Record Information
Version1.0
Creation date2010-04-08 22:09:27 UTC
Update date2019-11-26 03:04:32 UTC
Primary IDFDB011088
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol
Description3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, also known as vanillyl glycol, 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. 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol has been detected, but not quantified in, herbs and spices. This could make 3-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol.
CAS Number220006-74-6
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility4.21 g/LALOGPS
logP-0.12ALOGPS
logP0.4ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)10.16ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area69.92 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.04 m³·mol⁻¹ChemAxon
Polarizability20.44 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC10H14O4
IUPAC name3-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol
InChI IdentifierInChI=1S/C10H14O4/c1-14-10-5-7(2-3-9(10)13)4-8(12)6-11/h2-3,5,8,11-13H,4,6H2,1H3
InChI KeyQGFJORGLNPWXMK-UHFFFAOYSA-N
Isomeric SMILESCOC1=C(O)C=CC(CC(O)CO)=C1
Average Molecular Weight198.2158
Monoisotopic Molecular Weight198.089208936
Classification
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
  • Anisole
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • 1,2-diol
  • Secondary alcohol
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Primary alcohol
  • Hydrocarbon derivative
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00m0-3900000000-46917e23db94a713cbd6Spectrum
Predicted GC-MS3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0fft-8219200000-2258dd017e1666c76e34Spectrum
Predicted GC-MS3-(4-Hydroxy-3-methoxyphenyl)-1,2-propanediol, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000t-0900000000-1facd880112114639a0c2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03ej-1900000000-5747cdcba805aabd27ce2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06y9-4900000000-0bbe834aa67af78eb9312016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0900000000-42a6196302ed5c3350bc2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00mk-1900000000-b8c59f79f4e7b986b8f92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05fr-7900000000-e9d800b160cebdbbc0c52016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000b-0900000000-4427719efcb5eb4f9cf12021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0900000000-5cee371f1fd0d8bec99c2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052r-3900000000-0ba556a0ea7ee6af1c862021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-059b-1900000000-f36b0d67f254dda2d5032021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-58c727da3b38c28e3a482021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-6900000000-6cda2025a9897e2f55602021-09-22View Spectrum
NMRNot Available
ChemSpider ID141911
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID161566
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33093
CRC / DFC (Dictionary of Food Compounds) IDFYO66-C:FYQ23-X
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference