Record Information
Version1.0
Creation date2010-04-08 22:04:48 UTC
Update date2018-05-28 23:04:19 UTC
Primary IDFDB001022
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl hexadecanoate
DescriptionPresent in various fruits, e.g. apricot, sour cherry, grapefruit, bilberry, guava fruit, melon, pineapple, Chinese quince, ceriman (Monstera deliciosa) etcand is also present in crispbread, clary sage, blackcurrant buds, wines, rice bran, plum brandy, fruit brandy, Bourbon vanilla, beans and salted/pickled plums. Ethyl hexadecanoate is found in many foods, some of which are citrus, guava, cereals and cereal products, and alcoholic beverages.
CAS Number628-97-7
Structure
Thumb
Synonyms
SynonymSource
Ethyl cetylateChEBI
Ethyl palmitateChEBI
Palmitic acid ethyl esterChEBI
WE(2:0/16:0)ChEBI
Ethyl cetylic acidGenerator
Ethyl palmitic acidGenerator
Palmitate ethyl esterGenerator
Ethyl hexadecanoic acidGenerator
Ethyl hexadecanoate (ethyl palmitate)HMDB
Ethyl N-hexadecanoateHMDB
EthylpalmitateHMDB
FEMA 2451HMDB
Hexadecanoic acid, ethyl esterHMDB
HEXADECANOIC ACID,ethyl ester MFC18 H36 O2HMDB
Palmitic acid, ethyl esterHMDB
Palmitic acid, ethyl ester (8ci)HMDB
Ethyl hexadecanoatedb_source
Ethyl n-hexadecanoatebiospider
HEXADECANOIC ACID,ETHYL ESTER MFC18 H36 O2biospider
Palmitic acid, ethyl ester (8CI)biospider
Predicted Properties
PropertyValueSource
Water Solubility5.6e-05 g/LALOGPS
logP7.78ALOGPS
logP6.76ChemAxon
logS-6.7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity86.6 m³·mol⁻¹ChemAxon
Polarizability38.48 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Chemical FormulaC18H36O2
IUPAC nameethyl hexadecanoate
InChI IdentifierInChI=1S/C18H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-4-2/h3-17H2,1-2H3
InChI KeyXIRNKXNNONJFQO-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCC(=O)OCC
Average Molecular Weight284.4772
Monoisotopic Molecular Weight284.271530396
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 76.00%; H 12.75%; O 11.25%DFC
Melting PointMp 24° (dimorph.)DFC
Boiling PointBp10 191°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)splash10-000i-9200000000-620335ecb09ad3c053f6View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-000i-9200000000-620335ecb09ad3c053f6View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-06s9-5960000000-3181c6fd6435886a28eaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0190000000-f87c9aa17439038812c4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000j-8790000000-7ca53fdf004c6a8ab238View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9810000000-39f0ffe4abac10b9892eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001r-1090000000-cce2e3f22b944faecb62View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0019-3090000000-7de379cb735459430019View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4v-9040000000-b5e1971498e1acfc5559View in MoNA
1D NMR1H NMR SpectrumNot AvailableView in JSpectraViewer
1D NMR13C NMR SpectrumNot AvailableView in JSpectraViewer
ChemSpider ID11860
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID12366
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29811
CRC / DFC (Dictionary of Food Compounds) IDGXZ18-W:BPF67-H
EAFUS ID1293
Dr. Duke IDHEXADECANOIC-ACID-ETHYL-ESTER|ETHYL-TRANSHEXADECANOATE|ETHYL-PALMITATE|PALMITIC-ACID-ETHYL-ESTER
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Flavornet ID628-97-7
GoodScent IDrw1008251
SuperScent IDNot Available
Wikipedia IDPalmitic_acid
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / Bioactivities
DescriptorIDDefinitionReference
calcium antagonist48706 Substance that attaches to and blocks cell receptors that normally bind naturally occurring substances.DUKE
flavor48318 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.DUKE
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
FlavorCitations
wax
  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
mild
  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.
fruity
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
creamy
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
milky
  1. The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
balsam
  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).