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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:12 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032328
Secondary Accession Numbers
  • HMDB32328
Metabolite Identification
Common NameHexyl nonanoate
DescriptionHexyl nonanoate 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 significant number of articles have been published on Hexyl nonanoate.
Structure
Data?1563862250
Synonyms
ValueSource
Hexyl nonanoic acidGenerator
Hexyl nonan-1-OateHMDB
Hexyl pelargonateHMDB
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Namehexyl nonanoate
Traditional Namehexyl nonanoate
CAS Registry Number6561-39-3
SMILES
CCCCCCCCC(=O)OCCCCCC
InChI Identifier
InChI=1S/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3
InChI KeyGPHBCFMWKGZPRP-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 DescriptorsNot Available
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point291.00 to 292.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.390 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00052 g/LALOGPS
logP6.09ALOGPS
logP5.5ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity72.72 m³·mol⁻¹ChemAxon
Polarizability32.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.40531661259
DarkChem[M-H]-161.4531661259
DeepCCS[M+H]+165.6230932474
DeepCCS[M-H]-162.76530932474
DeepCCS[M-2H]-199.1130932474
DeepCCS[M+Na]+174.77430932474
AllCCS[M+H]+167.732859911
AllCCS[M+H-H2O]+164.632859911
AllCCS[M+NH4]+170.632859911
AllCCS[M+Na]+171.432859911
AllCCS[M-H]-167.132859911
AllCCS[M+Na-2H]-168.332859911
AllCCS[M+HCOO]-169.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl nonanoateCCCCCCCCC(=O)OCCCCCC1939.8Standard polar33892256
Hexyl nonanoateCCCCCCCCC(=O)OCCCCCC1651.9Standard non polar33892256
Hexyl nonanoateCCCCCCCCC(=O)OCCCCCC1700.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl nonanoate EI-B (Non-derivatized)splash10-0a4l-9200000000-060881b784558ff6aba02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl nonanoate EI-B (Non-derivatized)splash10-0a4l-9200000000-060881b784558ff6aba02018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl nonanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-01pc-9810000000-59e60b6829979bd50cfb2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl 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 - Hexyl nonanoate 10V, Positive-QTOFsplash10-0006-1490000000-fc65300989c61b2db9832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 20V, Positive-QTOFsplash10-0006-6920000000-6219ff7b54229354d23f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 40V, Positive-QTOFsplash10-052f-9100000000-2c2c317ff51da516a9922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 10V, Negative-QTOFsplash10-000f-0980000000-ee89b69b7aa0127e2d072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 20V, Negative-QTOFsplash10-0a4r-0910000000-e86228e775570e4bbdae2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 40V, Negative-QTOFsplash10-0btl-9800000000-00bfd957aa7d7c44f57f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 10V, Positive-QTOFsplash10-0006-5690000000-008eca37dc86eaf51de42021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 20V, Positive-QTOFsplash10-000i-9200000000-1b48efbb156ef534e7272021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 40V, Positive-QTOFsplash10-052f-9000000000-93d1bb5c0a80eca9ee542021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 10V, Negative-QTOFsplash10-0006-0290000000-58aa46d61bb41b4e9d232021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 20V, Negative-QTOFsplash10-0006-2890000000-6bb075cf2ab1cf3b376b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl nonanoate 40V, Negative-QTOFsplash10-0pdj-5900000000-00560a8f52cff2c6365e2021-09-25Wishart 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 IDFDB009581
KNApSAcK IDNot Available
Chemspider ID73118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound81045
PDB IDNot Available
ChEBI ID32361
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1027101
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. (). EAFUS: Everything Added to Food in the United States.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.