Showing Compound Card for Octyl caproate (CDB000285)

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Record Information
Version1.0
Created at2020-03-19 00:28:53 UTC
Updated at2020-11-18 16:35:00 UTC
CannabisDB IDCDB000285
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameOctyl caproate
DescriptionOctyl caproate or Octyl hexanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of an alcohol with a medium to long chain aliphatic group. Octyl caproate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It exists as a clear liquid and has a bland, fruity, mildly herbaceous odor. Octyl caproate is found naturally in a number of plants including muskmelon and parsnip. Fatty esters, such as octyl caproate, are often found in the cuticle of plant’s aerial parts. The hydrophobic properties of these molecules allow the cuticle to serve as a barrier for dehydration. Octyl caproate is one of several esters that are found in cannabis plants (PMID: 6991645 ).
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
Octyl hexanoic acidGenerator
Chemical FormulaC14H28O2
Average Molecular Weight228.38
Monoisotopic Molecular Weight228.2089
IUPAC Nameoctyl hexanoate
Traditional Nameoctyl caproate
CAS Registry Number4887-30-3
SMILES
CCCCCCCCOC(=O)CCCCC
InChI Identifier
InChI=1S/C14H28O2/c1-3-5-7-8-9-11-13-16-14(15)12-10-6-4-2/h3-13H2,1-2H3
InChI KeyCMNMHJVRZHGAAK-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 Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.65ALOGPS
logP5.06ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.12 m³·mol⁻¹ChemAxon
Polarizability29.89 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21006
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Turner CE, Elsohly MA, Boeren EG: Constituents of Cannabis sativa L. XVII. A review of the natural constituents. J Nat Prod. 1980 Mar-Apr;43(2):169-234. doi: 10.1021/np50008a001. [PubMed:6991645 ]