Canmetcon
Record Information
Version1.0
Creation date2010-04-08 22:14:40 UTC
Update date2018-05-29 01:43:52 UTC
Primary IDFDB019907
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl octanoate
DescriptionIt is used in many fruit flavourings. Constituent of plant oilsand is) also present in Swiss cheese, Camembert cheese, wheat bread, port wine, plum brandy, sparkling wine, apple, apricot, banana, cherry, orange, grapefruit, plum and other fruits. Ethyl octanoate is found in many foods, some of which are milk and milk products, guava, cereals and cereal products, and pepper (c. frutescens).
CAS Number106-32-1
Structure
Thumb
Synonyms
SynonymSource
Caprylic acid ethyl esterChEBI
Ethyl caprylateChEBI
Ethyl N-octanoateChEBI
Caprylate ethyl esterGenerator
Ethyl caprylic acidGenerator
Ethyl N-octanoic acidGenerator
Ethyl octanoic acidGenerator
Caprylic acid ethylesterHMDB
Ethyl ester octanoic acidHMDB
Ethyl octoateHMDB
Ethyl octylateHMDB
FEMA 2449HMDB
N-Caprylic acid ethyl esterHMDB
Octanoic acid ethyl ester (ethyl octanoate)HMDB
Octanoic acid, ethyl esterHMDB
Ethyl n-octanoatebiospider
Ethyl octanoatedb_source
N-caprylic acid ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.081 g/LALOGPS
logP3.94ALOGPS
logP3.2ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity49.79 m³·mol⁻¹ChemAxon
Polarizability21.5 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC10H20O2
IUPAC nameethyl octanoate
InChI IdentifierInChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3
InChI KeyYYZUSRORWSJGET-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCC(=O)OCC
Average Molecular Weight172.2646
Monoisotopic Molecular Weight172.146329884
Classification
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
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 69.72%; H 11.70%; O 18.58%DFC
Melting Point-43.1 oC
Boiling PointBp 207°DFC
Experimental Water Solubility0.0701 mg/mL at 25 oCSUZUKI,T (1991)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive Indexn20D 1.4178DFC
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-1900000000-95c74d7036b5a8476b30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9200000000-8db5abfa0094ff1f7642View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0553-9100000000-317ca99bd3ea06f6d867View in MoNA
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-00di-1900000000-95c74d7036b5a8476b30View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9200000000-8db5abfa0094ff1f7642View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0553-9100000000-317ca99bd3ea06f6d867View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-002e-9100000000-0866832e236b5ee594d5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-1900000000-1d78b8efbbd825f2dbbdView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05bk-9700000000-1b878ca6d2e6d08b3845View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-f64d719de500bd734389View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00fr-1900000000-102b60231f0fecc5f403View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ba-5900000000-7b5bd9742762eb90554aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-002e-9200000000-7ea4aa19396bbe2c11afView in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID7511
ChEMBL IDNot Available
KEGG Compound IDC12292
Pubchem Compound ID7799
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40195
CRC / DFC (Dictionary of Food Compounds) IDCVZ57-B:MFT85-C
EAFUS ID1284
Dr. Duke IDOCTANOIC-ACID-ETHYL-ESTER|ETHYL-CAPRYLATE|ETHYL-OCTANOATE
BIGG IDNot Available
KNApSAcK IDC00035613
HET IDNot Available
Flavornet ID106-32-1
GoodScent IDrw1056351
SuperScent ID7799
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
fruit
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
fat
  1. Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
apricot
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear
  1. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
wine
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brandy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).