Showing Compound Ethyl dodecanoate (FDB011947)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:54 UTC

Update date

2019-11-26 03:05:48 UTC

Primary ID

FDB011947

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl dodecanoate

Description

Ethyl dodecanoate, also known as ethyl laurinate or laate ethyl ester, 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 dodecanoate.

CAS Number

106-33-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Dodecanoic acid ethyl ester	ChEBI
Ethyl laurinate	ChEBI
Lauric acid ethyl ester	ChEBI
Dodecanoate ethyl ester	Generator
Ethyl laurinic acid	Generator
Laate ethyl ester	Generator
Laic acid ethyl ester	Generator
Ethyl dodecanoic acid	Generator
Dodecanoic acid, ethyl ester	HMDB
Dodecanoic acid,ethyl ester	HMDB
Ethyl dodecylate	HMDB
Ethyl ester dodecanoic acid	HMDB
Ethyl laurate	HMDB
Ethyl N-dodecanoate	HMDB
Ethyl N-dodecanote	HMDB
Ethyllaurate	HMDB
FEMA 2441	HMDB
Lauric acid, ethyl ester	HMDB
Lauric acid, ethyl ester (8ci)	HMDB
Ethyl dodecanoate	db_source
Ethyl n-dodecanoate	biospider
Ethyl n-dodecanote	biospider
Lauric acid, ethyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00079 g/L	ALOGPS
logP	5.95	ALOGPS
logP	4.98	ChemAxon
logS	-5.5	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	12	ChemAxon
Refractivity	68.2 m³·mol⁻¹	ChemAxon
Polarizability	29.97 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H28O2

IUPAC name

ethyl dodecanoate

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3-13H2,1-2H3

InChI Key

MMXKVMNBHPAILY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCCCC(=O)OCC

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

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

fatty acid ethyl ester (CHEBI:87427 )
Wax monoesters (LMFA07010464 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

Biological location:

Biofluid and excreta:

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

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	-10 oC
Boiling Point	Bp25 163°	DFC
Experimental Water Solubility	Not Available
Experimental logP	5.71	KROP,HB ET AL. (1997)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d254 0.86	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-3c72f0ffdafbe522391e	Spectrum
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-9c0b8381b214359f116b	Spectrum
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-53980699cddfb543d2db	Spectrum
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-3c72f0ffdafbe522391e	Spectrum
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9200000000-9c0b8381b214359f116b	Spectrum
GC-MS	Ethyl dodecanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-53980699cddfb543d2db	Spectrum
Predicted GC-MS	Ethyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9700000000-e60d5951cdca399e94e1	Spectrum
Predicted GC-MS	Ethyl dodecanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-004i-0090000000-b9b9ec1ac8becda72ab0	2021-09-20	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1590000000-2d567432d2ca43be4a59	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0564-6920000000-54c134bdee53b5229698	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9200000000-36fccd37359860945ed9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0059-2790000000-523de103778fd01c8bb1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-003s-5930000000-43a5c8836eb357352a42	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052e-9400000000-704561cf45a59278197e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0930000000-a29bb77cdf30a39f07fa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-2910000000-69f6c916b66e68e802b6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9400000000-66f2c03d796a9bc2e8cf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-9770000000-61a5087486f983026b33	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3f808f84f5607a846a1e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-de04c2beb589547f4641	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7512

ChEMBL ID

CHEMBL3187842

KEGG Compound ID

Not Available

Pubchem Compound ID

7800

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33788

CRC / DFC (Dictionary of Food Compounds) ID

CPX59-D:HBZ42-M

EAFUS ID

1242

Dr. Duke ID

DODECANOIC-ACID-ETHYL-ESTER|ETHYL-LAURATE|LAURIC-ACID-ETHYL-ESTER

BIGG ID

Not Available

KNApSAcK ID

C00035615

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

106-33-2

GoodScent ID

rw1012431

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

Descriptor	ID	Definition	Reference
Calcium antagonist	48706	A medication that blocks calcium ion entry into cells, reducing muscle contraction and vascular resistance. It treats hypertension, angina, and arrhythmias by dilating blood vessels and decreasing cardiac workload, commonly used in managing cardiovascular diseases.	DUKE
Name	48318	flavor	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
leaf	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
sweet	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.
floral	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
soapy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
clean	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.