Showing Compound Pentyl hexanoate (FDB015087)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2019-11-26 03:11:11 UTC

Primary ID

FDB015087

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl hexanoate

Description

Pentyl hexanoate 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 Pentyl hexanoate.

CAS Number

540-07-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Pentyl hexanoic acid	Generator
12-Tricosanone	HMDB
Amyl caproate	HMDB
Amyl capronate	HMDB
Amyl hexanoate	HMDB
Amyl hexoate	HMDB
FEMA 2074	HMDB
Hexanoic acid, pentyl ester	HMDB
N-Amyl caproate	HMDB
N-Amyl N-hexanoate	HMDB
Pentyl caproate	HMDB
Pentyl ester hexanoic acid	HMDB
Valeryl hexanoic acid	Generator
12-tricosanone	biospider
N-amyl caproate	biospider
N-amyl n-hexanoate	biospider
Pentyl hexanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.042 g/L	ALOGPS
logP	4.23	ALOGPS
logP	3.73	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	9	ChemAxon
Refractivity	54.32 m³·mol⁻¹	ChemAxon
Polarizability	23.57 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C11H22O2

IUPAC name

pentyl hexanoate

InChI Identifier

InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3

InChI Key

WRFZKAGPPQGDDQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(=O)CCCCC

Average Molecular Weight

186.2912

Monoisotopic Molecular Weight

186.161979948

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

Wax monoesters (LMFA07010437 )

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

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 70.92%; H 11.90%; O 17.18%	DFC
Melting Point	Mp -47°	DFC
Boiling Point	Bp 226-227°	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	d254 0.86	DFC
Refractive Index	n25D 1.4202	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9100000000-b7ff3c25d7676b000ff7	Spectrum
GC-MS	Pentyl hexanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9100000000-b7ff3c25d7676b000ff7	Spectrum
Predicted GC-MS	Pentyl hexanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006w-9200000000-521fc1a9acc58efe1870	Spectrum
Predicted GC-MS	Pentyl hexanoate, 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, Negative	splash10-000j-6900000000-2d09faa440e1fbd08199	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014s-9800000000-21c1c4cafc888492b8c3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mp-9100000000-07a05b625fd9b44f14bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000b-9400000000-63192569471a57229752	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9300000000-5a25d7668bfa55cb6a0c	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mk-9000000000-d0117bf310bf9240b915	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-4900000000-9c708100cab0263aa663	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-059b-9200000000-0ad0269fc4e8fb25d21b	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-288b4551965dcf259574	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00xv-9100000000-81a53403f248578283eb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-b83f11e02d0a7e4bee1b	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9000000000-9a037e31f6b2abb203fa	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10424

ChEMBL ID

CHEMBL3187784

KEGG Compound ID

Not Available

Pubchem Compound ID

10886

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36229

CRC / DFC (Dictionary of Food Compounds) ID

JJQ79-J:JYC14-V

EAFUS ID

203

Dr. Duke ID

AMYL-CAPROATE

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

rw1019921

SuperScent ID

10886

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

Descriptor	ID	Definition	Reference
Name	48318	flavor	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pineapple	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 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.
green	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.
estery	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.
pear	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.