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Showing Compound Ethoxyacetic acid (FDB003235)

Record Information
Version1.0
Creation date2010-04-08 22:05:42 UTC
Update date2020-02-24 19:10:42 UTC
Primary IDFDB003235
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthoxyacetic acid
DescriptionEthoxyacetic acid, also known as ethoxyacetate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Ethoxyacetic acid has been detected, but not quantified in, herbs and spices and milk (cow). This could make ethoxyacetic acid a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Ethoxyacetic acid.
CAS Number627-03-2
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
EthoxyacetateGenerator
Ethoxy-acetic acid anionChEMBL, HMDB
Ethoxy-acetate anionGenerator, HMDB
2-Ethoxy-acetic acidHMDB
2-Ethoxyacetic acidHMDB, MeSH
Ethoxy acetic acidHMDB
Ethoxy-acetic acidHMDB
ETHOXYACETIC ACID (egmee (110-80-5))HMDB
Glycolic acid ethyl etherHMDB
O-Ethylglycolic acidHMDB
2-EthoxyacetateGenerator
Ethoxyacetic acidMeSH
Acetic acid, 2-ethoxy-biospider
Acetic acid, ethoxy-biospider
ETHOXYACETIC ACID (EGMEE (110-80-5))biospider
O-ethylglycolic acidbiospider
Predicted Properties
PropertyValueSource
Water Solubility355 g/LALOGPS
logP0.15ALOGPS
logP-0.041ChemAxon
logS0.53ALOGPS
pKa (Strongest Acidic)4.04ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area46.53 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.85 m³·mol⁻¹ChemAxon
Polarizability10.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H8O3
IUPAC name2-ethoxyacetic acid
InChI IdentifierInChI=1S/C4H8O3/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
InChI KeyYZGQDNOIGFBYKF-UHFFFAOYSA-N
Isomeric SMILESCCOCC(O)=O
Average Molecular Weight104.1045
Monoisotopic Molecular Weight104.047344122
Classification
Description Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acids
Direct ParentCarboxylic acids
Alternative Parents
Substituents
  • Monocarboxylic acid or derivatives
  • Ether
  • Dialkyl ether
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 46.15%; H 7.75%; O 46.11%DFC
Melting PointNot Available
Boiling PointBp16 104.5-105°DFC
Experimental Water SolubilityNot Available
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
Densityd204 1.1DFC
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthoxyacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-004i-9000000000-92872b4e520060508754Spectrum
Predicted GC-MSEthoxyacetic acid, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-010c-9300000000-590b292eba7fec8d82d1Spectrum
Predicted GC-MSEthoxyacetic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-5900000000-41467243aa13913e4a422015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4r-9300000000-c75cab857ddd6b64a51b2015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-06r7-9000000000-ffb6617f0e45a0c67ec92015-04-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-3900000000-be73965a5770f42e19722015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9700000000-5d24dedab397a6df42602015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a6r-9000000000-fccfe5446c2df2575b9f2015-04-25View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-054o-9000000000-5a4a10b608956b80e6972021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052f-9000000000-55343aa28f070f9388df2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-221d2656b8264c3f27cc2021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-9100000000-2780e0dc92b7d38132e32021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-a1e9e61d1039fba09e922021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056r-9000000000-6025cc00e653152792b22021-09-23View Spectrum
NMRNot Available
ChemSpider ID11798
ChEMBL IDCHEMBL1159929
KEGG Compound IDNot Available
Pubchem Compound ID12301
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31212
CRC / DFC (Dictionary of Food Compounds) IDCTV92-A:CTV92-A
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
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
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference