Showing Compound Pentyl propanoate (FDB008287)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2015-07-20 22:20:35 UTC

Primary ID

FDB008287

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl propanoate

Description

Pentyl propanoate, also known as amyl propionate, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Pentyl propanoate is a sweet, apricot, and fruity tasting compound. Based on a literature review very few articles have been published on Pentyl propanoate.

CAS Number

624-54-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Amyl propionate	ChEBI
N-Pentyl propionate	ChEBI
Propionic acid pentyl ester	ChEBI
Amyl propionic acid	Generator
N-Pentyl propionic acid	Generator
Propionate pentyl ester	Generator
Pentyl propanoic acid	Generator
Amyl propanoate	HMDB
N-Amyl N-propionate	HMDB
N-Amyl propionate	HMDB
N-Pentyl propanoate	HMDB
Pentyl propanate	HMDB
Pentyl propionate	HMDB
Propanoic acid, pentyl ester	HMDB
Propionic acid, pentyl ester	HMDB
Propionic acid, pentyl ester (6ci,7ci,8ci)	HMDB
N-amyl n-propionate	biospider
N-amyl propionate	biospider
N-pentyl propanoate	biospider
N-pentyl propionate	biospider
Pentyl propanoate	db_source
Propionic acid, pentyl ester (6CI,7CI,8CI)	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.39	ChemAxon
logS	-2.2	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	17.51 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C8H16O2

IUPAC name

pentyl propanoate

InChI Identifier

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

InChI Key

TWSRVQVEYJNFKQ-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(=O)CC

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

Classification

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

propanoate ester (CHEBI:87373 )

Ontology

Biofluid and excreta:

Feces

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Fp -73.1°	DFC
Boiling Point	Bp 168.7°	DFC
Experimental Water Solubility	0.81 mg/mL at 25 oC	HINE,J & MOOKERJEE,PK (1975)
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	d154 0.88	DFC
Refractive Index	n15D 1.4096	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-11533b789e166ead320a	Spectrum
GC-MS	Pentyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a6u-9000000000-11533b789e166ead320a	Spectrum
Predicted GC-MS	Pentyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-9000000000-973891def00843d4c559	Spectrum
Predicted GC-MS	Pentyl propanoate, 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	splash10-0002-7900000000-13cae92eb43bd687585c	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9100000000-9354d1e7ac50a39e0d72	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-f4226acb3745f07048dd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052f-9700000000-eb49720900161892f8be	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9100000000-fbf9ad7fe8829a206120	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-ac25c9574b41c3e99411	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0079-9000000000-bb4d99f3ddf8032f197f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-997bb3d13b7f8f8248d2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-9000000000-1eba7c78ff20c3952da4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0596-9000000000-a9d9faa5eb947b8ccf75	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0596-9000000000-654c729d4c2a4d4f1765	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-bc263b0274aeb5473226	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11716

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12217

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31638

CRC / DFC (Dictionary of Food Compounds) ID

DFP47-D:DFP51-A

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

rw1039001

SuperScent ID

Not Available

Wikipedia ID

Pentyl_propanoate

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
sweet	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.
apricot	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.