Showing Compound Methyl nonanoate (FDB003305)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:45 UTC

Update date

2019-11-26 02:58:52 UTC

Primary ID

FDB003305

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl nonanoate

Description

Methyl nonanoate, also known as methyl pelargonate or 1-nonanecarboxylate, 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 nonanoate.

CAS Number

1731-84-6

Structure

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

Synonyms

Synonym	Source
1-Nonanecarboxylic acid	ChEBI
Methyl ester nonanoic acid	ChEBI
Methyl N-nonanoate	ChEBI
Methyl nonylate	ChEBI
Methyl pelargonate	ChEBI
Pelargonic acid methyl ester	ChEBI
1-Nonanecarboxylate	Generator
Methyl ester nonanoate	Generator
Methyl N-nonanoic acid	Generator
Methyl nonylic acid	Generator
Methyl pelargonic acid	Generator
Pelargonate methyl ester	Generator
Methyl nonanoic acid	Generator
FEMA 2724	HMDB
Nonanoic acid methyl ester	HMDB
Methyl nonanoic acid (ester)	Generator, HMDB
Methyl n-nonanoate	biospider
Methyl nonanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.046 g/L	ALOGPS
logP	3.96	ALOGPS
logP	3.29	ChemAxon
logS	-3.6	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	49.65 m³·mol⁻¹	ChemAxon
Polarizability	21.67 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

methyl nonanoate

InChI Identifier

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

InChI Key

IJXHLVMUNBOGRR-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCC(=O)OC

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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:44499 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

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

Biological role:

Industrial application:

Pharmaceutical industry:

Pharmaceutical

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	Mp -35°	DFC
Boiling Point	Bp8 88-91°	DFC
Experimental Water Solubility	0.0229 mg/mL at 25 oC	WASIK,SP et al. (1981)
Experimental logP	4.32	TEWARI,YB ET AL. (1982)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d18 0.88	DFC
Refractive Index	n25D 1.4302	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-0fea4fadc7a2a00ae423	Spectrum
GC-MS	Methyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9100000000-854ee48fef9dd1f130ae	Spectrum
GC-MS	Methyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-6b14d9620e385334bcce	Spectrum
GC-MS	Methyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9300000000-0fea4fadc7a2a00ae423	Spectrum
GC-MS	Methyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-000i-9500000000-7cc501def8f3d350c53a	Spectrum
Predicted GC-MS	Methyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4l-9200000000-878e9f6c148c07e64d0e	Spectrum
Predicted GC-MS	Methyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl 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	splash10-00dl-1900000000-4402070c218e203615a8	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-7900000000-61dc588adbedf610479b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-69fc25e19392a49acb15	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ef495fa573b5ca29865c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1900000000-7cc4c16cfe631ca68cc5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-bf5aff0797e95e3fefdd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-9400000000-d9554b08e567c7b7aaea	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-fb16125acbf705be93f3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-0f2dc3cf27b3d6ff19df	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-a368ddab2a736ce31cd5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-77df2e772271e6b945db	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-f52e1747abcd8a716bd5	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

14846

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

15606

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

DB01631

HMDB ID

HMDB31264

CRC / DFC (Dictionary of Food Compounds) ID

CVW57-M:CVW54-J

EAFUS ID

2415

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

NON

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1731-84-6

GoodScent ID

rw1032801

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
coconut	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	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.
pear	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.
tropical	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.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Methyl nonanoate (FDB003305)

Structure for FDB003305 (Methyl nonanoate)