Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:11 UTC
Update Date2022-03-07 02:53:19 UTC
HMDB IDHMDB0032324
Secondary Accession Numbers
  • HMDB32324
Metabolite Identification
Common NameHexyl decanoate
DescriptionHexyl decanoate 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 Hexyl decanoate.
Structure
Data?1563862249
Synonyms
ValueSource
Hexyl decanoic acidGenerator
Decanoic acid hexyl esterHMDB
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Namehexyl decanoate
Traditional Namehexyl decanoate
CAS Registry Number10448-26-7
SMILES
CCCCCCCCCC(=O)OCCCCCC
InChI Identifier
InChI=1S/C16H32O2/c1-3-5-7-9-10-11-12-14-16(17)18-15-13-8-6-4-2/h3-15H2,1-2H3
InChI KeyDGPNTCACXCHFDI-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 Descriptors
Ontology
Physiological effect
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP6.52ALOGPS
logP5.95ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability34.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.39931661259
DarkChem[M-H]-164.96531661259
DeepCCS[M+H]+170.31430932474
DeepCCS[M-H]-166.98830932474
DeepCCS[M-2H]-203.79230932474
DeepCCS[M+Na]+179.45530932474
AllCCS[M+H]+172.532859911
AllCCS[M+H-H2O]+169.532859911
AllCCS[M+NH4]+175.232859911
AllCCS[M+Na]+176.032859911
AllCCS[M-H]-171.432859911
AllCCS[M+Na-2H]-172.632859911
AllCCS[M+HCOO]-174.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl decanoateCCCCCCCCCC(=O)OCCCCCC2050.9Standard polar33892256
Hexyl decanoateCCCCCCCCCC(=O)OCCCCCC1754.5Standard non polar33892256
Hexyl decanoateCCCCCCCCCC(=O)OCCCCCC1799.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl decanoate EI-B (Non-derivatized)splash10-0a5c-9200000000-25c8f04250baf2e801e62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl decanoate EI-B (Non-derivatized)splash10-0a5c-9200000000-25c8f04250baf2e801e62018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002r-9820000000-eecaec402ac0df03d3ea2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl decanoate 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 decanoate 10V, Positive-QTOFsplash10-0a4i-0590000000-6761f565317f6083b7f22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Positive-QTOFsplash10-0a4i-4920000000-aa33b1b1d1a01b0942162016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Positive-QTOFsplash10-052o-9200000000-54bd98411bfed12eb3552016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Negative-QTOFsplash10-0pb9-0980000000-2308986b4401a7ea24992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Negative-QTOFsplash10-0uk9-0910000000-5f2bd0d5a2a9c6e6527b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Negative-QTOFsplash10-0zi3-7900000000-2f77cfb8d88326ee74702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Positive-QTOFsplash10-0a4i-3590000000-c689ceafd6751aaa59be2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Positive-QTOFsplash10-0a4r-9410000000-526d0fd1c14b361298af2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Positive-QTOFsplash10-052f-9000000000-9759140288feb163a30a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 10V, Negative-QTOFsplash10-0a4i-0190000000-58ad3c77958f85074d202021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 20V, Negative-QTOFsplash10-0a4i-2790000000-c81b2cc3232644df4e1e2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl decanoate 40V, Negative-QTOFsplash10-00fs-4900000000-97a7ddac8d83cd21e9e22021-09-24Wishart 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 IDFDB009574
KNApSAcK IDNot Available
Chemspider ID74572
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound82635
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.