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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:12 UTC
Update Date2022-03-07 02:52:55 UTC
HMDB IDHMDB0031302
Secondary Accession Numbers
  • HMDB31302
Metabolite Identification
Common NameMethyl 2-octynoate
DescriptionMethyl 2-octynoate 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 2-octynoate.
Structure
Data?1563862107
Synonyms
ValueSource
Methyl 2-octynoic acidGenerator
2-Octynoic acid, methyl esterHMDB
FEMA 2729HMDB
FolioneHMDB
Methyl 2-octinateHMDB
Methyl 2-octynateHMDB
Methyl hept-1-yne-1-carboxylateHMDB
Methyl heptine carbonateHMDB
Methyl heptyne carbonateHMDB
Methyl oct-2-ynoateHMDB
Methyl pentylacetylenecarboxylateHMDB
Vert de violette, artificialHMDB
Chemical FormulaC9H14O2
Average Molecular Weight154.2063
Monoisotopic Molecular Weight154.099379692
IUPAC Namemethyl oct-2-ynoate
Traditional Namemethyl heptine carbonate
CAS Registry Number111-12-6
SMILES
CCCCCC#CC(=O)OC
InChI Identifier
InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChI KeyFRLZQXRXIKQFNS-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 DescriptorsNot Available
Ontology
Disposition

Biological location

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point217.00 to 220.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility433.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.220 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.098 g/LALOGPS
logP3.08ALOGPS
logP3.18ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.46 m³·mol⁻¹ChemAxon
Polarizability18.19 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+139.29431661259
DarkChem[M-H]-136.63231661259
DeepCCS[M+H]+130.49430932474
DeepCCS[M-H]-127.29530932474
DeepCCS[M-2H]-163.96230932474
DeepCCS[M+Na]+139.30130932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-octynoateCCCCCC#CC(=O)OC1750.9Standard polar33892256
Methyl 2-octynoateCCCCCC#CC(=O)OC1111.1Standard non polar33892256
Methyl 2-octynoateCCCCCC#CC(=O)OC1135.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-octynoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-056v-9200000000-9ae74b665f1a868642e72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-octynoate 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 2-octynoate 10V, Positive-QTOFsplash10-0ab9-0900000000-a30d84a427be685827812016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 20V, Positive-QTOFsplash10-0ab9-8900000000-6ea39091400b6fad9ade2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 40V, Positive-QTOFsplash10-0f6x-9000000000-1f119da49bdca1ef5ea52016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 10V, Negative-QTOFsplash10-0udi-0900000000-d4a39a3fd02d76c6aca12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 20V, Negative-QTOFsplash10-0uk9-1900000000-0f8d388e2346561a96a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 40V, Negative-QTOFsplash10-006x-9400000000-b3e9dc78d3ee708a9ea92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 10V, Positive-QTOFsplash10-00xv-9200000000-d0da5dcd66d8c35d6bff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 20V, Positive-QTOFsplash10-014i-9000000000-561b67b0ffe9a9b2d5f02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 40V, Positive-QTOFsplash10-014i-9000000000-a887b35befee0eb0a2342021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 10V, Negative-QTOFsplash10-0uk9-0900000000-d04242afda123d08d61c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 20V, Negative-QTOFsplash10-0udi-2900000000-5d44045781cdf6bd884c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-octynoate 40V, Negative-QTOFsplash10-014i-9000000000-28c8bd8523747f258e232021-09-24Wishart 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 IDFDB003354
KNApSAcK IDNot Available
Chemspider ID7801
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8092
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1026731
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.