Record Information
Version1.0
Creation date2010-04-08 22:12:17 UTC
Update date2015-07-20 23:26:53 UTC
Primary IDFDB016194
Secondary Accession NumbersNot Available
Chemical Information
FooDB NamePotassium 2-(1'-ethoxy) ethoxypropanoate
DescriptionAcetaldehyde generating agent, used to impart a fresh flavour to orange drinks and other foodstuffs
CAS Number100743-68-8
Structure
Thumb
Synonyms
SynonymSource
Potassium 2-(1'-ethoxy) ethoxypropanoic acidGenerator
FEMA 3752HMDB
Potassium lactate 1-ethoxyethyl etherHMDB
Potassium 2-(1-ethoxyethoxy)propanoic acidGenerator
Potassium 2-(1'-ethoxy) ethoxypropanoatemanual
Potassium Lactate 1-ethoxyethyl Etherbiospider
Predicted Properties
PropertyValueSource
Water Solubility31.5 g/LALOGPS
logP0.99ALOGPS
logP0.82ChemAxon
logS-0.8ALOGPS
pKa (Strongest Acidic)4.08ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area58.59 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity49.87 m³·mol⁻¹ChemAxon
Polarizability16.38 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC7H13KO4
IUPAC namepotassium 2-(1-ethoxyethoxy)propanoate
InChI IdentifierInChI=1S/C7H14O4.K/c1-4-10-6(3)11-5(2)7(8)9;/h5-6H,4H2,1-3H3,(H,8,9);/q;+1/p-1
InChI KeyKUWQDXACCYCNOY-UHFFFAOYSA-M
Isomeric SMILES[K+].CCOC(C)OC(C)C([O-])=O
Average Molecular Weight200.274
Monoisotopic Molecular Weight200.045090765
Classification
Description belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid salts
Alternative Parents
Substituents
  • Carboxylic acid salt
  • Organic alkali metal salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Acetal
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic potassium salt
  • Organic salt
  • Organic zwitterion
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionNot Available
Melting PointNot Available
Boiling PointNot Available
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0229-9400000000-2797506edc9ebcb7b63aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fia-8920000000-3a27b5a12b1a2b190a85View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00ds-9200000000-d02063948c7ef5497ec8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00dj-9000000000-3f83f40764ee05ee45b5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-006t-5900000000-9cbc1a8920d04ec85774View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9200000000-25e78072c83ee4fbab06View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00du-9000000000-c9e998d82faf99d65833View in MoNA
ChemSpider ID14733157
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID23720076
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB37192
CRC / DFC (Dictionary of Food Compounds) IDKOO60-H:KOQ38-Q
EAFUS ID3122
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1038071
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
odorless
  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