Showing Compound Ethyl octanoate (FDB019907)

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

FDB019907

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl octanoate

Description

Ethyl octanoate, also known as ethyl caprylate, 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 octanoate.

CAS Number

106-32-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Caprylic acid ethyl ester	ChEBI
Ethyl caprylate	ChEBI
Ethyl N-octanoate	ChEBI
Caprylate ethyl ester	Generator
Ethyl caprylic acid	Generator
Ethyl N-octanoic acid	Generator
Ethyl octanoic acid	Generator
Caprylic acid ethylester	HMDB
Ethyl ester octanoic acid	HMDB
Ethyl octoate	HMDB
Ethyl octylate	HMDB
FEMA 2449	HMDB
N-Caprylic acid ethyl ester	HMDB
Octanoic acid ethyl ester (ethyl octanoate)	HMDB
Octanoic acid, ethyl ester	HMDB
Ethyl n-octanoate	biospider
Ethyl octanoate	db_source
N-caprylic acid ethyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.081 g/L	ALOGPS
logP	3.94	ALOGPS
logP	3.2	ChemAxon
logS	-3.3	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	8	ChemAxon
Refractivity	49.79 m³·mol⁻¹	ChemAxon
Polarizability	21.5 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

C10H20O2

IUPAC name

ethyl octanoate

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3-9H2,1-2H3

InChI Key

YYZUSRORWSJGET-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OCC

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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

octanoate ester (CHEBI:87426 )
fatty acid ethyl ester (CHEBI:87426 )
Wax monoesters (LMFA07010447 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Poaceae

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 69.72%; H 11.70%; O 18.58%	DFC
Melting Point	-43.1 oC
Boiling Point	Bp 207°	DFC
Experimental Water Solubility	0.0701 mg/mL at 25 oC	SUZUKI,T (1991)
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	n20D 1.4178	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-95c74d7036b5a8476b30	Spectrum
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9200000000-8db5abfa0094ff1f7642	Spectrum
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0553-9100000000-317ca99bd3ea06f6d867	Spectrum
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-00di-1900000000-95c74d7036b5a8476b30	Spectrum
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-000l-9200000000-8db5abfa0094ff1f7642	Spectrum
GC-MS	Ethyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0553-9100000000-317ca99bd3ea06f6d867	Spectrum
Predicted GC-MS	Ethyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-002e-9100000000-0866832e236b5ee594d5	Spectrum
Predicted GC-MS	Ethyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Ethyl octanoate, 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	splash10-00di-1900000000-1d78b8efbbd825f2dbbd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05bk-9700000000-1b878ca6d2e6d08b3845	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-f64d719de500bd734389	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-1900000000-102b60231f0fecc5f403	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00ba-5900000000-7b5bd9742762eb90554a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002e-9200000000-7ea4aa19396bbe2c11af	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00fr-0900000000-56155225d7006537002a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2900000000-1f14c81f2c18588237c0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-9100000000-e3e04e195042aedb57e6	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9200000000-bd7b666d93358310c5ce	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-b5ddca15b4a092c55bf0	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-7dfa33f7aa41c15b8501	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7511

ChEMBL ID

Not Available

KEGG Compound ID

C12292

Pubchem Compound ID

7799

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40195

CRC / DFC (Dictionary of Food Compounds) ID

CVZ57-B:MFT85-C

EAFUS ID

1284

Dr. Duke ID

OCTANOIC-ACID-ETHYL-ESTER|ETHYL-CAPRYLATE|ETHYL-OCTANOATE

BIGG ID

Not Available

KNApSAcK ID

C00035613

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

106-32-1

GoodScent ID

rw1056351

SuperScent ID

7799

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
fruit	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
fat	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
apricot	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pear	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fruity	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.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
brandy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.