Showing Compound Ethyl nonanoate (FDB019905)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:40 UTC

Update date

2019-11-26 03:18:01 UTC

Primary ID

FDB019905

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl nonanoate

Description

Ethyl nonanoate, also known as ethyl pelargonate, 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 nonanoate.

CAS Number

123-29-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
Ethyl N-nonanoate	HMDB
Ethyl n-nonanoate	biospider
Ethyl nonanoate	biospider
Ethyl nonanoic acid	Generator
Ethyl nonylate	HMDB
Ethyl pelargonate	ChEBI
Ethyl pelargonic acid	Generator
FEMA 2447	HMDB
Nonanoate ethyl ester	Generator
Nonanoic acid ethyl ester	ChEBI

Showing 1 to 10 of 14 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.026 g/L	ALOGPS
logP	4.45	ALOGPS
logP	3.65	ChemAxon
logS	-3.9	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	9	ChemAxon
Refractivity	54.39 m³·mol⁻¹	ChemAxon
Polarizability	23.76 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H22O2

IUPAC name

ethyl nonanoate

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3

InChI Key

BYEVBITUADOIGY-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCC(=O)OCC

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

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:87501 )

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

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Bp10 100-103°	DFC
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	0.0295 mg/mL at 25 oC	SUZUKI,T (1991)
Isoelectric point	Not Available
Mass Composition	C 70.92%; H 11.90%; O 17.18%	DFC
Melting Point	Mp -44.5°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-486ab8e24881488c2e5e	Spectrum
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-ec6b2f11765bff0f80ab	Spectrum
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-25aeab30af507c69c9d5	Spectrum
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-486ab8e24881488c2e5e	Spectrum
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-ec6b2f11765bff0f80ab	Spectrum
GC-MS	Ethyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9100000000-25aeab30af507c69c9d5	Spectrum
Predicted GC-MS	Ethyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-08i3-9400000000-54bd47e0888bf968327b	Spectrum
Predicted GC-MS	Ethyl nonanoate, 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	splash10-000i-1900000000-999b4973d4156588eeb5	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0007-8900000000-0d53bdb4b67d14636196	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-20a3fc542dffa9890223	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-fb1aa4268d951259b1d8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-3900000000-928bfeba4d2ec52a4556	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052p-9400000000-088b5a5a773b8767b669	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-059g-9400000000-b0a58eb27897c9e4d3bb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-2524b5249f366decca55	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c9448c9f243adf7b761c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-3c18687e9d1be7a95d46	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-0900000000-f97cb9a0d08f1e610d67	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-2975dedd27ce378825f6	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

28991

ChEMBL ID

CHEMBL3187336

KEGG Compound ID

Not Available

Pubchem Compound ID

31251

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40193

CRC / DFC (Dictionary of Food Compounds) ID

CVW57-M:MFT82-Z

EAFUS ID

1279

Dr. Duke ID

Not Available

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

rw1004911

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

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Show entries

Search:

Flavor	Citations
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
natural	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	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.
wine	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.