Showing Compound Card for Hexanoic acid, propyl ester (CDB000614)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraProtein targetPathwaysConcentrationsLinksReferences Show 2 proteinsXML
Record Information
Version1.0
Created at2020-03-19 00:46:45 UTC
Updated at2020-12-07 19:07:35 UTC
CannabisDB IDCDB000614
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameHexanoic acid, propyl ester
DescriptionHexanoic acid, propyl ester or propyl 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. A hexanoate ester obtained by the formal condensation of the carboxyl group of hexanoic acid (caproic acid) with propan-1-ol. Hexanoic acid, propyl ester is a very hydrophobic molecule, practically insoluble in water. Propyl hexanoate is a sweet, fruity, and green tasting compound. It has been detected, but not quantified, in several different foods, such as alcoholic beverages, milk and milk products, fruits, asian pears, and sweet cherries. Propyl hexanoate has also been detected as a volatile component in cannabis plant samples (PMID: 26657499 ). Hexanoic acid is also a constituent of cannabis smoke and is volatilized during the combustion of cannabis ( Ref:DOI ).
Structure
Thumb
MOLSDFPDBSMILESInChI
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 Weight158.24
Monoisotopic Molecular Weight158.1307
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

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Biological role:

Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point-69 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.3ALOGPS
logP2.84ChemAxon
logS-2.6ALOGPS
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
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSHexanoic acid, propyl ester, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-78e2f22b459e7b745a6cSpectrum
GC-MSHexanoic acid, propyl ester, non-derivatized, GC-MS Spectrumsplash10-0006-9100000000-78e2f22b459e7b745a6cSpectrum
Predicted GC-MSHexanoic acid, propyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05bg-9100000000-6950cce73901efdb88deSpectrum
Predicted GC-MSHexanoic acid, propyl ester, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-4900000000-285a3d5390dd4977108a2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4m-9200000000-0ec108b61260c654c9b12016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f7cee0d3b004231162f82016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4j-6900000000-c537c5b630b15b3e3ca92016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066s-9700000000-f24ab3470ecf62aa5f822016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mp-9100000000-0a8339d9b27a6e82fe252016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05tg-9200000000-f05b25925ee91b42c4092021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-006x-9000000000-61e2a0af99b931345ff72021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-19651ed4f949923d5cdd2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-77bff7da6594c7706cb92021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002b-9000000000-8885c94356529fb9efa22021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0002-9000000000-da64381a314f23432a962021-09-24View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
Receptors
Protein NameGene NameLocusUniprot IDDetails
Taste receptor type 1 member 3TAS1R31p36.33Q7RTX0 details
Taste receptor type 1 member 2TAS1R21p36.13Q8TE23 details
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDHMDB0034165
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB 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
References
General References
  1. Rice S, Koziel JA: Characterizing the Smell of Marijuana by Odor Impact of Volatile Compounds: An Application of Simultaneous Chemical and Sensory Analysis. PLoS One. 2015 Dec 10;10(12):e0144160. doi: 10.1371/journal.pone.0144160. eCollection 2015. [PubMed:26657499 ]