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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:29 UTC
Update Date2023-02-21 17:25:55 UTC
HMDB IDHMDB0037642
Secondary Accession Numbers
  • HMDB37642
Metabolite Identification
Common Name4-(Butoxymethyl)-2-methoxyphenol
Description4-(Butoxymethyl)-2-methoxyphenol 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. 4-(Butoxymethyl)-2-methoxyphenol is a fruity and vanilla tasting compound. Based on a literature review very few articles have been published on 4-(Butoxymethyl)-2-methoxyphenol.
Structure
Data?1677000355
Synonyms
ValueSource
4-(Butoxymethyl)-2-methoxy-phenolHMDB
4-(Butoxymethyl)-2-methoxyphenol, 9ciHMDB
Butyl vanillyl etherHMDB
Vanillyl butyl etherHMDB
Chemical FormulaC12H18O3
Average Molecular Weight210.2695
Monoisotopic Molecular Weight210.125594442
IUPAC Name4-(butoxymethyl)-2-methoxyphenol
Traditional Name4-(butoxymethyl)-2-methoxyphenol
CAS Registry Number82654-98-6
SMILES
CCCCOCC1=CC(OC)=C(O)C=C1
InChI Identifier
InChI=1S/C12H18O3/c1-3-4-7-15-9-10-5-6-11(13)12(8-10)14-2/h5-6,8,13H,3-4,7,9H2,1-2H3
InChI KeyVLDFMKOUUQYFGF-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
  • Benzylether
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point241.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility236.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.590 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.42 g/LALOGPS
logP2.78ALOGPS
logP2.71ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)9.91ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.69 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.94 m³·mol⁻¹ChemAxon
Polarizability24.21 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]+149.24931661259
DarkChem[M-H]-146.96731661259
DeepCCS[M+H]+152.99830932474
DeepCCS[M-H]-149.17130932474
DeepCCS[M-2H]-186.62730932474
DeepCCS[M+Na]+162.29130932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.232859911
AllCCS[M+NH4]+152.632859911
AllCCS[M+Na]+153.632859911
AllCCS[M-H]-152.032859911
AllCCS[M+Na-2H]-152.932859911
AllCCS[M+HCOO]-153.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-(Butoxymethyl)-2-methoxyphenolCCCCOCC1=CC(OC)=C(O)C=C12605.3Standard polar33892256
4-(Butoxymethyl)-2-methoxyphenolCCCCOCC1=CC(OC)=C(O)C=C11655.6Standard non polar33892256
4-(Butoxymethyl)-2-methoxyphenolCCCCOCC1=CC(OC)=C(O)C=C11673.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-(Butoxymethyl)-2-methoxyphenol,1TMS,isomer #1CCCCOCC1=CC=C(O[Si](C)(C)C)C(OC)=C11727.1Semi standard non polar33892256
4-(Butoxymethyl)-2-methoxyphenol,1TBDMS,isomer #1CCCCOCC1=CC=C(O[Si](C)(C)C(C)(C)C)C(OC)=C11965.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5900000000-202cf05e8dfcae8e460a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-5190000000-677eda82d145dafdf8592017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 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 - 4-(Butoxymethyl)-2-methoxyphenol 10V, Positive-QTOFsplash10-03di-2590000000-771f5094a036f62b155a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Positive-QTOFsplash10-0a4r-9820000000-a8f02d15f2f25e3e16212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Positive-QTOFsplash10-0a4r-8900000000-1241791f62a5cee093cd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Negative-QTOFsplash10-0a4i-1290000000-36bb7ac1e4dfa8b62c7c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Negative-QTOFsplash10-0a4i-3940000000-8aa1366381a7e25eb8b62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Negative-QTOFsplash10-0abi-7900000000-fbd7d5def64fab8d5a1d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Positive-QTOFsplash10-01p9-0950000000-f24ec783b2b99b3c48ac2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Positive-QTOFsplash10-000i-2900000000-c0a35bdf1fff12e5924f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Positive-QTOFsplash10-0a4r-7900000000-bd76f9e459d2f89f3fa82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 10V, Negative-QTOFsplash10-0a4i-2090000000-6fe3c31877f58fc2dbc92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 20V, Negative-QTOFsplash10-00dr-3900000000-3c8c554e9616841a16662021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-(Butoxymethyl)-2-methoxyphenol 40V, Negative-QTOFsplash10-0596-9700000000-f30ee6804c5561ae4bd02021-09-22Wishart 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
  • 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 IDDB11299
Phenol Explorer Compound IDNot Available
FooDB IDFDB016758
KNApSAcK IDNot Available
Chemspider ID4260417
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5084146
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038461
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.. .