Hmdb loader
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:54:08 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033166
Secondary Accession Numbers
  • HMDB33166
Metabolite Identification
Common NameOctyl octanoate
DescriptionOctyl octanoate 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 octanoate.
Structure
Data?1563862362
Synonyms
ValueSource
Octyl octanoic acidGenerator
Capryl caprylateHMDB
FEMA 2811HMDB
N-Octyl caprylateHMDB
Octanoic acid, octyl esterHMDB
Octyl caprylateHMDB
Octyl octylateHMDB
Chemical FormulaC16H32O2
Average Molecular Weight256.4241
Monoisotopic Molecular Weight256.240230268
IUPAC Nameoctyl octanoate
Traditional Nameoctanoic acid, octyl ester
CAS Registry Number2306-88-9
SMILES
CCCCCCCCOC(=O)CCCCCCC
InChI Identifier
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15-18-16(17)14-12-10-8-6-4-2/h3-15H2,1-2H3
InChI KeyDJNTZVRUYMHBTD-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 Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-18.1 °CNot Available
Boiling Point306.00 to 307.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.06 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP6.899 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.00023 g/LALOGPS
logP6.52ALOGPS
logP5.95ChemAxon
logS-6ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count14ChemAxon
Refractivity77.32 m³·mol⁻¹ChemAxon
Polarizability34.1 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+164.45831661259
DarkChem[M-H]-163.75431661259
DeepCCS[M+H]+171.7930932474
DeepCCS[M-H]-168.46730932474
DeepCCS[M-2H]-205.22430932474
DeepCCS[M+Na]+180.88730932474
AllCCS[M+H]+172.532859911
AllCCS[M+H-H2O]+169.632859911
AllCCS[M+NH4]+175.232859911
AllCCS[M+Na]+175.932859911
AllCCS[M-H]-170.732859911
AllCCS[M+Na-2H]-171.932859911
AllCCS[M+HCOO]-173.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Octyl octanoateCCCCCCCCOC(=O)CCCCCCC2050.6Standard polar33892256
Octyl octanoateCCCCCCCCOC(=O)CCCCCCC1753.9Standard non polar33892256
Octyl octanoateCCCCCCCCOC(=O)CCCCCCC1797.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octyl octanoate EI-B (Non-derivatized)splash10-0a4l-9200000000-824d947af760517f19482017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octyl octanoate EI-B (Non-derivatized)splash10-0a4l-9200000000-824d947af760517f19482018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl octanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-004j-8920000000-46517b6efb934b9ebd5c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octyl octanoate 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 octanoate 10V, Positive-QTOFsplash10-0a4i-0790000000-58ef898c42e61977133b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 20V, Positive-QTOFsplash10-03di-3910000000-b5275bdaa98f4871f6812016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 40V, Positive-QTOFsplash10-06r6-9300000000-0b11dd85bafe8e4bfaa02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 10V, Negative-QTOFsplash10-0a6r-0970000000-4ebb276a8ed05bc1e3b52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 20V, Negative-QTOFsplash10-004l-1910000000-3493174792e59c2a20f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 40V, Negative-QTOFsplash10-002g-9700000000-cbb64f61fba59f786d982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 10V, Negative-QTOFsplash10-0a4i-0290000000-4f15fb3dbda9c82e64992021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 20V, Negative-QTOFsplash10-0a4l-1960000000-e2d42364f4b71c013b272021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 40V, Negative-QTOFsplash10-004i-1900000000-141d70d27436fcbecdc62021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 10V, Positive-QTOFsplash10-0a4i-5590000000-e648b44583be4f0724e72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 20V, Positive-QTOFsplash10-0a71-9300000000-196bd759e7c4f11147382021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octyl octanoate 40V, Positive-QTOFsplash10-0a4l-9100000000-a2eb51346ca19e8ce93b2021-09-25Wishart 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 IDFDB011175
KNApSAcK IDC00053590
Chemspider ID55233
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61294
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1455901
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.