Showing Compound Propyl pentanoate (FDB020018)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:44 UTC

Update date

2018-05-29 01:44:31 UTC

Primary ID

FDB020018

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propyl pentanoate

Description

Propyl pentanoate, also known as N-propyl valerate, belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Propyl pentanoate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

CAS Number

141-06-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Propyl pentanoic acid	Generator
N-Propyl N-valerate	HMDB
N-Propyl pentanoate	HMDB
N-Propyl valerate	HMDB
Pentanoic acid, propyl ester	HMDB
Pentanoic acid, propyl ester (9ci)	HMDB
Propyl valerate	HMDB
Valeric acid, propyl ester	HMDB
Valeric acid, propyl ester (8ci)	HMDB
N-propyl n-valerate	biospider
N-propyl pentanoate	biospider
N-propyl valerate	biospider
Pentanoic acid, propyl ester (9CI)	biospider
Propyl pentanoate	db_source
Valeric acid, propyl ester (8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.42 g/L	ALOGPS
logP	2.82	ALOGPS
logP	2.39	ChemAxon
logS	-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	6	ChemAxon
Refractivity	40.51 m³·mol⁻¹	ChemAxon
Polarizability	17.48 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	Yes	ChemAxon

Chemical Formula

C8H16O2

IUPAC name

propyl pentanoate

InChI Identifier

InChI=1S/C8H16O2/c1-3-5-6-8(9)10-7-4-2/h3-7H2,1-2H3

InChI Key

ROJKPKOYARNFNB-UHFFFAOYSA-N

Isomeric SMILES

CCCCC(=O)OCCC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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:

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 - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	-70.7 oC
Boiling Point	Bp 167.4°	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

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0m0f-9100000000-15e702dc79f3d55c1762	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0m0f-9100000000-15e702dc79f3d55c1762	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a73-9200000000-478e1a4811bd9fc49bea	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-4900000000-732117aa64067144fc34	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000m-9200000000-6fe9137c6ba14aceaab2	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-d78d638694197351023b	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000x-6900000000-6c1d5e1465eda5c82bdd	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zgi-9600000000-d1f6aeb7b13c8735d722	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5c-9000000000-27a79abaeda65cb2aad0	JSpectraViewer

External Links

ChemSpider ID

60659

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

67328

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB40296

CRC / DFC (Dictionary of Food Compounds) ID

CTS63-D:MJP65-E

EAFUS ID

Not Available

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

rw1049881

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