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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 18:57:34 UTC
Update Date2021-10-13 06:39:15 UTC
HMDB IDHMDB0034165
Secondary Accession Numbers
  • HMDB34165
Metabolite Identification
Common NamePropyl hexanoate
DescriptionPropyl hexanoate, also known as propyl caproate, 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 Propyl hexanoate.
Structure
Data?1563862521
Synonyms
ValueSource
Caproic acid propyl esterChEBI
Caproyl acid propyl esterChEBI
Hexanoic acid propyl esterChEBI
N-Propyl hexanoatenChEBI
Propyl caproateChEBI
Caproate propyl esterGenerator
Hexanoate propyl esterGenerator
Propyl caproic acidGenerator
Propyl hexanoic acidGenerator
FEMA 2949HMDB
Hexanoic acid, propyl esterHMDB
N-Propyl hexanoateHMDB
N-Propyl N-hexanoateHMDB
Propionyl hexanoic acidGenerator
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namepropyl hexanoate
Traditional Namepropyl hexanoate
CAS Registry Number626-77-7
SMILES
CCCCCC(=O)OCCC
InChI Identifier
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
InChI KeyHTUIWRWYYVBCFT-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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling Point184.00 to 187.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility101.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.333 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.39 g/LALOGPS
logP10(3.3) g/LALOGPS
logP10(2.84) g/LChemAxon
logS10(-2.6) g/LALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity45.12 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+138.8231661259
DarkChem[M-H]-135.89231661259
DeepCCS[M+H]+138.58330932474
DeepCCS[M-H]-135.41730932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl hexanoateCCCCCC(=O)OCCC1321.2Standard polar33892256
Propyl hexanoateCCCCCC(=O)OCCC1072.4Standard non polar33892256
Propyl hexanoateCCCCCC(=O)OCCC1117.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78e2f22b459e7b745a6c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl hexanoate EI-B (Non-derivatized)splash10-0006-9100000000-78e2f22b459e7b745a6c2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl hexanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-05bg-9100000000-6950cce73901efdb88de2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 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 - Propyl hexanoate 10V, Positive-QTOFsplash10-0a4i-4900000000-285a3d5390dd4977108a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Positive-QTOFsplash10-0a4m-9200000000-0ec108b61260c654c9b12016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Positive-QTOFsplash10-052f-9000000000-f7cee0d3b004231162f82016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Negative-QTOFsplash10-0a4j-6900000000-c537c5b630b15b3e3ca92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Negative-QTOFsplash10-066s-9700000000-f24ab3470ecf62aa5f822016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Negative-QTOFsplash10-05mp-9100000000-0a8339d9b27a6e82fe252016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Positive-QTOFsplash10-05tg-9200000000-f05b25925ee91b42c4092021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Positive-QTOFsplash10-006x-9000000000-61e2a0af99b931345ff72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Positive-QTOFsplash10-0006-9000000000-19651ed4f949923d5cdd2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 10V, Negative-QTOFsplash10-0002-9000000000-77bff7da6594c7706cb92021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 20V, Negative-QTOFsplash10-002b-9000000000-8885c94356529fb9efa22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl hexanoate 40V, Negative-QTOFsplash10-0002-9000000000-da64381a314f23432a962021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal
details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection
details
Associated Disorders and Diseases
Disease References
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012451
KNApSAcK IDNot Available
Chemspider ID11790
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPropyl hexanoate
METLIN IDNot Available
PubChem Compound12293
PDB IDNot Available
ChEBI ID87365
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034141
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.