Showing Compound Ethyl stearate (FDB012441)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:10 UTC

Update date

2019-11-26 03:06:47 UTC

Primary ID

FDB012441

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl stearate

Description

Ethyl 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 Number

111-61-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Stearic acid ethyl ester	ChEBI
Stearate ethyl ester	Generator
Ethyl stearic acid	Generator
Ethyl octadecanoate	MeSH
Octadecanoic acid ethyl ester	MeSH
Ethyl octadecanoic acid	Generator, HMDB
Dicyclohexylammonium sulfate	HMDB
Dicyclohexylammonium sulphate	HMDB
Ethyl N-octadecanoate	HMDB
Ethyl ocatadecanoate	HMDB
Ethyl octadecanoate (ethyl stearate)	HMDB
Ethyloctadecanoate	HMDB
FEMA 3490	HMDB
Octadecanoic acid, ethyl ester	HMDB
Stearic acid, ethyl ester	HMDB
Ethyl n-octadecanoate	biospider
Ethyl stearate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.9e-05 g/L	ALOGPS
logP	8.73	ALOGPS
logP	7.65	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	95.8 m³·mol⁻¹	ChemAxon
Polarizability	42.79 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C20H40O2

IUPAC name

ethyl octadecanoate

InChI Identifier

InChI=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 Key

MVLVMROFTAUDAG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC

Average Molecular Weight

312.5304

Monoisotopic Molecular Weight

312.302830524

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty 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 Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid ethyl ester (CHEBI:84936 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 76.86%; H 12.90%; O 10.24%	DFC
Melting Point	Mp 33.4° (30.9°)	DFC
Boiling Point	Bp10 199°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl stearate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-f09671524f3cc6ba0ec7	Spectrum
GC-MS	Ethyl stearate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-f09671524f3cc6ba0ec7	Spectrum
Predicted GC-MS	Ethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05n0-3890000000-93253edeea696341b390	Spectrum
Predicted GC-MS	Ethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl stearate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-1079000000-f81731c4a530e8cafce5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kk-6591000000-5d5fae5657dff419d03b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-8930000000-385e485a595bf1e13478	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-2079000000-f446954f14400802848e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ta-5093000000-0b854d6afe70dbb21e22	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mw-9050000000-630870dae4344d5d3225	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-4089000000-a7577a4a78e66ee0b615	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vj-9352000000-56a83d76f31ae7a514e6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-d654e139a3dd1587dcad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0094000000-1d9f35c2843a5ce6abdc	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2091000000-92a987a50012b1595107	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9030000000-c75645b1671b5b95b1d2	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7830

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

8122

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34156

CRC / DFC (Dictionary of Food Compounds) ID

CPL65-U:HGX49-S

EAFUS ID

1281

Dr. Duke ID

STEARIC-ACID-ETHYL-ESTER|ETHYL-STEARATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1022961

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
mild	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).