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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:01 UTC
Update Date2023-02-21 17:21:27 UTC
HMDB IDHMDB0031984
Secondary Accession Numbers
  • HMDB31984
Metabolite Identification
Common Name2,5-Dimethoxy-4-(2-propenyl)phenol
Description2,5-Dimethoxy-4-(2-propenyl)phenol, also known as 4-allyl-2,5-dimethoxyphenol, 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. Based on a literature review very few articles have been published on 2,5-Dimethoxy-4-(2-propenyl)phenol.
Structure
Data?1677000087
Synonyms
ValueSource
2,5-Dimethoxy-4-(2-propenyl)phenol, 9ciHMDB
4-Allyl-2,5-dimethoxyphenolHMDB
Chemical FormulaC11H14O3
Average Molecular Weight194.2271
Monoisotopic Molecular Weight194.094294314
IUPAC Name2,5-dimethoxy-4-(prop-2-en-1-yl)phenol
Traditional Name2,5-dimethoxy-4-(prop-2-en-1-yl)phenol
CAS Registry Number90377-06-3
SMILES
COC1=CC(O)=C(OC)C=C1CC=C
InChI Identifier
InChI=1S/C11H14O3/c1-4-5-8-6-11(14-3)9(12)7-10(8)13-2/h4,6-7,12H,1,5H2,2-3H3
InChI KeyWPWFNFQROATLTG-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
  • P-dimethoxybenzene
  • Dimethoxybenzene
  • Methoxyphenol
  • 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 effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility185.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.66 g/LALOGPS
logP2.23ALOGPS
logP2.45ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)9.85ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity55.25 m³·mol⁻¹ChemAxon
Polarizability20.7 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]+143.92131661259
DarkChem[M-H]-143.8131661259
DeepCCS[M+H]+143.38230932474
DeepCCS[M-H]-141.02430932474
DeepCCS[M-2H]-176.07330932474
DeepCCS[M+Na]+151.12530932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+137.932859911
AllCCS[M+NH4]+146.132859911
AllCCS[M+Na]+147.232859911
AllCCS[M-H]-142.032859911
AllCCS[M+Na-2H]-142.632859911
AllCCS[M+HCOO]-143.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethoxy-4-(2-propenyl)phenolCOC1=CC(O)=C(OC)C=C1CC=C2557.0Standard polar33892256
2,5-Dimethoxy-4-(2-propenyl)phenolCOC1=CC(O)=C(OC)C=C1CC=C1561.6Standard non polar33892256
2,5-Dimethoxy-4-(2-propenyl)phenolCOC1=CC(O)=C(OC)C=C1CC=C1556.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dimethoxy-4-(2-propenyl)phenol,1TMS,isomer #1C=CCC1=CC(OC)=C(O[Si](C)(C)C)C=C1OC1610.2Semi standard non polar33892256
2,5-Dimethoxy-4-(2-propenyl)phenol,1TBDMS,isomer #1C=CCC1=CC(OC)=C(O[Si](C)(C)C(C)(C)C)C=C1OC1857.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-01tc-1900000000-c1b3901c3550c16254182017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-0uk9-3290000000-16731ba72be8db577fd42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 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 - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Positive-QTOFsplash10-0002-0900000000-7b1e8cb9cc0c9fff52092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Positive-QTOFsplash10-0002-2900000000-8ce570eb0c43c421a1932016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Positive-QTOFsplash10-0k97-9700000000-1cbf9cf65a9ea75e48f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Negative-QTOFsplash10-0006-0900000000-5f18b1e62c4398eb3e052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Negative-QTOFsplash10-0006-0900000000-44ec3bd8d2bce680e4472016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Negative-QTOFsplash10-0a74-4900000000-f585e53b6b1ff686a94e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Positive-QTOFsplash10-0002-0900000000-adb049ccfe5591d23bc52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Positive-QTOFsplash10-0002-0900000000-a88fb4ad278c70cf25c92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Positive-QTOFsplash10-014i-9600000000-6224d61fba8159dc6b3e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 10V, Negative-QTOFsplash10-0006-0900000000-b336d2e98c182ff7e0b02021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 20V, Negative-QTOFsplash10-01ox-0900000000-5876d485725a86bf0bab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethoxy-4-(2-propenyl)phenol 40V, Negative-QTOFsplash10-03dm-4900000000-5b42211d9aedc235959e2021-09-25Wishart 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+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 IDFDB008677
KNApSAcK IDC00055501
Chemspider ID9227684
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11052523
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1635331
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.. .