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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:16:37 UTC
Update Date2019-07-23 06:20:39 UTC
HMDB IDHMDB0036220
Secondary Accession Numbers
  • HMDB36220
Metabolite Identification
Common NameOctyl heptanoate
DescriptionOctyl heptanoate 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 heptanoate.
Structure
Data?1563862839
Synonyms
ValueSource
Octyl heptanoic acidGenerator
FEMA 2810HMDB
Heptanoic acid, octyl esterHMDB
Octyl enanthateHMDB
Octyl heptoateHMDB
Octyl heptylateHMDB
Chemical FormulaC15H30O2
Average Molecular Weight242.3975
Monoisotopic Molecular Weight242.224580204
IUPAC Nameoctyl heptanoate
Traditional Nameheptanoic acid octyl ester
CAS Registry Number5132-75-2
SMILES
CCCCCCCCOC(=O)CCCCCC
InChI Identifier
InChI=1S/C15H30O2/c1-3-5-7-9-10-12-14-17-15(16)13-11-8-6-4-2/h3-14H2,1-2H3
InChI KeyXAZROQGRFWCMBU-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
  • 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
Disposition

Biological location

Source

Route of exposure

Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-21.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00051 g/LALOGPS
logP10(6.1) g/LALOGPS
logP10(5.5) g/LChemAxon
logS10(-5.7) g/LALOGPS
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
Polarizability32.21 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+161.22631661259
DarkChem[M-H]-159.63231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Octyl heptanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-9810000000-47aebf7bdd67634bfc4a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl heptanoate 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 - Octyl heptanoate 10V, Positive-QTOFsplash10-01ox-1790000000-30fbf382cd92c67387d32016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Positive-QTOFsplash10-03di-4910000000-71af6f8987de659708f72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Positive-QTOFsplash10-06r6-9200000000-3310b8a6a1c40892912d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Negative-QTOFsplash10-01ox-0970000000-51a84e20827bf728ee712016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Negative-QTOFsplash10-01t9-1910000000-a4a825ebebee7a96038d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Negative-QTOFsplash10-03fu-9600000000-8d7c78394ebbd93424fc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Positive-QTOFsplash10-01qc-7940000000-a6f2491cfaaf03ae53e62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Positive-QTOFsplash10-08ni-9300000000-30885c4506a6d46e0ea42021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Positive-QTOFsplash10-052f-9100000000-726885c0bcc4b9fe4af82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 10V, Negative-QTOFsplash10-01r6-0970000000-a97a48a201f8258d40492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 20V, Negative-QTOFsplash10-01tc-0930000000-425e6c344716b782d5b32021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl heptanoate 40V, Negative-QTOFsplash10-08fr-5900000000-e73c524769484ce51c122021-09-25Wishart 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 IDFDB015078
KNApSAcK IDNot Available
Chemspider ID454746
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound521326
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. (). 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.