Showing Compound Hexyl nonanoate (FDB009581)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:39 UTC

Update date

2018-05-28 23:24:34 UTC

Primary ID

FDB009581

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl nonanoate

Description

Hexyl 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 significant number of articles have been published on Hexyl nonanoate.

CAS Number

6561-39-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Hexyl nonanoic acid	Generator
Hexyl nonan-1-Oate	HMDB
Hexyl pelargonate	HMDB
Hexyl Nonan-1-oate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.00052 g/L	ALOGPS
logP	6.09	ALOGPS
logP	5.5	ChemAxon
logS	-5.7	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	13	ChemAxon
Refractivity	72.72 m³·mol⁻¹	ChemAxon
Polarizability	32.21 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H30O2

IUPAC name

hexyl nonanoate

InChI Identifier

InChI=1S/C15H30O2/c1-3-5-7-9-10-11-13-15(16)17-14-12-8-6-4-2/h3-14H2,1-2H3

InChI Key

GPHBCFMWKGZPRP-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCC(=O)OCCCCCC

Average Molecular Weight

242.3975

Monoisotopic Molecular Weight

242.224580204

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:

Animal

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:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Hexyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9200000000-060881b784558ff6aba0	Spectrum
GC-MS	Hexyl nonanoate, non-derivatized, GC-MS Spectrum	splash10-0a4l-9200000000-060881b784558ff6aba0	Spectrum
Predicted GC-MS	Hexyl nonanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01pc-9810000000-59e60b6829979bd50cfb	Spectrum
Predicted GC-MS	Hexyl 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	splash10-0006-1490000000-fc65300989c61b2db983	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-6920000000-6219ff7b54229354d23f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-2c2c317ff51da516a992	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-0980000000-ee89b69b7aa0127e2d07	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-0910000000-e86228e775570e4bbdae	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btl-9800000000-00bfd957aa7d7c44f57f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-5690000000-008eca37dc86eaf51de4	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9200000000-1b48efbb156ef534e727	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-93d1bb5c0a80eca9ee54	2021-09-21	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0290000000-58aa46d61bb41b4e9d23	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2890000000-6bb075cf2ab1cf3b376b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pdj-5900000000-00560a8f52cff2c6365e	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

73118

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

81045

Pubchem Substance ID

Not Available

ChEBI ID

32361

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32328

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

1693

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

rw1027101

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
brandy	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.
vegetable	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.

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Hexyl nonanoate (FDB009581)

Structure for FDB009581 (Hexyl nonanoate)