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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:00 UTC
Update Date2022-03-07 02:56:30 UTC
HMDB IDHMDB0040193
Secondary Accession Numbers
  • HMDB40193
Metabolite Identification
Common NameEthyl nonanoate
DescriptionEthyl nonanoate, also known as ethyl pelargonate or fema 2447, is a fatty acid ethyl ester of nonanoic acid. It has a role as a metabolite. It derives from a nonanoic acid. Ethyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Ethyl nonanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral.
Structure
Data?1563863503
Synonyms
ValueSource
Ethyl pelargonateChEBI
Nonanoic acid ethyl esterChEBI
Pelargonic acid ethyl esterChEBI
Ethyl pelargonic acidGenerator
Nonanoate ethyl esterGenerator
Pelargonate ethyl esterGenerator
Ethyl nonanoic acidGenerator
Ethyl N-nonanoateHMDB
Ethyl nonylateHMDB
FEMA 2447HMDB
Nonanoic acid, ethyl esterHMDB
Wine etherHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Nameethyl nonanoate
Traditional Nameethyl nonanoate
CAS Registry Number123-29-5
SMILES
CCCCCCCCC(=O)OCC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
InChI KeyBYEVBITUADOIGY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Biological location

Source

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-44.5 °CNot Available
Boiling Point119.00 °C. @ 23.00 mm HgThe Good Scents Company Information System
Water Solubility0.03 mg/mL at 25 °CNot Available
LogP4.352 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP4.45ALOGPS
logP3.65ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.39 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+146.68231661259
DarkChem[M-H]-145.35531661259
DeepCCS[M+H]+150.24730932474
DeepCCS[M-H]-147.32730932474
DeepCCS[M-2H]-184.57330932474
DeepCCS[M+Na]+159.84530932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.432859911
AllCCS[M+NH4]+152.532859911
AllCCS[M+Na]+153.532859911
AllCCS[M-H]-150.832859911
AllCCS[M+Na-2H]-152.432859911
AllCCS[M+HCOO]-154.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl nonanoateCCCCCCCCC(=O)OCC1512.6Standard polar33892256
Ethyl nonanoateCCCCCCCCC(=O)OCC1291.2Standard non polar33892256
Ethyl nonanoateCCCCCCCCC(=O)OCC1322.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80ab2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80ab2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethyl nonanoate EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d52018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nonanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-9400000000-54bd47e0888bf968327b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl nonanoate 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 nonanoate 10V, Positive-QTOFsplash10-000i-1900000000-999b4973d4156588eeb52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOFsplash10-0007-8900000000-0d53bdb4b67d146361962016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOFsplash10-052f-9000000000-20a3fc542dffa98902232016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOFsplash10-000i-1900000000-fb1aa4268d951259b1d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOFsplash10-000i-3900000000-928bfeba4d2ec52a45562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOFsplash10-052p-9400000000-088b5a5a773b8767b6692016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Positive-QTOFsplash10-059g-9400000000-b0a58eb27897c9e4d3bb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Positive-QTOFsplash10-0a4l-9000000000-2524b5249f366decca552021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Positive-QTOFsplash10-052f-9000000000-c9448c9f243adf7b761c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 10V, Negative-QTOFsplash10-000i-0900000000-3c18687e9d1be7a95d462021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 20V, Negative-QTOFsplash10-0079-0900000000-f97cb9a0d08f1e610d672021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl nonanoate 40V, Negative-QTOFsplash10-0006-9100000000-2975dedd27ce378825f62021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB019905
KNApSAcK IDC00050453
Chemspider ID28991
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31251
PDB IDNot Available
ChEBI ID87501
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1004912
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.