Methyl nonanoate (YMDB01745)

Identification

YMDB ID

YMDB01745

Name

Methyl nonanoate

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

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.

Structure

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

Synonyms

1-nonanoate
1-octanecarboxylate
Methyl ester nonanoic acid
Methyl n-nonanoate
Methyl nonylate
Methyl pelargonate
n-nonanoate
nonoate
nonylate
pelargate
pelargonate
Pelargonic acid methyl ester
pergonate
1-Nonanecarboxylic acid
1-Nonanecarboxylate
Methyl ester nonanoate
Methyl N-nonanoic acid
Methyl nonylic acid
Methyl pelargonic acid
Pelargonate methyl ester
Methyl nonanoic acid
FEMA 2724
Nonanoic acid methyl ester
Methyl nonanoic acid (ester)

CAS number

1731-84-6

Weight

Average: 172.2646
Monoisotopic: 172.146329884

InChI Key

IJXHLVMUNBOGRR-UHFFFAOYSA-N

InChI

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

IUPAC Name

methyl nonanoate

Traditional IUPAC Name

methyl nonanoate (ester)

Chemical Formula

C₁₀H₂₀O₂

SMILES

CCCCCCCCC(=O)OC

Chemical Taxonomy

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 )

Physical Properties

State

Solid

Charge

Melting point

Not Available

Experimental Properties

Property	Value	Reference
Water Solubility	0.0229 mg/mL at 25 oC [WASIK,SP et al. (1981)]	PhysProp
LogP	4.32 [TEWARI,YB ET AL. (1982)]	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

Not Available

Organoleptic Properties

Flavour/Odour	Source
Coconut	FDB003305
Fruity	FDB003305
Pear	FDB003305
Sweet	FDB003305
Tropical	FDB003305
Waxy	FDB003305
Wine	FDB003305

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-0fea4fadc7a2a00ae423	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9100000000-854ee48fef9dd1f130ae	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00di-9000000000-6b14d9620e385334bcce	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-000i-9300000000-0fea4fadc7a2a00ae423	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-000i-9500000000-7cc501def8f3d350c53a	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4l-9200000000-878e9f6c148c07e64d0e	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-1900000000-4402070c218e203615a8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dm-7900000000-61dc588adbedf610479b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-69fc25e19392a49acb15	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-ef495fa573b5ca29865c	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dr-1900000000-7cc4c16cfe631ca68cc5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-bf5aff0797e95e3fefdd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fu-9400000000-d9554b08e567c7b7aaea	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-fb16125acbf705be93f3	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-0f2dc3cf27b3d6ff19df	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-a368ddab2a736ce31cd5	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-77df2e772271e6b945db	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9100000000-f52e1747abcd8a716bd5	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer

References

References:

Not Available

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	32361
HMDB ID	HMDB0031264
Pubchem Compound ID	8050
Kegg ID	Not Available
ChemSpider ID	14846
FOODB ID	FDB003305
Wikipedia ID	Not Available
BioCyc ID	Not Available

Structure for #<Compound:0xa9ad91a8>