ContaminantDB: POTASSIUM 2-(1'-ETHOXY)ETHOXYPROPANOATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:23:25 UTC

Update Date

2016-11-09 01:09:53 UTC

Accession Number

CHEM007263

Identification

Common Name

POTASSIUM 2-(1'-ETHOXY)ETHOXYPROPANOATE

Class

Small Molecule

Description

Acetaldehyde generating agent, used to impart a fresh flavour to orange drinks and other foodstuffs

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Potassium 2-(1'-ethoxy) ethoxypropanoic acid	Generator
FEMA 3752	HMDB
Potassium lactate 1-ethoxyethyl ether	HMDB
Potassium 2-(1-ethoxyethoxy)propanoic acid	Generator

Chemical Formula

C₇H₁₃KO₄

Average Molecular Mass

200.274 g/mol

Monoisotopic Mass

200.045 g/mol

CAS Registry Number

100743-68-8

IUPAC Name

potassium 2-(1-ethoxyethoxy)propanoate

Traditional Name

potassium 2-(1-ethoxyethoxy)propanoate

SMILES

[K+].CCOC(C)OC(C)C([O-])=O

InChI Identifier

InChI=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 Key

KUWQDXACCYCNOY-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as carboxylic acid salts. These are ionic derivatives of carboxylic acid.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	31.5 g/L	ALOGPS
logP	0.99	ALOGPS
logP	0.82	ChemAxon
logS	-0.8	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	58.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.87 m³·mol⁻¹	ChemAxon
Polarizability	16.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-9400000000-2797506edc9ebcb7b63a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fia-8920000000-3a27b5a12b1a2b190a85	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00ds-9200000000-d02063948c7ef5497ec8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-3f83f40764ee05ee45b5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006t-5900000000-9cbc1a8920d04ec85774	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9200000000-25e78072c83ee4fbab06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00du-9000000000-c9e998d82faf99d65833	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0037192

FooDB ID

FDB016194

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

21286130

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

POTASSIUM 2-(1'-ETHOXY)ETHOXYPROPANOATE (CHEM007263)

Structure for CHEM007263: POTASSIUM 2-(1'-ETHOXY)ETHOXYPROPANOATE