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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:22:03 UTC
Update Date2023-02-21 17:23:29 UTC
HMDB IDHMDB0033619
Secondary Accession Numbers
  • HMDB33619
Metabolite Identification
Common NameHexyl hexanoate
DescriptionHexyl hexanoate, also known as hexyl caproate or hexyl hexoic acid, 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 hexanoate.
Structure
Data?1677000208
Synonyms
ValueSource
Capryl caproateChEBI
Hexanoic acid hexyl esterChEBI
Hexanoic acid, hexyl esterChEBI
Hexyl caproateChEBI
Hexyl hexoateChEBI
N-Hexyl caproateChEBI
N-Hexyl hexanoateChEBI
N-Hexyl N-hexanoateChEBI
Capryl caproic acidGenerator
Hexanoate hexyl esterGenerator
Hexanoate, hexyl esterGenerator
Hexyl caproic acidGenerator
Hexyl hexoic acidGenerator
N-Hexyl caproic acidGenerator
N-Hexyl hexanoic acidGenerator
N-Hexyl N-hexanoic acidGenerator
Hexyl hexanoic acidGenerator
FEMA 2572HMDB
Hexyl N-hexanoateHMDB
Chemical FormulaC12H24O2
Average Molecular Weight200.3178
Monoisotopic Molecular Weight200.177630012
IUPAC Namehexyl hexanoate
Traditional Namehexanoic acid, hexyl ester
CAS Registry Number6378-65-0
SMILES
CCCCCCOC(=O)CCCCC
InChI Identifier
InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
InChI KeyNCDCLPBOMHPFCV-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-55.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point245.00 to 246.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility3.52 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.861 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.012 g/LALOGPS
logP4.71ALOGPS
logP4.17ChemAxon
logS-4.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity58.92 m³·mol⁻¹ChemAxon
Polarizability25.67 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]+149.45731661259
DarkChem[M-H]-146.94631661259
DeepCCS[M+H]+154.45930932474
DeepCCS[M-H]-150.88630932474
DeepCCS[M-2H]-188.41930932474
DeepCCS[M+Na]+163.99430932474
AllCCS[M+H]+154.032859911
AllCCS[M+H-H2O]+150.632859911
AllCCS[M+NH4]+157.232859911
AllCCS[M+Na]+158.132859911
AllCCS[M-H]-153.732859911
AllCCS[M+Na-2H]-155.132859911
AllCCS[M+HCOO]-156.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Hexyl hexanoateCCCCCCOC(=O)CCCCC1615.1Standard polar33892256
Hexyl hexanoateCCCCCCOC(=O)CCCCC1359.4Standard non polar33892256
Hexyl hexanoateCCCCCCOC(=O)CCCCC1409.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Hexyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-33bceaef03295494e5372017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Hexyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-33bceaef03295494e5372018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0acc-9200000000-983e12286cae57d6f4c82016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl hexanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Hexyl hexanoate 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 hexanoate 10V, Positive-QTOFsplash10-0udi-7390000000-01e6dba123e775e14f112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Positive-QTOFsplash10-000i-9100000000-26e0ff2854d62257ca322016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Positive-QTOFsplash10-052o-9000000000-5c4a7c20ee65adff9b562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Negative-QTOFsplash10-0002-5900000000-d7429771a4fff5a524a32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Negative-QTOFsplash10-00kb-7900000000-4a06c98375dfb5ad5aa62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Negative-QTOFsplash10-05te-9100000000-ee0b5f35b924ac6de3bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Negative-QTOFsplash10-0002-8900000000-b28d35960749f7490f192021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Negative-QTOFsplash10-0002-9800000000-d20ee06b5513c6efa3ca2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Negative-QTOFsplash10-00kb-9000000000-424180a16b881d5862fa2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 10V, Positive-QTOFsplash10-0a4u-9000000000-ecd2c537b6dbe33753ec2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 20V, Positive-QTOFsplash10-0592-9000000000-cd9294b56099e68f97642021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Hexyl hexanoate 40V, Positive-QTOFsplash10-0a5c-9000000000-4b8052a470388ac991be2021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView

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 IDFDB011707
KNApSAcK IDC00053316
Chemspider ID21430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22873
PDB IDNot Available
ChEBI ID156492
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1028161
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.