Record Information
Version1.0
Creation date2010-04-08 22:08:01 UTC
Update date2015-07-20 22:20:44 UTC
Primary IDFDB008296
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Diethoxyethane
DescriptionFlavouring ingredient used in fruit, rum and whisky flavours
CAS Number105-57-7
Structure
Thumb
Synonyms
SynonymSource
1, 1-Diaethoxy-aethan(GERMAN)biospider
1, 1-Diethoxyethanebiospider
1,1-Diaethoxy-aethanbiospider
1,1-Diethoxy-ethaanbiospider
1,1-Diethoxy-ethaneHMDB
1,1-Diethoxyacetalbiospider
1,1-Dietossietanobiospider
Acetaalbiospider
Acetaldb_source
Acetal (acetaldehyde diethyl acetal)biospider
Acetal (van)biospider
Acetal [UN1088] [Flammable liquid]biospider
Acetal diethyliquebiospider
Acetal homopolymer resinbiospider
Acetal resinbiospider
Acetaldehyde diethyl acetaldb_source
Acetaldehyde ethyl acetalbiospider
Acetaldehyde, diethyl acetalbiospider
Acetalebiospider
Aceton NSbiospider
Acetron GPbiospider
AT-20GFbiospider
Cadco acetalbiospider
Capsicum annuum lbiospider
CH3CH(OC2H5)2biospider
Delrin 100biospider
Delrin 100AF, 500AFbiospider
Delrin 100STbiospider
Delrin 107biospider
Delrin 150SAbiospider
Delrin 500biospider
Delrin 500Tbiospider
Delrin 507biospider
Delrin 550SAbiospider
Delrin 570biospider
Delrin 900biospider
Delrin af blendbiospider
Diaethylacetalbiospider
Diaethylacetal(german)biospider
Diethoxy-1,1-ethanebiospider
Diethoxy-ethaneHMDB
Diethyl acetalbiospider
Diethylacetalbiospider
Electrafil J-80/CF/10/TF/10biospider
Ethane, 1,1-diethoxy-biospider
Ethane, 1,1-diethoxy-, homopolymerbiospider
Ethane, diethoxy-biospider
Ethylidene diethyl etherdb_source
Ethylidenediethyl etherbiospider
Ethylidine diethyl etherbiospider
FEMA 2002db_source
Polyacetalbiospider
Thermocomp KB-1008biospider
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
Chemical FormulaC6H14O2
IUPAC name1,1-diethoxyethane
InChI IdentifierInChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyInChIKey=DHKHKXVYLBGOIT-UHFFFAOYSA-N
Isomeric SMILESCCOC(C)OCC
Average Molecular Weight118
Monoisotopic Molecular Weight118
Classification
DescriptionThis compound belongs to the class of organic compounds known as acetals. These are organic compounds containing the acetal functional group.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassAcetals
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-a15185ca3da2eb72c9ddView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9000000000-3b353ea9f033af3d7ad3View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-0002-9400000000-516028f89361714358f7View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-6582cb6aae4d8aeab82aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-9000000000-1f9d4f5641ee98603aa4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-006t-9100000000-7effe9459ca9da9eed08View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-9000000000-7a533ffac0916e855eb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-4900000000-d7c42e9c498c7007c294View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00r2-9200000000-1151fc8fea5c70a334d1View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-002b-9000000000-445a84c0043f25b98c3dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-4900000000-5a42c2c1f496d2219a26View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9800000000-6c9f047b6866d8a9ae27View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-006w-9000000000-bce62bdca4639d7f46fbView in MoNA
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
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).