Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:11:37 UTC
Update date2015-07-20 23:14:17 UTC
Primary IDFDB015061
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
DescriptionPresent in food as an artifact arising from reaction of BKR94-M flavouring and 1,2-Propanediol DFN63-V solvent
CAS Number68527-76-4
Structure
Thumb
Synonyms
SynonymSource
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)-phenolHMDB
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9ciHMDB
Ethyl vanillin propylene glycol acetalHMDB
Ethyl vanillin propyleneglycol acetalHMDB
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 9CIdb_source
Phenol, 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)-biospider
Predicted Properties
PropertyValueSource
Water Solubility2.52 g/LALOGPS
logP1.77ALOGPS
logP2.27ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.92 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity59.05 m³·mol⁻¹ChemAxon
Polarizability24.12 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC12H16O4
IUPAC name2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
InChI IdentifierInChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3
InChI KeyIFUIILQWHYHIEK-UHFFFAOYSA-N
Isomeric SMILESCCOC1=C(O)C=CC(=C1)C1OCC(C)O1
Average Molecular Weight224.253
Monoisotopic Molecular Weight224.104859
Classification
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • Meta-dioxolane
  • Oxacycle
  • Organoheterocyclic compound
  • Ether
  • Acetal
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 64.27%; H 7.19%; O 28.54%DFC
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-055b-3910000000-162f6599a9498d6a71a3View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positivesplash10-0uxr-3090000000-d64d94bdf0452156e44aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-0490000000-30d506a86be98be7526cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-004i-4950000000-241ef24993ef94d406ffView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-3900000000-ae101d71fff4a45bdad7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-1290000000-401060a636d3eccb0b6cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-05fs-4940000000-830070403f3ed3cd0f68View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-02t9-1900000000-b50fd8f8ca2e4bd55953View in MoNA
ChemSpider ID98408
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID109457
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB36203
CRC / DFC (Dictionary of Food Compounds) IDJXY02-P:JYB00-J
EAFUS ID1323
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1043991
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vanilla
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
spicy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference