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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:29 UTC
Update Date2019-07-23 06:20:36 UTC
HMDB IDHMDB0036199
Secondary Accession Numbers
  • HMDB36199
Metabolite Identification
Common Name2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Description2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is present in food as an artifact arising from reaction of BJR54-T flavouring and 1,2-Propanediol DFN63-V solven
Structure
Data?1563862836
Synonyms
ValueSource
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)-phenolHMDB
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9ciHMDB
Vanillin propylene glycol acetalHMDB
Vanillin propylene glycol acetateHMDB
Vanillin propyleneglycol acetalHMDB
Chemical FormulaC11H14O4
Average Molecular Weight210.2265
Monoisotopic Molecular Weight210.089208936
IUPAC Name2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Traditional Name2-methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
CAS Registry Number68527-74-2
SMILES
COC1=C(O)C=CC(=C1)C1OCC(C)O1
InChI Identifier
InChI=1S/C11H14O4/c1-7-6-14-11(15-7)8-3-4-9(12)10(5-8)13-2/h3-5,7,11-12H,6H2,1-2H3
InChI KeyRFGCVZIIIHRESZ-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
  • Phenoxy compound
  • Methoxybenzene
  • Phenol ether
  • Anisole
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Meta-dioxolane
  • Acetal
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

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 Solubility4.31 g/LALOGPS
logP1.22ALOGPS
logP1.91ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)9.88ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity54.3 m³·mol⁻¹ChemAxon
Polarizability21.94 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-014m-4900000000-c50d10ac1c269bc50c56JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-6190000000-799728d9c8dd3808200bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-0190000000-f95bdf3c0de711757c0bJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-4690000000-40832bd9ae22e7365e18JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abi-5900000000-49674525f1c85a0258bcJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-ac1e4d7d008e0d5326e8JSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-6960000000-90ade2bf962be88dd1fbJSpectraViewer | MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0wbj-1900000000-efa59fafff4486e805aaJSpectraViewer | MoNA
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
FoodDB IDFDB015056
KNApSAcK IDNot Available
Chemspider ID98406
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109455
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.. .