abs/1905.12712
Spectra

GC-MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f9i-2900000000-51ab1f04188439c1f6632016-09-22View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00di-8690000000-12ed44035d829a9f7ff42017-10-06View Spectrum
MSMass Spectrum (Electron Ionization)splash10-000i-7900000000-972dcdcdab5502fe481a2014-09-20View Spectrum

LC-MS/MS

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0900000000-646bc22bdc72fdc8df592016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-2900000000-60aaf34920a151b1ce532016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f6x-9200000000-bb7502bb9a87017830952016-06-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0900000000-397c386607b8c61e83b42016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0900000000-a72a438f24be53c7f6402016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mn-4900000000-c92b92d205fe2182af192016-08-03View Spectrum
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 IDFDB008859
KNApSAcK IDNot Available
Chemspider ID16763
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound17739
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.. .