Showing Compound Methyl heptanoate (FDB008052)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:54 UTC

Update date

2020-09-17 15:35:30 UTC

Primary ID

FDB008052

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl heptanoate

Description

Methyl heptanoate 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. Fatty acid methyl esters are used to produce detergents and biodiesel. In fact, most of the molecules in biodiesel are fatty acid methyl esters, usually obtained from vegetable oils by transesterification. Methyl heptanoate is a very hydrophobic molecule, practically insoluble in water. Methyl heptanoate is a sweet, berry, and floral tasting compound. Methyl heptanoate has been detected in several different foods, such as asian pears, evergreen blackberries, pepper (C. frutescens), and pepper (spice).

CAS Number

106-73-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
FEMA 2705	HMDB
Heptanoic acid methyl ester	HMDB
Heptanoic acid, methyl ester	HMDB
Methyl enanthate	HMDB
Methyl ester OF heptanoic acid	HMDB
Methyl ester of heptanoic acid	biospider
Methyl heptanoate	db_source
Methyl heptanoic acid	Generator
Methyl heptoate	HMDB
Methyl heptylate	HMDB

Showing 1 to 10 of 15 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.4	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	40.44 m³·mol⁻¹	ChemAxon
Polarizability	17.47 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

C8H16O2

IUPAC name

methyl heptanoate

InChI Identifier

InChI=1S/C8H16O2/c1-3-4-5-6-7-8(9)10-2/h3-7H2,1-2H3

InChI Key

XNCNNDVCAUWAIT-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCC(=O)OC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

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

Biological role:

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp100 113-116°	DFC
Charge	Not Available
Density	d204 0.87	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Fp -55.8°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-b22b78ab2aec3bc4e207	Spectrum
GC-MS	Methyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-c75583daf34e71035579	Spectrum
GC-MS	Methyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-b22b78ab2aec3bc4e207	Spectrum
GC-MS	Methyl heptanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-c75583daf34e71035579	Spectrum
Predicted GC-MS	Methyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9100000000-3d71715e426d30dfd62a	Spectrum
Predicted GC-MS	Methyl heptanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl heptanoate, 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	splash10-01ot-1900000000-d21d6d1d3d8eb3f1b31f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vk-9700000000-9e5b76a34abb73e455e1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-3df96252580a90b97bd6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-c2764aad4a13fcc81109	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-2900000000-79407d36c429d0955172	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-0e5b8294f66b88d6ccac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4m-9100000000-377a0b2d82d2cccb9a62	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-656fd6b103afeea87125	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-6ad9cff9fd9d902bcb55	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0900000000-44f5299f341b91b4dcfa	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ox-7900000000-d3c720f6d6bcefe88693	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9300000000-3cf47989d22fc28a4929	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7538

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

7826

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31478

CRC / DFC (Dictionary of Food Compounds) ID

DBM10-W:DBM11-X

EAFUS ID

2345

Dr. Duke ID

METHYL-HEPTANOATE

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

rw1017861

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

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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

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Flavor	Citations
berry	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.
fruit	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.
orris	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.
waxy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.