ETHYL VANILLIN PROPYLENE GLYCOL ACETAL (CHEM005717)

Record Information
Version1.0
Creation Date2016-05-19 02:05:35 UTC
Update Date2026-08-18 19:01:29 UTC
Accession NumberCHEM005717
Identification
Common NameETHYL VANILLIN PROPYLENE GLYCOL ACETAL
ClassSmall Molecule
Description
2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is present in food as an artifact arising from reaction of BKR94-M flavouring and 1,2-Propanediol DFN63-V solven
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
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
Chemical FormulaC12H16O4
Average Molecular Mass224.253 g/mol
Monoisotopic Mass224.105 g/mol
CAS Registry Number68527-76-4
IUPAC Name2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Traditional Name2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
SMILESCCOC1=C(O)C=CC(=C1)C1OCC(C)O1
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
Chemical Taxonomy
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
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.52 g/LALOGPS
logP1.77ALOGPS
logP2.27ChemAxon
logS-2ALOGPS
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0036203
FooDB IDFDB015061
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID98408
ChEBI IDNot Available
PubChem Compound ID109457
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.