Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:44:03 UTC
Update Date2023-02-21 17:27:51 UTC
HMDB IDHMDB0040194
Secondary Accession Numbers
  • HMDB40194
Metabolite Identification
Common NameMethyl 2-nonenoate
DescriptionMethyl 2-nonenoate 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-nonenoate.
Structure
Data?1677000471
Synonyms
ValueSource
Methyl 2-nonenoic acidGenerator
2-Nonenoic acid, methyl esterHMDB
FEMA 2725HMDB
Methyl (2E)-2-nonenoateHMDB
Methyl nonylenateHMDB
METHYL-2-nonenoATEHMDB
NeofolioneHMDB
Methyl (e)-2-nonenoic acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Namemethyl (2Z)-non-2-enoate
Traditional Namemethyl (2Z)-non-2-enoate
CAS Registry Number111-79-5
SMILES
CCCCCC\C=C/C(=O)OC
InChI Identifier
InChI=1S/C10H18O2/c1-3-4-5-6-7-8-9-10(11)12-2/h8-9H,3-7H2,1-2H3/b9-8-
InChI KeyZWNPUELCBZVMDA-HJWRWDBZSA-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
  • Enoate 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
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point115.00 °C. @ 21.00 mm HgThe Good Scents Company Information System
Water Solubility52.1 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.844 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.045 g/LALOGPS
logP3.98ALOGPS
logP3.52ChemAxon
logS-3.6ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity50.74 m³·mol⁻¹ChemAxon
Polarizability20.85 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]+142.69731661259
DarkChem[M-H]-141.35531661259
DeepCCS[M+H]+135.39730932474
DeepCCS[M-H]-131.43230932474
DeepCCS[M-2H]-168.68530932474
DeepCCS[M+Na]+144.35730932474
AllCCS[M+H]+143.432859911
AllCCS[M+H-H2O]+139.532859911
AllCCS[M+NH4]+147.132859911
AllCCS[M+Na]+148.132859911
AllCCS[M-H]-144.832859911
AllCCS[M+Na-2H]-146.532859911
AllCCS[M+HCOO]-148.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl 2-nonenoateCCCCCC\C=C/C(=O)OC1589.4Standard polar33892256
Methyl 2-nonenoateCCCCCC\C=C/C(=O)OC1244.9Standard non polar33892256
Methyl 2-nonenoateCCCCCC\C=C/C(=O)OC1327.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-nonenoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004m-9300000000-217836882e9b865f96012017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl 2-nonenoate 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-nonenoate 10V, Negative-QTOFsplash10-014i-0900000000-d07c460b9b22c0a32d742017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 20V, Negative-QTOFsplash10-014r-0900000000-5f518c5817e5e058ea022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 40V, Negative-QTOFsplash10-0a4u-9600000000-33ec104fb316c410ba3b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 10V, Negative-QTOFsplash10-00kr-0900000000-c4ec8e1ce429030d209e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 20V, Negative-QTOFsplash10-014i-0900000000-524bd643152cc5853dcc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 40V, Negative-QTOFsplash10-0aor-9000000000-6be0eafc841a876a30d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 10V, Positive-QTOFsplash10-00dr-0900000000-bb00694191f8e308df4c2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 20V, Positive-QTOFsplash10-0002-9500000000-2a196ad4ce973cbe63792017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 40V, Positive-QTOFsplash10-052f-9000000000-ee2dc3e6ab333fa1a9fe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 10V, Positive-QTOFsplash10-0a4s-9300000000-20c4bf609e286d7229bf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 20V, Positive-QTOFsplash10-0aor-9000000000-ba085d94c6763eb2886e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl 2-nonenoate 40V, Positive-QTOFsplash10-0aou-9000000000-a4a2326bc08f294b12cd2021-09-22Wishart 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
  • 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 IDFDB019906
KNApSAcK IDNot Available
Chemspider ID4512743
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5357388
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1015351
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.