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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:55:48 UTC
Update Date2023-02-21 17:23:54 UTC
HMDB IDHMDB0034134
Secondary Accession Numbers
  • HMDB34134
Metabolite Identification
Common NameOctyl propanoate
DescriptionOctyl propanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Octyl propanoate.
Structure
Data?1677000234
Synonyms
ValueSource
Octyl propanoic acidGenerator
FEMA 2813HMDB
N-Octyl propanoateHMDB
N-Octyl propionateHMDB
Octyl propionateHMDB
Propanoic acid, octyl esterHMDB
Propionic acid, octyl esterHMDB
Propionic acid, octyl ester (8ci)HMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Nameoctyl propanoate
Traditional Namepropanoic acid, octyl ester
CAS Registry Number142-60-9
SMILES
CCCCCCCCOC(=O)CC
InChI Identifier
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
InChI KeyCEQGYPPMTKWBIU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty alcohol esters
Direct ParentFatty alcohol esters
Alternative Parents
Substituents
  • Fatty alcohol 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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-42.6 °CNot Available
Boiling Point228.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility10.87 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.352 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.023 g/LALOGPS
logP4.48ALOGPS
logP3.73ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.32 m³·mol⁻¹ChemAxon
Polarizability23.81 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]+145.26231661259
DarkChem[M-H]-142.96531661259
DeepCCS[M+H]+147.95530932474
DeepCCS[M-H]-144.09330932474
DeepCCS[M-2H]-181.87830932474
DeepCCS[M+Na]+157.37130932474
AllCCS[M+H]+149.032859911
AllCCS[M+H-H2O]+145.332859911
AllCCS[M+NH4]+152.432859911
AllCCS[M+Na]+153.432859911
AllCCS[M-H]-150.332859911
AllCCS[M+Na-2H]-151.932859911
AllCCS[M+HCOO]-153.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl propanoateCCCCCCCCOC(=O)CC1536.6Standard polar33892256
Octyl propanoateCCCCCCCCOC(=O)CC1296.9Standard non polar33892256
Octyl propanoateCCCCCCCCOC(=O)CC1331.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octyl propanoate EI-B (Non-derivatized)splash10-0a6r-9000000000-85a6c9399d2a9ba7b4c42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl propanoate EI-B (Non-derivatized)splash10-0a6r-9000000000-85a6c9399d2a9ba7b4c42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9100000000-b67e775a55fdb525ffc02017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl propanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a59-9100000000-01ef5ed3e12932a3adbf2015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 10V, Positive-QTOFsplash10-000i-3900000000-7413231c08f8b47f72282016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 20V, Positive-QTOFsplash10-08fr-8900000000-4cdc7a6022b9392676442016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 40V, Positive-QTOFsplash10-0a4l-9000000000-6cb677136c5e5649595e2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 10V, Negative-QTOFsplash10-052r-6900000000-8f621977b1b7c7d57aa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 20V, Negative-QTOFsplash10-05fr-9300000000-2a3ca9dfbbbf8b1226d02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 40V, Negative-QTOFsplash10-0a4i-9100000000-11d77316993de82e01752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 10V, Positive-QTOFsplash10-0a4i-9100000000-c44860c8df8c7dc68ea02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 20V, Positive-QTOFsplash10-0a4i-9000000000-063331321b676f22b1302021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 40V, Positive-QTOFsplash10-0a4i-9000000000-73c61857d8ee37c037292021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 10V, Negative-QTOFsplash10-00fr-8900000000-262de22301f739e05cae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 20V, Negative-QTOFsplash10-00di-9300000000-d5d86ebfa74072e6d7be2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl propanoate 40V, Negative-QTOFsplash10-05fr-9200000000-5de861e5f6221089e06b2021-09-22Wishart LabView Spectrum

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 IDFDB012408
KNApSAcK IDC00057059
Chemspider ID55048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61096
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033401
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.