Record Information
Version1.0
Creation date2010-04-08 22:04:56 UTC
Update date2018-01-23 18:49:18 UTC
Primary IDFDB001369
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name1,1-Dimethoxyethane
DescriptionFlavouring ingredient. 1,1-Dimethoxyethane is found in fig.
CAS Number534-15-6
Structure
Thumb
Synonyms
SynonymSource
1,1'-DimethoxyetianeHMDB
1,1-Dimethoxy-ethaneHMDB
1,1-Dimethoxyethane, 9ciHMDB
3-Methyl-2,4-dioxapentaneHMDB
Acetaldehyde dimethyl acetalHMDB
Acetaldehyde methyl acetalHMDB
Acetaldehyde, dimethyl acetalHMDB
CH3CH(OCH3)2HMDB
Dimethoxy-ethaneHMDB
DimethoxyethaneHMDB
Dimethyl acetalHMDB
Dimethyl aldehydeHMDB
DimethylacetalHMDB
Ethylidene dimethyl etherHMDB
FEMA 3426HMDB
Methyl formylHMDB
1,1-Dimethoxyethane [UN2377] [Flammable liquid]biospider
1,1-Dimethoxyethane, 9CIdb_source
Ethane, 1,1-dimethoxy-biospider
Ethane, dimethoxy-biospider
Predicted Properties
PropertyValueSource
Water Solubility167 g/LALOGPS
logP0.26ALOGPS
logP0.42ChemAxon
logS0.27ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity23.71 m³·mol⁻¹ChemAxon
Polarizability10.03 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC4H10O2
IUPAC name1,1-dimethoxyethane
InChI IdentifierInChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
InChI KeySPEUIVXLLWOEMJ-UHFFFAOYSA-N
Isomeric SMILESCOC(C)OC
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 53.31%; H 11.18%; O 35.51%DFC
Melting PointMp -113.2°DFC
Boiling PointBp 64.5°DFC
Experimental Water Solubility1000 mg/mL at 25 oCMERCK INDEX (1989)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.3668DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-edf11ab8e0eda3949d7aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00pi-9000000000-f08d7649704a8ec91f92View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-057i-9000000000-019e56cda5254c65a162View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-888c99470f47c81f0c57View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a4i-9000000000-edf11ab8e0eda3949d7aView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-00pi-9000000000-f08d7649704a8ec91f92View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-057i-9000000000-019e56cda5254c65a162View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0a6r-9000000000-888c99470f47c81f0c57View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6u-9000000000-3b044e6cbb8147c68b4cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0006-9000000000-a0e8c80a141449ffcb9fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-5bbd415d55679125daf0View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0bvj-9000000000-b5bd7e49d4c2dbc2434aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-9000000000-3058aea0d237635b1cb3View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-9000000000-e1c94a4193cc865e5756View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-1f55d3a42e00b2209993View in MoNA
ChemSpider ID13854808
ChEMBL IDCHEMBL3183607
KEGG Compound IDNot Available
Pubchem Compound ID10795
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB30061
CRC / DFC (Dictionary of Food Compounds) IDDFR74-T:BZT10-V
EAFUS ID953
Dr. Duke IDDIMETHYL-ACETAL
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018131
SuperScent IDNot Available
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
sharp
  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.
alcohol
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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.
new mown hay
  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).