Showing Compound Hexyl octanoate (FDB015074)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2019-11-26 03:11:10 UTC

Primary ID

FDB015074

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hexyl octanoate

Description

Hexyl octanoate, also known as hexyl caprylate, 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 octanoate.

CAS Number

1117-55-1

Structure

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

Synonyms

Synonym	Source
Hexyl caprylate	ChEBI
Hexyl octylate	ChEBI
Hexyl caprylic acid	Generator
Hexyl octylic acid	Generator
Hexyl octanoic acid	Generator
8-(5-Hexyl-furan-2-yl)-octanoate	HMDB
8-(5-Hexyl-furan-2-yl)-octanoic acid	HMDB
Caproyl caprylate	HMDB
FEMA 2575	HMDB
N-Hexyl caprylate	HMDB
Octanoic acid, hexyl ester	HMDB
Hexyl octanoate	db_source
N-hexyl caprylate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0014 g/L	ALOGPS
logP	5.62	ALOGPS
logP	5.06	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	12	ChemAxon
Refractivity	68.12 m³·mol⁻¹	ChemAxon
Polarizability	29.87 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

C14H28O2

IUPAC name

hexyl octanoate

InChI Identifier

InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3

InChI Key

PBGWNXWNCSSXCO-UHFFFAOYSA-N

Isomeric SMILES

CCCCCCCC(=O)OCCCCCC

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

octanoate ester (CHEBI:87490 )
Wax monoesters (LMFA07010448 )

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 73.63%; H 12.36%; O 14.01%	DFC
Melting Point	Mp -31°	DFC
Boiling Point	Bp 227°	DFC
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 octanoate, non-derivatized, GC-MS Spectrum	splash10-0a5c-9200000000-a5c27c1fbee9b7562189	Spectrum
GC-MS	Hexyl octanoate, non-derivatized, GC-MS Spectrum	splash10-0a5c-9200000000-a5c27c1fbee9b7562189	Spectrum
Predicted GC-MS	Hexyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0551-9400000000-44e5582648955abad593	Spectrum
Predicted GC-MS	Hexyl octanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hexyl 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	splash10-004i-1490000000-dd98f8869944224974d8	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004r-9820000000-9c135838247b56aa062f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9100000000-0958cf74647fc40c4a3f	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0980000000-c3a5d5767e09a3a88930	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-2910000000-3bf87c4f41f2acb1ca22	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002g-9500000000-793bad2817b75196ff50	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-5690000000-dcd85f6c3e453899b34a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9100000000-5fe69cd179b8ee23c93f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-a5294b9eb2e77786b7db	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0190000000-65be332febdda348ea4f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-3950000000-fec99d2886437fc029c6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-9600000000-34328f33a2aa3593e72a	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

34491

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36216

CRC / DFC (Dictionary of Food Compounds) ID

CVZ57-B:JYB59-H

EAFUS ID

1694

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00035643

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

1117-55-1

GoodScent ID

rw1029181

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
herb	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
green	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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
oil	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
fruity	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.
berry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ester	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 octanoate (FDB015074)

Structure for FDB015074 (Hexyl octanoate)