Record Information
Version1.0
Creation date2010-04-08 22:14:40 UTC
Update date2018-05-29 18:29:06 UTC
Primary IDFDB019905
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl nonanoate
DescriptionEthyl nonanoate is a flavouring ingredient. It is found in pineapple, banana and apple.
CAS Number123-29-5
Structure
Thumb
Synonyms
SynonymSource
Ethyl pelargonateChEBI
Nonanoic acid ethyl esterChEBI
Pelargonic acid ethyl esterChEBI
Ethyl pelargonic acidGenerator
Nonanoate ethyl esterGenerator
Pelargonate ethyl esterGenerator
Ethyl nonanoic acidGenerator
Ethyl N-nonanoateHMDB
Ethyl nonylateHMDB
FEMA 2447HMDB
Nonanoic acid, ethyl esterHMDB
Wine etherHMDB
Ethyl n-nonanoatebiospider
Ethyl nonanoatebiospider
Predicted Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP4.45ALOGPS
logP3.65ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity54.39 m³·mol⁻¹ChemAxon
Polarizability23.76 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC11H22O2
IUPAC nameethyl nonanoate
InChI IdentifierInChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
InChI KeyBYEVBITUADOIGY-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCC(=O)OCC
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
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 stateNot Available
Physical DescriptionNot Available
Mass CompositionC 70.92%; H 11.90%; O 17.18%DFC
Melting PointMp -44.5°DFC
Boiling PointBp10 100-103°DFC
Experimental Water Solubility0.0295 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 IndexNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d5View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-486ab8e24881488c2e5eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-ec6b2f11765bff0f80abView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-25aeab30af507c69c9d5View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-08i3-9400000000-54bd47e0888bf968327bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-1900000000-999b4973d4156588eeb5View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0007-8900000000-0d53bdb4b67d14636196View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-20a3fc542dffa9890223View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1900000000-fb1aa4268d951259b1d8View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000i-3900000000-928bfeba4d2ec52a4556View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052p-9400000000-088b5a5a773b8767b669View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID28991
ChEMBL IDCHEMBL3187336
KEGG Compound IDNot Available
Pubchem Compound ID31251
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB40193
CRC / DFC (Dictionary of Food Compounds) IDCVW57-M:MFT82-Z
EAFUS ID1279
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet IDNot Available
GoodScent IDrw1004911
SuperScent IDNot Available
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
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose
  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.
rum
  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.
natural
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical
  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