Record Information
Version1.0
Creation date2010-04-08 22:10:10 UTC
Update date2019-11-26 03:06:47 UTC
Primary IDFDB012441
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameEthyl stearate
DescriptionEthyl stearate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a significant number of articles have been published on Ethyl stearate.
CAS Number111-61-5
Structure
Thumb
Synonyms
SynonymSource
Stearic acid ethyl esterChEBI
Stearate ethyl esterGenerator
Ethyl stearic acidGenerator
Ethyl octadecanoateMeSH
Octadecanoic acid ethyl esterMeSH
Ethyl octadecanoic acidGenerator, HMDB
Dicyclohexylammonium sulfateHMDB
Dicyclohexylammonium sulphateHMDB
Ethyl N-octadecanoateHMDB
Ethyl ocatadecanoateHMDB
Ethyl octadecanoate (ethyl stearate)HMDB
EthyloctadecanoateHMDB
FEMA 3490HMDB
Octadecanoic acid, ethyl esterHMDB
Stearic acid, ethyl esterHMDB
Ethyl n-octadecanoatebiospider
Ethyl stearatedb_source
Predicted Properties
PropertyValueSource
Water Solubility2.9e-05 g/LALOGPS
logP8.73ALOGPS
logP7.65ChemAxon
logS-7ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count18ChemAxon
Refractivity95.8 m³·mol⁻¹ChemAxon
Polarizability42.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC20H40O2
IUPAC nameethyl octadecanoate
InChI IdentifierInChI=1S/C20H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h3-19H2,1-2H3
InChI KeyMVLVMROFTAUDAG-UHFFFAOYSA-N
Isomeric SMILESCCCCCCCCCCCCCCCCCC(=O)OCC
Average Molecular Weight312.5304
Monoisotopic Molecular Weight312.302830524
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
Ontology
Disposition

Route of exposure:

Source:

Biological location:

Process

Naturally occurring process:

Role

Industrial application:

Biological role:

Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 76.86%; H 12.90%; O 10.24%DFC
Melting PointMp 33.4° (30.9°)DFC
Boiling PointBp10 199°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
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSEthyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-f09671524f3cc6ba0ec7Spectrum
GC-MSEthyl stearate, non-derivatized, GC-MS Spectrumsplash10-000i-9200000000-f09671524f3cc6ba0ec7Spectrum
Predicted GC-MSEthyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-05n0-3890000000-93253edeea696341b390Spectrum
Predicted GC-MSEthyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSEthyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-1079000000-f81731c4a530e8cafce5Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00kk-6591000000-5d5fae5657dff419d03bSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052o-8930000000-385e485a595bf1e13478Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-2079000000-f446954f14400802848eSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-02ta-5093000000-0b854d6afe70dbb21e22Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05mw-9050000000-630870dae4344d5d3225Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-4089000000-a7577a4a78e66ee0b615Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-07vj-9352000000-56a83d76f31ae7a514e6Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-d654e139a3dd1587dcadSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0094000000-1d9f35c2843a5ce6abdcSpectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-2091000000-92a987a50012b1595107Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9030000000-c75645b1671b5b95b1d2Spectrum
NMRNot Available
ChemSpider ID7830
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID8122
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB34156
CRC / DFC (Dictionary of Food Compounds) IDCPL65-U:HGX49-S
EAFUS ID1281
Dr. Duke IDSTEARIC-ACID-ETHYL-ESTER|ETHYL-STEARATE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1022961
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
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.
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).