Showing Compound Pentyl butanoate (FDB012448)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:11 UTC

Update date

2019-11-26 03:06:48 UTC

Primary ID

FDB012448

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl butanoate

Description

Pentyl butanoate, also known as amyl butyrate or amyl butyric acid, 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 Pentyl butanoate.

CAS Number

540-18-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Amyl butanoate	ChEBI
Amyl butyrate	ChEBI
N-Amyl butyrate	ChEBI
Amyl butanoic acid	Generator
Amyl butyric acid	Generator
N-Amyl butyric acid	Generator
Pentyl butanoic acid	Generator
1-Pentyl butyrate	HMDB
Butanoic acid, pentyl ester	HMDB
Butyric acid, pentyl ester	HMDB
FEMA 2059	HMDB
N-Amyl butyrate, 8ci	HMDB
N-Amyl N-butyrate	HMDB
N-Pentyl butanoate	HMDB
N-Pentyl butyrate	HMDB
N-Pentyl N-butyrate	HMDB
Pentyl butanoate, 9ci	HMDB
Pentyl butyrate	HMDB
N-amyl butyrate	biospider
n-Amyl butyrate, 8CI	db_source
N-amyl n-butyrate	biospider
N-pentyl butanoate	biospider
N-pentyl butyrate	biospider
N-pentyl n-butyrate	biospider
Pentyl butanoate, 9CI	db_source

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	3.32	ALOGPS
logP	2.84	ChemAxon
logS	-2.6	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	7	ChemAxon
Refractivity	45.12 m³·mol⁻¹	ChemAxon
Polarizability	19.43 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

C9H18O2

IUPAC name

pentyl butanoate

InChI Identifier

InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChI Key

CFNJLPHOBMVMNS-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(=O)CCC

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

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

butyrate ester (CHEBI:87684 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

Plant:

Theobroma cacao

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 68.31%; H 11.46%; O 20.22%	DFC
Melting Point	Mp -73.2°	DFC
Boiling Point	Bp 185°	DFC
Experimental Water Solubility	0.06 mg/mL at 20 oC	STEPHEN,H & STEPHEN,T (1963)
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	d184 0.87	DFC
Refractive Index	n20D 1.4123	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6fa919338a6659829346	Spectrum
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-9983d3bae455366d38f6	Spectrum
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-937c8363d4b8c7c59575	Spectrum
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6fa919338a6659829346	Spectrum
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-00di-9000000000-9983d3bae455366d38f6	Spectrum
GC-MS	Pentyl butanoate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-937c8363d4b8c7c59575	Spectrum
Predicted GC-MS	Pentyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dl-9000000000-f03a71b8badf2de6ff09	Spectrum
Predicted GC-MS	Pentyl butanoate, 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	splash10-0ab9-7900000000-a07a966ce3fe708e9b0e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-5b2cf24f2417113b34ac	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-3e82e7f1166f8ec2d0d8	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0aor-9700000000-6350c49e277c764cff2a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9100000000-49191276c743fb72a2cf	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014u-9000000000-83de45fae189d8de11f8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9400000000-4d66693cdb740c75bcd4	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-9000000000-f86bd3c639c9880fad5c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-90c7f8891927530e440a	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-648980b8cf460d26a8cf	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-4f6a68f6c4fc10f4466f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-ef8c0ff132ee32d62a59	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10428

ChEMBL ID

CHEMBL3183048

KEGG Compound ID

Not Available

Pubchem Compound ID

10890

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34162

CRC / DFC (Dictionary of Food Compounds) ID

DDT84-S:HGY21-J

EAFUS ID

193

Dr. Duke ID

AMYL-BUTYRATE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

GoodScent ID

SuperScent ID

Wikipedia ID

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
Ataxigenic		An agent that induces ataxia, or loss of muscle coordination. Its biological role involves disrupting motor control pathways. Therapeutically, ataxigenic agents have limited applications, but may be used in research to study motor disorders or as a potential treatment for conditions like dystonia, where intentional disruption of abnormal motor patterns is desired. Key medical uses are primarily experimental, with potential applications in neurology and movement disorder research.	DUKE
Name	48318	flavor	DUKE
Sedative	35717	An agent that calms nervous activity, reducing anxiety and inducing relaxation. Its biological role is to slow down brain function, promoting sleep and relieving stress. Therapeutically, sedatives are used to manage insomnia, anxiety disorders, and seizures, as well as to prepare patients for medical procedures.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
banana	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 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.
cherry	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.
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.
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.