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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:15:44 UTC
Update Date2022-03-07 02:54:49 UTC
HMDB IDHMDB0036203
Secondary Accession Numbers
  • HMDB36203
Metabolite Identification
Common Name2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Description2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is a sweet, creamy, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol.
Structure
Thumb
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 Weight224.253
Monoisotopic Molecular Weight224.104859
IUPAC Name2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
Traditional Name2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol
CAS Registry Number68527-76-4
SMILES
CCOC1=C(O)C=CC(=C1)C1OCC(C)O1
InChI Identifier
InChI=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
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point160.00 °C. @ 1.00 mm HgThe Good Scents Company Information System
Water Solubility1460 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.779 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB015061
KNApSAcK IDNot Available
Chemspider ID98408
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound109457
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1043991
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.. .