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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:48:33 UTC
Update Date2021-10-13 08:25:50 UTC
HMDB IDHMDB0040275
Secondary Accession Numbers
  • HMDB40275
Metabolite Identification
Common 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.
Structure
Data?1563863516
Synonyms
ValueSource
Ethyl aconitic acidGenerator
Ethyl aconitate (mixed esters)HMDB
FEMA 2417HMDB
(2Z)-2-(2-Ethoxy-2-oxoethylidene)butanedioateGenerator
Chemical FormulaC8H10O6
Average Molecular Weight202.1614
Monoisotopic Molecular Weight202.047738052
IUPAC Name(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
Traditional Name(2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid
CAS Registry Number1321-30-8
SMILES
CCOC(=O)\C=C(\CC(O)=O)C(O)=O
InChI Identifier
InChI=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
Chemical Taxonomy
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

Biological location

Source

Route of exposure

Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point260 °CNot Available
Boiling Point172.00 °C. @ 18.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.508 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.2 g/LALOGPS
logP10(0.32) g/LALOGPS
logP10(0.21) g/LChemAxon
logS10(-1.8) g/LALOGPS
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
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.77531661259
DarkChem[M-H]-141.86131661259

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethyl aconitate,1TMS,#1CCOC(=O)/C=C(/CC(=O)O[Si](C)(C)C)C(=O)O1749.5Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl aconitate,1TMS,#2CCOC(=O)/C=C(/CC(=O)O)C(=O)O[Si](C)(C)C1674.2Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl aconitate,2TMS,#1CCOC(=O)/C=C(/CC(=O)O[Si](C)(C)C)C(=O)O[Si](C)(C)C1709.6Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl aconitate,1TBDMS,#1CCOC(=O)/C=C(/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O1993.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl aconitate,1TBDMS,#2CCOC(=O)/C=C(/CC(=O)O)C(=O)O[Si](C)(C)C(C)(C)C1912.0Semi standard non polarhttps://arxiv.org/abs/1905.12712
Ethyl aconitate,2TBDMS,#1CCOC(=O)/C=C(/CC(=O)O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C2167.4Semi standard non polarhttps://arxiv.org/abs/1905.12712
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl aconitate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-3900000000-7e654bb7050ae29547df2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl aconitate GC-MS (2 TMS) - 70eV, Positivesplash10-00fr-9282000000-c166b7f232a6ba7ab0a22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl aconitate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl aconitate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 10V, Positive-QTOFsplash10-000i-1910000000-195d24f5c981db9efa4d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 20V, Positive-QTOFsplash10-06rj-5900000000-74cc6adec17e051ea6e42017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 40V, Positive-QTOFsplash10-03ei-9400000000-e2eb7889146f0aff81f72017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 10V, Negative-QTOFsplash10-0zfr-1930000000-c9f12101a8da312d79482017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 20V, Negative-QTOFsplash10-114s-2900000000-702c812ae91d85791ffd2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 40V, Negative-QTOFsplash10-06tp-9300000000-270d9247d6517a444efa2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 10V, Negative-QTOFsplash10-000i-8910000000-e837c6099ec0ec6055652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 20V, Negative-QTOFsplash10-03dr-4900000000-0dde053101dd1cea607f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 40V, Negative-QTOFsplash10-01rf-9600000000-7b57ca11efbc51630b592021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 10V, Positive-QTOFsplash10-052r-0900000000-9d40f3f273b40784520c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 20V, Positive-QTOFsplash10-03dr-3900000000-4fd56a588b03a87c181f2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl aconitate 40V, Positive-QTOFsplash10-006y-9100000000-ed319c6e53bbc3022b872021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019994
KNApSAcK IDNot Available
Chemspider ID30777482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25088425
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .