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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:21 UTC
Update Date2023-02-21 17:25:15 UTC
HMDB IDHMDB0036215
Secondary Accession Numbers
  • HMDB36215
Metabolite Identification
Common NameEthyl octynecarboxylate
DescriptionEthyl octynecarboxylate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on Ethyl octynecarboxylate.
Structure
Data?1677000315
Synonyms
ValueSource
Ethyl octynecarboxylic acidGenerator
2-Nonynoic acid, ethyl esterHMDB
Carbonic acid, ethyl octynyl esterHMDB
Ethyl 2-nonynoateHMDB
Ethyl nonynoateHMDB
Ethyl octinecarbonateHMDB
Ethyl octyne carbonateHMDB
Ethyl-2-nonynoateHMDB
FEMA 2448HMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Nameethyl non-2-ynoate
Traditional Nameethyl non-2-ynoate
CAS Registry Number10031-92-2
SMILES
CCCCCCC#CC(=O)OCC
InChI Identifier
InChI=1S/C11H18O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-8H2,1-2H3
InChI KeyBFZNMUGAZYAMTG-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
  • Alpha,beta-unsaturated carboxylic ester
  • Ynoate 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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point121.00 to 122.00 °C. @ 13.00 mm HgThe Good Scents Company Information System
Water Solubility46.45 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.239 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.05ALOGPS
logP3.98ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity53.81 m³·mol⁻¹ChemAxon
Polarizability22.56 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]+146.85531661259
DarkChem[M-H]-144.38431661259
DeepCCS[M+H]+145.39330932474
DeepCCS[M-H]-142.54230932474
DeepCCS[M-2H]-179.8630932474
DeepCCS[M+Na]+154.98330932474
AllCCS[M+H]+146.232859911
AllCCS[M+H-H2O]+142.432859911
AllCCS[M+NH4]+149.832859911
AllCCS[M+Na]+150.832859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-149.932859911
AllCCS[M+HCOO]-151.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Ethyl octynecarboxylateCCCCCCC#CC(=O)OCC1949.1Standard polar33892256
Ethyl octynecarboxylateCCCCCCC#CC(=O)OCC1309.9Standard non polar33892256
Ethyl octynecarboxylateCCCCCCC#CC(=O)OCC1315.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056u-9400000000-4a9ddf4a2c4e3dcb5cd82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethyl octynecarboxylate 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 octynecarboxylate 10V, Positive-QTOFsplash10-001i-1900000000-cf1cfd0a6b698c4d9b922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Positive-QTOFsplash10-000j-8900000000-6fbe71f33f910329a6eb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Positive-QTOFsplash10-052f-9000000000-357cb2e0d13c8af5497d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Negative-QTOFsplash10-001r-1900000000-c965959553ec6b5ad0a12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Negative-QTOFsplash10-0019-4900000000-80da73ef495f5db92d702016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Negative-QTOFsplash10-05nn-9400000000-bc4dcdaf969f22e1332d2016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Negative-QTOFsplash10-000i-0900000000-c31d3bd84950ce9c5a5b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Negative-QTOFsplash10-0670-1900000000-b50632f456d19c78ef952021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Negative-QTOFsplash10-0fr7-9100000000-71380d67d5556cc65e572021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 10V, Positive-QTOFsplash10-0a5i-9800000000-df4108bae010758d19822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 20V, Positive-QTOFsplash10-0gea-9000000000-77b93e959463efec0ff72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethyl octynecarboxylate 40V, Positive-QTOFsplash10-014i-9000000000-d011f27902c0c3c84b752021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • 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 IDFDB015073
KNApSAcK IDNot Available
Chemspider ID55374
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61451
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1022951
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.