Showing Compound 3-Methylbutyl nonanoate (FDB016570)

Record Information

Version

1.0

Creation date

2010-04-08 22:12:31 UTC

Update date

2019-11-26 03:13:28 UTC

Primary ID

FDB016570

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

3-Methylbutyl nonanoate

Description

3-Methylbutyl nonanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 3-Methylbutyl nonanoate.

CAS Number

7779-70-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Methylbutyl nonanoate	db_source
3-Methylbutyl nonanoic acid	Generator
3-Methylbutyl pelargonate	HMDB
Isoamyl nonanoate	HMDB
Isoamyl nonoate	HMDB
Isoamyl nonylate	HMDB
Isoamyl pelargonate	HMDB
Isopentyl nonanoate	HMDB
Isopentyl nonylate	HMDB
Isopentyl pelargonate	HMDB

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0016 g/L	ALOGPS
logP	5.41	ALOGPS
logP	4.9	ChemAxon
logS	-5.2	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	11	ChemAxon
Refractivity	68.07 m³·mol⁻¹	ChemAxon
Polarizability	29.82 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C14H28O2

IUPAC name

3-methylbutyl nonanoate

InChI Identifier

InChI=1S/C14H28O2/c1-4-5-6-7-8-9-10-14(15)16-12-11-13(2)3/h13H,4-12H2,1-3H3

InChI Key

SHGMLOSSRPFLKG-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCC(=O)OCCC(C)C

Average Molecular Weight

228.3709

Monoisotopic Molecular Weight

228.20893014

Classification

Description

Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid 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:

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

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	3-Methylbutyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9100000000-eb57ad7d23fb9c3af2c8	Spectrum
GC-MS	3-Methylbutyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9100000000-eb57ad7d23fb9c3af2c8	Spectrum
Predicted GC-MS	3-Methylbutyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05fr-9300000000-60db1efe030c3619710c	Spectrum
Predicted GC-MS	3-Methylbutyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	3-Methylbutyl 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	splash10-004i-5490000000-694e7f104607deb4f28f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9400000000-07747421c23dc8d60ce8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-c498757f92ce017fa48e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004r-3890000000-34b15a9be4e96aa9635f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-2910000000-b08381c99cc31a073bac	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9500000000-79ccace26b815759fa1b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002f-9640000000-dea798c5e9efe4d93782	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-913aba3005d3fea7a8c4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0596-9000000000-82dc7a66f9b063ba83f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-98cd384a92288414b4c4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2690000000-d28f01bc62fdeacd257f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a6r-5900000000-b7b31b7042596d093b45	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

455934

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

522676

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB37495

CRC / DFC (Dictionary of Food Compounds) ID

CVW57-M:KRO35-Y

EAFUS ID

1839

Dr. Duke ID

Not Available

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

rw1004061

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

No data available in table

Showing 0 to 0 of 0 entries

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