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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:02 UTC
Update Date2023-02-21 17:20:15 UTC
HMDB IDHMDB0031273
Secondary Accession Numbers
  • HMDB31273
Metabolite Identification
Common NameMethyl octynecarboxylate
DescriptionMethyl octynecarboxylate, also known as 2-nonynoic acid methyl ester or methyl 2-nonynoate, 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 Methyl octynecarboxylate.
Structure
Data?1677000015
Synonyms
ValueSource
1-Octynecarboxylic acid, methyl esterChEBI
2-Nonynoic acid methyl esterChEBI
Methyl 2-nonynoateChEBI
Methyl octyne carbonateChEBI
Methyloctyne carboxylateChEBI
1-Octynecarboxylate, methyl esterGenerator
2-Nonynoate methyl esterGenerator
Methyl 2-nonynoic acidGenerator
Methyl octyne carbonic acidGenerator
Methyloctyne carboxylic acidGenerator
Methyl octynecarboxylic acidGenerator
Methyl octine carbonateMeSH
2-Nonynoic acid, methyl esterHMDB
FEMA 2726HMDB
Methyl non-2-ynoateHMDB
Methyl octin carbonateHMDB
Methyloctyne carbonateHMDB
Octynecarboxylic acid, methyl esterHMDB
Chemical FormulaC10H16O2
Average Molecular Weight168.2328
Monoisotopic Molecular Weight168.115029756
IUPAC Namemethyl non-2-ynoate
Traditional Namemethyl 2-nonynoate
CAS Registry Number111-80-8
SMILES
CCCCCCC#CC(=O)OC
InChI Identifier
InChI=1S/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h3-7H2,1-2H3
InChI KeyNTLJTUMJJWVCTL-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
  • Methyl 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point121.00 to 122.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility142.5 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.729 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.035 g/LALOGPS
logP3.56ALOGPS
logP3.62ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity49.06 m³·mol⁻¹ChemAxon
Polarizability20.46 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]+142.41931661259
DarkChem[M-H]-140.10131661259
DeepCCS[M+H]+131.19530932474
DeepCCS[M-H]-127.31230932474
DeepCCS[M-2H]-164.37930932474
DeepCCS[M+Na]+140.030932474
AllCCS[M+H]+142.332859911
AllCCS[M+H-H2O]+138.332859911
AllCCS[M+NH4]+145.932859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-143.432859911
AllCCS[M+Na-2H]-145.132859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl octynecarboxylateCCCCCCC#CC(=O)OC1877.3Standard polar33892256
Methyl octynecarboxylateCCCCCCC#CC(=O)OC1224.5Standard non polar33892256
Methyl octynecarboxylateCCCCCCC#CC(=O)OC1246.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9400000000-baa1c92743c7cf4e83ba2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl octynecarboxylate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 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 - Methyl octynecarboxylate 10V, Positive-QTOFsplash10-014r-0900000000-3d6bd3eaf9eb2ee054212016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 20V, Positive-QTOFsplash10-0670-5900000000-4dbc1da3b105a55df3fd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 40V, Positive-QTOFsplash10-0f6x-9000000000-1dd40be9bcc2d3340d662016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 10V, Negative-QTOFsplash10-014i-0900000000-8b24c2e053f0faba34a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 20V, Negative-QTOFsplash10-014r-1900000000-e96f65c69de9ccad76ad2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 40V, Negative-QTOFsplash10-052u-9500000000-58a2bdbd8af1449a394c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 10V, Negative-QTOFsplash10-00kr-0900000000-e23416c7840ec6c4f4112021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 20V, Negative-QTOFsplash10-0670-1900000000-a612e3362f8d8eaef54c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 40V, Negative-QTOFsplash10-0ldi-9000000000-bb0f5c9eba0b20a9a59c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 10V, Positive-QTOFsplash10-0ap0-9500000000-39a8a20d6e058de0b2a02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 20V, Positive-QTOFsplash10-05s0-9000000000-ddd6d382fd099c3d58662021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl octynecarboxylate 40V, Positive-QTOFsplash10-014i-9000000000-6e467791ecb9d820f71f2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
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 IDFDB003317
KNApSAcK IDNot Available
Chemspider ID7845
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8137
PDB IDNot Available
ChEBI ID51749
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1008391
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.