Showing Compound Nonyl octanoate (FDB012405)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:09 UTC

Update date

2018-05-28 23:36:32 UTC

Primary ID

FDB012405

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nonyl octanoate

Description

Nonyl octanoate belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a small amount of articles have been published on Nonyl octanoate.

CAS Number

7786-48-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 6 of 6 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00013 g/L	ALOGPS
logP	6.92	ALOGPS
logP	6.39	ChemAxon
logS	-6.3	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	15	ChemAxon
Refractivity	81.92 m³·mol⁻¹	ChemAxon
Polarizability	36.23 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C17H34O2

IUPAC name

nonyl octanoate

InChI Identifier

InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

InChI Key

HSGQXSBXGSRINJ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCCCOC(=O)CCCCCCC

Average Molecular Weight

270.4507

Monoisotopic Molecular Weight

270.255880332

Classification

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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

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Property	Value	Reference
Boiling Point	Bp 312°	DFC
Charge	Not Available
Density	d 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 75.50%; H 12.67%; O 11.83%	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	Nonyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9200000000-51eca3edc1355a2cb56a	Spectrum
GC-MS	Nonyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9200000000-51eca3edc1355a2cb56a	Spectrum
Predicted GC-MS	Nonyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004j-6930000000-73802d86f15ece4dc2c5	Spectrum
Predicted GC-MS	Nonyl octanoate, 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	splash10-00fr-0790000000-87c748f436167e9adff6	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-3910000000-554eec75f03fb6f41fdd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-054o-9400000000-03480b16510678c7149a	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-016r-0970000000-8968b14726b7d77ffc5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-0910000000-f0497b98ece690a1e882	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-9800000000-139828767651f2c4326f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-7590000000-2870b33dabf77aa6e4ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ia-9400000000-0735d6798012c325e4f1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-79579fcb36454abf2b94	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0190000000-d6bdf2c752a15243e8e4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014l-0970000000-950346b06e0d1d13249f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-2900000000-04c9148bdcc3ee3c96cf	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

512326

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

589365

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34131

CRC / DFC (Dictionary of Food Compounds) ID

CVW62-K:HGS95-E

EAFUS ID

2719

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

rw1033301

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