Showing Compound Pentyl pentanoate (FDB000968)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:47 UTC

Update date

2019-11-26 02:55:42 UTC

Primary ID

FDB000968

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl pentanoate

Description

Pentyl pentanoate, also known as pentyl pentanoic acid, is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Pentyl pentanoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl pentanoate is an apple, fruity, and ripe tasting compound found in peppermint, which makes pentyl pentanoate a potential biomarker for the consumption of this food product. Pentyl pentanoate (C4H9COOC5H11) is an ester used in dilute solution to replicate the scent or flavour of apple, and sometimes pineapple. It is referred to as pentyl valerate or amyl pentanoate using classical nomenclature. it can be used for a variety of chemical uses, such as in the production of flavoured products, like sweets .

CAS Number

2173-56-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Pentyl n-valerate	biospider
Amyl valerate	db_source
Amyl valerianate	biospider
N-amyl n-valerate	biospider
N-pentyl valerate	biospider
Pentanoic acid, pentyl ester	biospider
Pentyl ester of pentanoic acid	biospider
Pentyl pentanoate	db_source
Pentyl pentanoic acid	Generator
Pentyl valerate	biospider

Showing 1 to 10 of 12 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.12 g/L	ALOGPS
logP	3.76	ALOGPS
logP	3.28	ChemAxon
logS	-3.2	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	8	ChemAxon
Refractivity	49.72 m³·mol⁻¹	ChemAxon
Polarizability	21.49 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

C10H20O2

IUPAC name

pentyl pentanoate

InChI Identifier

InChI=1S/C10H20O2/c1-3-5-7-9-12-10(11)8-6-4-2/h3-9H2,1-2H3

InChI Key

FGPPDYNPZTUNIU-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(=O)CCCC

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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:

Subcellular:

Biofluid and excreta:

Urine

Process

Naturally occurring process:

Biological process:

Biochemical process:

Biochemical pathway:

Lipid metabolism pathway

Chemical reaction:

Lipid peroxidation

Role

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 207°	DFC
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 69.72%; H 11.70%; O 18.58%	DFC
Melting Point	Mp ?79°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl pentanoate, non-derivatized, GC-MS Spectrum	splash10-0kif-9100000000-276cac5b0e38b79730e7	Spectrum
Predicted GC-MS	Pentyl pentanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000l-9100000000-930e39a3ba2b0ac2957d	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-6900000000-fdcc7fe0d794631c12b7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-43a065c7d071b3745030	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-581d11250372115e7402	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-7900000000-c868afc0ce8727ef94bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-9600000000-7a566751b5bc908f7cf5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9100000000-570b0098c04ac6ec866b	2016-08-03	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

62433

Pubchem Substance ID

Not Available

ChEBI ID

31011

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

CTS63-D:BOD83-S

EAFUS ID

Not Available

Dr. Duke ID

AMYL-VALERATE

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

rw1005951

SuperScent ID

Not Available

Wikipedia ID

Pentyl_pentanoate

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