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Showing Compound Ethyl aconitate (FDB019994)

Record Information
Version1.0
Creation date2010-04-08 22:14:43 UTC
Update date2018-05-29 01:44:23 UTC
Primary IDFDB019994
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl aconitate
DescriptionEthyl aconitate belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Ethyl aconitate is a sweet, fruity, and wine tasting compound. Based on a literature review very few articles have been published on Ethyl aconitate.
CAS Number1321-30-8
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
SynonymSource
Ethyl aconitic acidGenerator
Ethyl aconitate (mixed esters)HMDB
FEMA 2417HMDB
(2Z)-2-(2-Ethoxy-2-oxoethylidene)butanedioateGenerator
Ethyl aconitatedb_source
Predicted Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP0.32ALOGPS
logP0.21ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)2.72ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.9 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.75 m³·mol⁻¹ChemAxon
Polarizability18.03 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC8H10O6
IUPAC name(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
InChI IdentifierInChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4-
InChI KeyANIDMCPGEUWERH-PLNGDYQASA-N
Isomeric SMILESCCOC(=O)\C=C(\CC(O)=O)C(O)=O
Average Molecular Weight202.1614
Monoisotopic Molecular Weight202.047738052
Classification
Description Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tricarboxylic acid or derivatives
  • Fatty acid ester
  • Fatty acyl
  • Alpha,beta-unsaturated carboxylic ester
  • Enoate ester
  • Carboxylic acid ester
  • 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

Source:

Biological location:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 47.53%; H 4.99%; O 47.48%DFC
Melting PointMp 260°DFC
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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSEthyl aconitate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0a6r-3900000000-7e654bb7050ae29547dfSpectrum
Predicted GC-MSEthyl aconitate, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-00fr-9282000000-c166b7f232a6ba7ab0a2Spectrum
Predicted GC-MSEthyl aconitate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthyl aconitate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1910000000-195d24f5c981db9efa4dSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06rj-5900000000-74cc6adec17e051ea6e4Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03ei-9400000000-e2eb7889146f0aff81f7Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0zfr-1930000000-c9f12101a8da312d7948Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-114s-2900000000-702c812ae91d85791ffdSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06tp-9300000000-270d9247d6517a444efaSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-8910000000-e837c6099ec0ec605565Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dr-4900000000-0dde053101dd1cea607fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-01rf-9600000000-7b57ca11efbc51630b59Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-052r-0900000000-9d40f3f273b40784520cSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dr-3900000000-4fd56a588b03a87c181fSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-006y-9100000000-ed319c6e53bbc3022b87Spectrum
NMRNot Available
ChemSpider ID30777482
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID25088425
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40275
CRC / DFC (Dictionary of Food Compounds) IDDFV04-S:MHO41-B
EAFUS ID1146
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022261
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
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  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