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Identification
YMDB IDYMDB01369
Name1,1-Diethoxy ethane
SpeciesSaccharomyces cerevisiae
StrainBrewer's yeast
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. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.
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
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a15185ca3da2eb72c9ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9000000000-3b353ea9f033af3d7ad3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9400000000-516028f89361714358f7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-6582cb6aae4d8aeab82aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-1f9d4f5641ee98603aa4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9100000000-7effe9459ca9da9eed08JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a15185ca3da2eb72c9ddJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9000000000-3b353ea9f033af3d7ad3JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9400000000-516028f89361714358f7JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-6582cb6aae4d8aeab82aJSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-1f9d4f5641ee98603aa4JSpectraViewer | MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9100000000-7effe9459ca9da9eed08JSpectraViewer | MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-9000000000-7a533ffac0916e855eb5JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-d7c42e9c498c7007c294JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-9200000000-1151fc8fea5c70a334d1JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-445a84c0043f25b98c3dJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-5a42c2c1f496d2219a26JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9800000000-6c9f047b6866d8a9ae27JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006w-9000000000-bce62bdca4639d7f46fbJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-9000000000-5aaa9d672f0bdef6d0b8JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-35a559d5879fc02b84ebJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9000000000-c9b53242c3f4210a2f3aJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05g0-9000000000-c392373f19f1f0fd2663JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-381aa0538e4050537029JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-9000000000-e757966e0d247425da5eJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
1D NMR13C NMR SpectrumNot AvailableJSpectraViewer
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
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