Record Information
Version1.0
Creation date2010-04-08 22:04:40 UTC
Update date2018-05-29 18:26:34 UTC
Primary IDFDB000701
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl undecanoate
DescriptionEthyl undecanoate is a flavouring ingredient. It is found in coriander and alcoholic beverages such as rum, whisky and wine.
CAS Number627-90-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl undecanoic acidGenerator
Ethyl hendecanoateHMDB
Ethyl N-undecanoateHMDB
Ethyl undecylateHMDB
FEMA 3492HMDB
N-Undecanoic acid ethyl esterHMDB
Undecanoic acid ethyl esterHMDB
Undecanoic acid, ethyl esterHMDB
Ethyl n-undecanoatebiospider
Ethyl undecanoatedb_source
N-undecanoic acid ethyl esterbiospider
Predicted Properties
PropertyValueSource
Water Solubility0.0024 g/LALOGPS
logP5.45ALOGPS
logP4.54ChemAxon
logS-5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity63.6 m³·mol⁻¹ChemAxon
Polarizability27.99 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC13H26O2
IUPAC nameethyl undecanoate
InChI IdentifierInChI=1S/C13H26O2/c1-3-5-6-7-8-9-10-11-12-13(14)15-4-2/h3-12H2,1-2H3
InChI KeyIAFQYUQIAOWKSB-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCC(=O)OCC
Average Molecular Weight214.3443
Monoisotopic Molecular Weight214.193280076
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 DescriptorsNot Available
Ontology
OntologyShould have ontology for this compound
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateLiquid
Physical DescriptionNot Available
Mass CompositionC 72.85%; H 12.23%; O 14.93%DFC
Melting Point-15 oC
Boiling PointBp20 140°DFC
Experimental Water SolubilityNot Available
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-9100000000-0c6e446855e040b6121cView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000l-9100000000-0c6e446855e040b6121cView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-004l-9800000000-ee6f34a9e95f69c0e863View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1790000000-78121ada36c9adba9426View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014j-5910000000-90fcba0d6a871f58365bView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9100000000-2bbf03e73ea1d73477bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-2790000000-5614c9edd1508d275b31View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ta-5930000000-7aa07adac71aaf44496cView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0007-9400000000-fa81823d54346689b93dView in MoNA
ChemSpider ID11822
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12327
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29552
CRC / DFC (Dictionary of Food Compounds) IDBFQ65-Q:BFQ67-S
EAFUS ID1317
Dr. Duke IDETHYL-UNDECANOATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID627-90-7
GoodScent IDrw1004131
SuperScent ID12327
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
cognac
  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
  2. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
coconut
  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
  2. Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
  3. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy
  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.
fatty
  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).