AFCDB: Methyl hexanoate (FDB013896)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:58 UTC

Update date

2020-09-17 15:35:14 UTC

Primary ID

FDB013896

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl hexanoate

Description

Methyl hexanoate, also known as Hexanoic acid, methyl ester, 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. Methyl hexanoate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Methyl hexanoate is a sweet, ether, and fresh tasting compound. It has been detected, but not quantified, in several different foods, such as garden tomato, cereals and cereal products, potato, blackberries, and pineapples. It is also present in wine grapes, melon, raspberry, blackberry, plum, quince, apple brandy, wines, bourbon vanilla, coffee, black tea, potato, tomato, cheeses, rye bread, meats and other foodstuffs.

CAS Number

106-70-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.24 g/L	ALOGPS
logP	2.38	ALOGPS
logP	1.96	ChemAxon
logS	-1.8	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	5	ChemAxon
Refractivity	35.84 m³·mol⁻¹	ChemAxon
Polarizability	15.27 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

C7H14O2

IUPAC name

methyl hexanoate

InChI Identifier

InChI=1S/C7H14O2/c1-3-4-5-6-7(8)9-2/h3-6H2,1-2H3

InChI Key

NUKZAGXMHTUAFE-UHFFFAOYSA-N

Isomeric SMILES

CCCCCC(=O)OC

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

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

fatty acid methyl ester (CHEBI:77322 )
Wax monoesters (LMFA07010433 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Biological location:

Biofluid and excreta:

Subcellular:

Cell and elements:

Extracellular

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	Fp -71°	DFC
Boiling Point	Bp15 52°	DFC
Experimental Water Solubility	1.33 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	d244 0.89	DFC
Refractive Index	n20D 1.4049	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9000000000-75aeb95245490ac946fd	2015-03-01	View Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-059f-9000000000-5fd7dd35ac31db3ce698	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-1c6d18f72b4323dcbb3d	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dr-9000000000-6225c83416702a604da1	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-001i-3900000000-0c44c168a189853c4cf6	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-8b4e4b7f45f5daa26918	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-a2223723dd919d58ae77	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-059f-9000000000-5fd7dd35ac31db3ce698	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-1c6d18f72b4323dcbb3d	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dr-9000000000-6225c83416702a604da1	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-001i-3900000000-0c44c168a189853c4cf6	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-8b4e4b7f45f5daa26918	Spectrum
GC-MS	Methyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-a2223723dd919d58ae77	Spectrum
Predicted GC-MS	Methyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-9100000000-5c5441910ed6871e126a	Spectrum
Predicted GC-MS	Methyl hexanoate, 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	splash10-001j-9700000000-20aff68cecf4b94eb69d	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-053s-9300000000-2abfc6def199d6c034d0	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a14024b94794555f817a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4900000000-fbf7350bd3959c6aa41c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9700000000-8044dddb59bff9baf05c	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-962e1a76813769aaa8cc	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9100000000-81b1ddc8853975968bda	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-1642da4284db2d3c9ade	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-98e8fa5a1965a4485ed8	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-21c5ae8d52f2e0f4cd33	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004j-9000000000-c2b6445fe17cc85089a3	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-20dcedc901c3e9419445	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

7536

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7824

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB35238

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:JJQ77-H

EAFUS ID

2357

Dr. Duke ID

CAPROIC-ACID-METHYL-ESTER|METHYL-CAPROATE|HEXANOIC-ACID-METHYL-ESTER|METHYL-HEXANOATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

106-70-7

GoodScent ID

rw1008741

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
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE

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
fresh	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	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
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pineapple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	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).

Methyl hexanoate (FDB013896)

Structure for FDB013896 (Methyl hexanoate)