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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:29 UTC
Update Date2022-03-07 02:54:49 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 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. 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is a sweet, chocolate, and creamy tasting compound. Based on a literature review very few articles have been published on 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol.
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
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
  • 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
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point154.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility4549 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.270 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+148.84431661259
DarkChem[M-H]-148.27731661259
DeepCCS[M+H]+151.26230932474
DeepCCS[M-H]-148.90430932474
DeepCCS[M-2H]-182.95730932474
DeepCCS[M+Na]+157.84530932474
AllCCS[M+H]+147.332859911
AllCCS[M+H-H2O]+143.132859911
AllCCS[M+NH4]+151.232859911
AllCCS[M+Na]+152.332859911
AllCCS[M-H]-148.832859911
AllCCS[M+Na-2H]-149.132859911
AllCCS[M+HCOO]-149.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenolCOC1=C(O)C=CC(=C1)C1OCC(C)O12783.1Standard polar33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenolCOC1=C(O)C=CC(=C1)C1OCC(C)O11641.2Standard non polar33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenolCOC1=C(O)C=CC(=C1)C1OCC(C)O11685.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol,1TMS,isomer #1COC1=CC(C2OCC(C)O2)=CC=C1O[Si](C)(C)C1789.5Semi standard non polar33892256
2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol,1TBDMS,isomer #1COC1=CC(C2OCC(C)O2)=CC=C1O[Si](C)(C)C(C)(C)C2042.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-014m-4900000000-c50d10ac1c269bc50c562017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol GC-MS (1 TMS) - 70eV, Positivesplash10-00xr-6190000000-799728d9c8dd3808200b2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)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-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOFsplash10-03di-0190000000-f95bdf3c0de711757c0b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOFsplash10-03di-4690000000-40832bd9ae22e7365e182016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOFsplash10-0abi-5900000000-49674525f1c85a0258bc2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOFsplash10-0a4i-0090000000-ac1e4d7d008e0d5326e82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOFsplash10-0a4i-6960000000-90ade2bf962be88dd1fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOFsplash10-0wbj-1900000000-efa59fafff4486e805aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Positive-QTOFsplash10-03dr-0970000000-34b83920b35d4c96cda52021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Positive-QTOFsplash10-0hti-2910000000-c5188e5cf79eaae8c4752021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Positive-QTOFsplash10-0a70-3900000000-acc3248e2c5d5d43d9dd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 10V, Negative-QTOFsplash10-0a4i-0290000000-bd3d9b2d831a9dd18bed2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 20V, Negative-QTOFsplash10-0v4i-0900000000-836a5dfeca884f547ee32021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol 40V, Negative-QTOFsplash10-0a4i-7950000000-7798d2fd70ecd02904542021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 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
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005631
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.. .