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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:53:29 UTC
Update Date2019-07-23 06:24:25 UTC
HMDB IDHMDB0037642
Secondary Accession Numbers
  • HMDB37642
Metabolite Identification
Common Name4-(Butoxymethyl)-2-methoxyphenol
Description4-(Butoxymethyl)-2-methoxyphenol is a cooling agent used in confectionery etc.
Structure
Data?1563863065
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
DescriptionThis compound belongs to the class of organic compounds known as methoxyphenols. These 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
Disposition

Biological location:

Source:

Role

Industrial application:

Biological role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted 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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-5900000000-202cf05e8dfcae8e460aJSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0a4i-5190000000-677eda82d145dafdf859JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-2590000000-771f5094a036f62b155aJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9820000000-a8f02d15f2f25e3e1621JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4r-8900000000-1241791f62a5cee093cdJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1290000000-36bb7ac1e4dfa8b62c7cJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-3940000000-8aa1366381a7e25eb8b6JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0abi-7900000000-fbd7d5def64fab8d5a1dJSpectraViewer | MoNA
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
FoodDB 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
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.. .