You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Yeast Metabolome Database.
Identification
YMDB IDYMDB01369
Name1,1-Diethoxy ethane
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
Description1,1-Diethoxyethane, also known as 1,1-diethoxyethane or diaethyl1,1-diethoxyethane, belongs to the class of organic compounds known as 1,1-diethoxyethanes. 1,1-diethoxyethanes 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 1,1-diethoxyethanes have different R' groups. 1,1-Diethoxyethane exists as a solid, possibly soluble (in water), and an extremely weak basic (essentially neutral) compound (based on its pKa) molecule. 1,1-Diethoxyethane exists in all eukaryotes, ranging from yeast to humans.
Structure
Thumb
Synonyms
  • 1, 1-Diethoxyethane
  • 1,1-Diaethoxy-aethan
  • 1,1-Diethoxy-ethaan
  • 1,1-Diethoxyacetal
  • 1,1-Diethoxyethane
  • 1,1-Dietossietano
  • Acetal
  • acetal (acetaldehyde diethyl acetal)
  • Acetaldehyde diethyl acetal
  • Acetaldehyde, diethyl acetal
  • Acetale
  • Acetol
  • AT-20GF
  • bimethyl
  • Cadco acetal
  • Capsicum annuum l
  • Diaethylacetal
  • diethoxy-1,1-ethane
  • Diethyl acetal
  • dimethyl
  • Ethan
  • ETHANE
  • Ethane, 1,1-diethoxy-
  • ethyl hydride
  • Ethylidene diethyl ether
  • Ethylidine diethyl ether
  • methylmethane
  • 1,1-Diethoxy-ethane
  • Acetaal
  • Acetal diethylique
  • Acetal homopolymer resin
  • Acetal resin
  • Acetaldehyde ethyl acetal
  • Aceton NS
  • Acetron GP
  • CH3CH(OC2H5)2
  • Delrin 100
  • Delrin 100af, 500af
  • Delrin 100ST
  • Delrin 107
  • Delrin 150Sa
  • Delrin 500
  • Delrin 500T
  • Delrin 507
  • Delrin 550Sa
  • Delrin 570
  • Delrin 900
  • Delrin af blend
  • Diethoxy-ethane
  • Diethylacetal
  • Electrafil J-80/cf/10/tf/10
  • Ethane, 1,1-diethoxy-, homopolymer
  • Ethylidenediethyl ether
  • FEMA 2002
  • Polyacetal
  • Thermocomp KB-1008
  • 1,1- Diethoxyethane
CAS number75-07-0
WeightAverage: 118.1742
Monoisotopic: 118.099379692
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N
InChIInChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
IUPAC Name1,1-diethoxyethane
Traditional IUPAC Name1,1-diethoxyethane
Chemical FormulaC6H14O2
SMILESCCOC(C)OCC
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
Physical Properties
StateLiquid
Charge0
Melting point-123 °C
Experimental Properties
PropertyValueReference
Water Solubility1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]PhysProp
LogP-0.34 [TSCATS]PhysProp
Predicted Properties
PropertyValueSource
Water Solubility27.4 g/LALOGPS
logP1.19ALOGPS
logP1.13ChemAxon
logS-0.64ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.2 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations
  • extracellular
Organoleptic PropertiesNot Available
SMPDB PathwaysNot Available
KEGG PathwaysNot Available
SMPDB ReactionsNot Available
KEGG ReactionsNot Available
Concentrations
Intracellular ConcentrationsNot Available
Extracellular ConcentrationsNot Available
Spectra
Spectra
References
References:
  • Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225
Synthesis Reference:Not Available
External Links:
ResourceLink
CHEBI ID15343
HMDB IDHMDB00990
Pubchem Compound ID7765
Kegg IDNot Available
ChemSpider ID13835836
FOODB IDFDB008296
WikipediaAcetaldehyde
BioCyc IDACETALD