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1,1-Diethoxyethane (FDB008296)

Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2019-11-26 03:02:24 UTC
Primary IDFDB008296
Secondary Accession NumbersNot Available
Chemical Information
FooDB 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.
CAS Number105-57-7
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Not AvailableNot Available
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H14O2
IUPAC name1,1-diethoxyethane
InChI IdentifierInChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N
Isomeric SMILESCCOC(C)OCC
Average Molecular Weight118.1742
Monoisotopic Molecular Weight118.099379692
Classification
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
Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 60.98%; H 11.94%; O 27.08%DFC
Melting Point-100 oC
Boiling PointBp22 21°DFC
Experimental Water Solubility44 mg/mL at 25 oCYALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP0.84HANSCH,C ET AL. (1995)
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.3805DFC
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-a15185ca3da2eb72c9ddSpectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-006t-9000000000-3b353ea9f033af3d7ad3Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9400000000-516028f89361714358f7Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-6582cb6aae4d8aeab82aSpectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-1f9d4f5641ee98603aa4Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-006t-9100000000-7effe9459ca9da9eed08Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-a15185ca3da2eb72c9ddSpectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-006t-9000000000-3b353ea9f033af3d7ad3Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9400000000-516028f89361714358f7Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-6582cb6aae4d8aeab82aSpectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-0002-9000000000-1f9d4f5641ee98603aa4Spectrum
GC-MS1,1-Diethoxyethane, non-derivatized, GC-MS Spectrumsplash10-006t-9100000000-7effe9459ca9da9eed08Spectrum
Predicted GC-MS1,1-Diethoxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9000000000-7a533ffac0916e855eb5Spectrum
Predicted GC-MS1,1-Diethoxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-5a42c2c1f496d2219a262016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9800000000-6c9f047b6866d8a9ae272016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006w-9000000000-bce62bdca4639d7f46fb2016-08-04View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-05g0-9000000000-c392373f19f1f0fd26632021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-381aa0538e40505370292021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01ow-9000000000-e757966e0d247425da5e2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-d7c42e9c498c7007c2942016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-9200000000-1151fc8fea5c70a334d12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-445a84c0043f25b98c3d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-006t-9000000000-5aaa9d672f0bdef6d0b82021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9000000000-35a559d5879fc02b84eb2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9000000000-c9b53242c3f4210a2f3a2021-09-22View Spectrum
NMRNot Available
ChemSpider ID13835836
ChEMBL IDCHEMBL1338583
KEGG Compound IDNot Available
Pubchem Compound ID7765
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31644
CRC / DFC (Dictionary of Food Compounds) IDDFR73-S:DFR73-S
EAFUS ID4
Dr. Duke IDACETAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet ID105-57-7
GoodScent IDrw1019481
SuperScent ID7765
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cream
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
honey
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tart
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
ether
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
nut
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).