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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:38 UTC
Update Date2023-02-21 17:22:25 UTC
HMDB IDHMDB0032586
Secondary Accession Numbers
  • HMDB32586
Metabolite Identification
Common Name3-(4-Methoxyphenyl)-2-propen-1-ol
Description3-(4-Methoxyphenyl)-2-propen-1-ol, also known as 4-methoxycinnamyl alcohol or 3'-hydroxyanethole, belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. Based on a literature review a significant number of articles have been published on 3-(4-Methoxyphenyl)-2-propen-1-ol.
Structure
Data?1677000145
Synonyms
ValueSource
(e)-3-(4-Methoxyphenyl)-2-propen-1-olHMDB
2-Propen-1-ol, 3-(4-methoxyphenyl)- (9ci)HMDB
3'-HydroxyanetholeHMDB
3-(4-Methoxyphenyl)-(e)-2-propen-1-olHMDB
3-(p-Methoxyphenyl)-2-propen-1-olHMDB
4-Methoxycinnamyl alcoholHMDB
Ghl.PD_Mitscher_leg0.196HMDB
p-Methoxycinnamyl alcoholHMDB
trans-4-Methoxycinnamyl alcoholHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name(2E)-3-(4-methoxyphenyl)prop-2-en-1-ol
Traditional Name(2E)-3-(4-methoxyphenyl)prop-2-en-1-ol
CAS Registry Number53484-50-7
SMILES
COC1=CC=C(\C=C\CO)C=C1
InChI Identifier
InChI=1S/C10H12O2/c1-12-10-6-4-9(5-7-10)3-2-8-11/h2-7,11H,8H2,1H3/b3-2+
InChI KeyNYICIIFSBJOBKE-NSCUHMNNSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassCinnamyl alcohols
Sub ClassNot Available
Direct ParentCinnamyl alcohols
Alternative Parents
Substituents
  • Cinnamyl alcohol
  • Anisole
  • Phenoxy compound
  • Phenol ether
  • Styrene
  • Methoxybenzene
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Primary alcohol
  • Alcohol
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point76 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility4822 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.91 g/LALOGPS
logP2.08ALOGPS
logP1.66ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.62ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.46 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.66 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+140.07931661259
DarkChem[M-H]-138.35331661259
DeepCCS[M+H]+137.2330932474
DeepCCS[M-H]-133.55830932474
DeepCCS[M-2H]-171.12330932474
DeepCCS[M+Na]+146.66130932474
AllCCS[M+H]+135.432859911
AllCCS[M+H-H2O]+130.932859911
AllCCS[M+NH4]+139.532859911
AllCCS[M+Na]+140.732859911
AllCCS[M-H]-137.232859911
AllCCS[M+Na-2H]-138.332859911
AllCCS[M+HCOO]-139.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(4-Methoxyphenyl)-2-propen-1-olCOC1=CC=C(\C=C\CO)C=C12451.9Standard polar33892256
3-(4-Methoxyphenyl)-2-propen-1-olCOC1=CC=C(\C=C\CO)C=C11489.8Standard non polar33892256
3-(4-Methoxyphenyl)-2-propen-1-olCOC1=CC=C(\C=C\CO)C=C11579.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(4-Methoxyphenyl)-2-propen-1-ol,1TMS,isomer #1COC1=CC=C(/C=C/CO[Si](C)(C)C)C=C11698.2Semi standard non polar33892256
3-(4-Methoxyphenyl)-2-propen-1-ol,1TBDMS,isomer #1COC1=CC=C(/C=C/CO[Si](C)(C)C(C)(C)C)C=C11940.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, Positivesplash10-008a-1900000000-cf94f621e793212b3d2d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol GC-MS (1 TMS) - 70eV, Positivesplash10-00di-9630000000-d6e51997744161741c8f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 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 - 3-(4-Methoxyphenyl)-2-propen-1-ol 10V, Positive-QTOFsplash10-00kb-0900000000-b254e737b0ea81d3ae6c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 20V, Positive-QTOFsplash10-0002-1900000000-4ea1ce55f2742ffcea1e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 40V, Positive-QTOFsplash10-100s-5900000000-81a8325c4ee7fa6a75732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 10V, Negative-QTOFsplash10-03di-0900000000-a88a819488e615a07a782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 20V, Negative-QTOFsplash10-03dj-0900000000-91d717282adc3237de782016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 40V, Negative-QTOFsplash10-0691-3900000000-bf2e6bbbda48f363d7972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 10V, Positive-QTOFsplash10-00xr-0900000000-434668d361e68e0573012021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 20V, Positive-QTOFsplash10-00yj-2900000000-02ea281558b74834e6c92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 40V, Positive-QTOFsplash10-02dl-8900000000-8b42ebbb43185bf8d5162021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 10V, Negative-QTOFsplash10-01ot-0900000000-5cabc72ed586e32856502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 20V, Negative-QTOFsplash10-03xu-2900000000-6497851215971771cc332021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(4-Methoxyphenyl)-2-propen-1-ol 40V, Negative-QTOFsplash10-014i-0900000000-123b1d71f0ed667e65af2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB010523
KNApSAcK IDNot Available
Chemspider ID4473596
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5314180
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1462601
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.. .