Showing Compound Methyl caprylate (FDB003337)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:45 UTC

Update date

2019-11-26 02:58:57 UTC

Primary ID

FDB003337

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl caprylate

Description

Methyl caprylate belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. Based on a literature review a significant number of articles have been published on Methyl caprylate.

CAS Number

111-11-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Caprylic acid methyl ester	ChEBI
Octanoic acid methyl ester	ChEBI
Caprylate methyl ester	Generator
Octanoate methyl ester	Generator
Methyl caprylic acid	Generator
Methyl ester octanoic acid	HMDB
Methyl ester OF octanoic acid	HMDB
Methyl N-octanoate	HMDB
Methyl octanoate	HMDB
Methyl octylate	HMDB
N-Caprylic acid methyl ester	HMDB
Octanoic acid, methyl ester	HMDB
Uniphat a20	HMDB
Methyl caprylate	ChEBI
Methyl octanoic acid	Generator
Fatty acids, C6-12, Me esters	biospider
FEMA 2728	db_source
Methyl ester of octanoic acid	biospider
Methyl n-octanoate	biospider
N-caprylic acid methyl ester	biospider
Uniphat A20	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	3.54	ALOGPS
logP	2.85	ChemAxon
logS	-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	7	ChemAxon
Refractivity	45.04 m³·mol⁻¹	ChemAxon
Polarizability	19.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C9H18O2

IUPAC name

methyl octanoate

InChI Identifier

InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3

InChI Key

JGHZJRVDZXSNKQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OC

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

Classification

Description

Belongs to the class of organic compounds known as fatty acid methyl esters. Fatty acid methyl esters are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid methyl esters

Alternative Parents

Substituents

Fatty acid methyl ester
Methyl 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:87432 )
fatty acid methyl ester (CHEBI:87432 )
Wax monoesters (LMFA07010446 )

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	-40 oC
Boiling Point	Bp15 83°	DFC
Experimental Water Solubility	0.0644 mg/mL at 20 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
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	d204 0.88	DFC
Refractive Index	n20D 1.4180	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-bea944e846b041febf22	Spectrum
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-0a4i-3900000000-078c49d086663e2907c2	Spectrum
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-40ffa5798d07e48f1902	Spectrum
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-11d861be484d298f17df	Spectrum
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-bea944e846b041febf22	Spectrum
GC-MS	Methyl caprylate, non-derivatized, GC-MS Spectrum	splash10-000i-9400000000-9ca6bbfde17164ee971b	Spectrum
Predicted GC-MS	Methyl caprylate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9200000000-930c8a9130d2ca7f39a6	Spectrum
Predicted GC-MS	Methyl caprylate, 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	splash10-0a6r-1900000000-1111d5f944f693f3b8f9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a70-9700000000-d1f443b1653b14820f48	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-5e3df1294c8b49d4fa97	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-2ebf2665612aefa01b17	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a6r-2900000000-9a5f9e85ad9759d0a31c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-876e4f10ebb4ed875385	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-0900000000-0f7c3929f3c39da1ccd0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-3296ea92bea26ee6fd7b	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-f90823d722ac02e0a6aa	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9200000000-513cf8d129ceb1c36d94	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-2b1692e5d77ccf327807	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-e4797f3189e2907d11cf	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7800

ChEMBL ID

CHEMBL3183908

KEGG Compound ID

Not Available

Pubchem Compound ID

8091

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31291

CRC / DFC (Dictionary of Food Compounds) ID

CVZ57-B:CVZ59-D

EAFUS ID

2422

Dr. Duke ID

OCTANOIC-ACID-METHYL-ESTER|METHYL-CAPRYLATE|METHYL-OCTANOATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

111-11-5

GoodScent ID

rw1008791

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
Name	48318	flavor	DUKE
Perfumery	48318	The art of creating fragrances, playing a biological role in emotional and sensory stimulation. Therapeutically, perfumery has applications in aromatherapy, reducing stress and anxiety. Key medical uses include mood enhancement, pain management, and promoting relaxation, with certain scents exhibiting anti-anxiety and anti-depressant properties.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
orange	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 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.
green	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.
aldehydic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
herbal	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.