Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:32:42 UTC
Update Date2022-03-07 02:55:16 UTC
HMDB IDHMDB0037306
Secondary Accession Numbers
  • HMDB37306
Metabolite Identification
Common NamePentyl decanoate
DescriptionPentyl 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 Pentyl decanoate.
Structure
Data?1563863008
Synonyms
ValueSource
Pentyl decanoic acidGenerator
Amyl caprateHMDB
Amyl caprinateHMDB
Amyl decanoateHMDB
Decanoic acid, pentyl esterHMDB
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Namepentyl decanoate
Traditional Namepentyl decanoate
CAS Registry Number5933-87-9
SMILES
CCCCCCCCCC(=O)OCCCCC
InChI Identifier
InChI=1S/C15H30O2/c1-3-5-7-8-9-10-11-13-15(16)17-14-12-6-4-2/h3-14H2,1-2H3
InChI KeyBGYFCELTJPRWBA-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 effectNot Available
Disposition
Process
Role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point167.00 °C. @ 20.00 mm HgThe Good Scents Company Information System
Water Solubility0.16 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.553 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00049 g/LALOGPS
logP6.11ALOGPS
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 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]+162.82631661259
DarkChem[M-H]-161.19631661259
DeepCCS[M+H]+163.5330932474
DeepCCS[M-H]-160.63430932474
DeepCCS[M-2H]-197.23230932474
DeepCCS[M+Na]+172.89630932474
AllCCS[M+H]+167.732859911
AllCCS[M+H-H2O]+164.632859911
AllCCS[M+NH4]+170.632859911
AllCCS[M+Na]+171.432859911
AllCCS[M-H]-167.432859911
AllCCS[M+Na-2H]-168.732859911
AllCCS[M+HCOO]-170.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentyl decanoateCCCCCCCCCC(=O)OCCCCC1940.8Standard polar33892256
Pentyl decanoateCCCCCCCCCC(=O)OCCCCC1649.6Standard non polar33892256
Pentyl decanoateCCCCCCCCCC(=O)OCCCCC1706.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate EI-B (Non-derivatized)splash10-00di-9100000000-169a34b3f10b5c4c1b522017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate CI-B (Non-derivatized)splash10-0006-0590000000-b159d4e6903d8e8e77872017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate EI-B (Non-derivatized)splash10-00dl-9200000000-54dd5eeb6934d4546e5e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate EI-B (Non-derivatized)splash10-00di-9100000000-169a34b3f10b5c4c1b522018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate CI-B (Non-derivatized)splash10-0006-0590000000-b159d4e6903d8e8e77872018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Pentyl decanoate EI-B (Non-derivatized)splash10-00dl-9200000000-54dd5eeb6934d4546e5e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl decanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00fr-9710000000-77d0ee57668d7bac2ddc2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl decanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentyl 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 - Pentyl decanoate 10V, Positive-QTOFsplash10-0006-1590000000-9c225e908fbb9df9ba452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 20V, Positive-QTOFsplash10-0a4u-6920000000-35b8942e31361cc799c82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 40V, Positive-QTOFsplash10-0596-9100000000-2a1e6d0850d34dcdf96e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 10V, Negative-QTOFsplash10-0f6x-1890000000-28a7d538f38db1be174d2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 20V, Negative-QTOFsplash10-0fk9-1910000000-386b9c54160e6a64bcc32015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 40V, Negative-QTOFsplash10-0zou-9800000000-6786bbfa9166c052322c2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 10V, Negative-QTOFsplash10-0006-0190000000-b71c7b5eabf52adba6e92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 20V, Negative-QTOFsplash10-006x-1950000000-4ad13531fadae4762b2c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 40V, Negative-QTOFsplash10-05i3-5900000000-7554e0c28f3f6326a19f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 10V, Positive-QTOFsplash10-0006-5390000000-fae0faf52e9568af6cba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 20V, Positive-QTOFsplash10-05fu-9310000000-dc36c86f7bf0542885962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Pentyl decanoate 40V, Positive-QTOFsplash10-0006-9000000000-93f87bf235df3221ad192021-09-24Wishart 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 IDFDB016325
KNApSAcK IDNot Available
Chemspider ID479138
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound550768
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1038971
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.