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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:36 UTC
Update Date2023-02-21 17:21:05 UTC
HMDB IDHMDB0031644
Secondary Accession Numbers
  • HMDB31644
Metabolite Identification
Common Name1,1-Diethoxyethane
Description1,1-Diethoxyethane belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. 1,1-Diethoxyethane is a sweet, cream, and earthy tasting compound. 1,1-Diethoxyethane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), garden onions (Allium cepa), grape wine, and prickly pears (Opuntia). This could make 1,1-diethoxyethane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.
Structure
Thumb
Synonyms
Chemical FormulaC6H14O2
Average Molecular Weight118.1742
Monoisotopic Molecular Weight118.099379692
IUPAC Name1,1-diethoxyethane
Traditional Name1,1-diethoxyethane
CAS Registry Number105-57-7
SMILES
CCOC(C)OCC
InChI Identifier
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Disposition
ProcessNot Available
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-100 °CNot Available
Boiling Point102.00 to 104.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44 mg/mL at 25 °CNot Available
LogP0.84Not Available
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 IDFDB008296
KNApSAcK IDC00050423
Chemspider ID13835836
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1-Diethoxyethane
METLIN IDNot Available
PubChem Compound7765
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019481
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References