Showing Compound Pentyl acetate (FDB018599)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:49 UTC

Update date

2019-11-26 03:16:23 UTC

Primary ID

FDB018599

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Pentyl acetate

Description

Pentyl acetate, also known as amyl acetic ester or amyl acetic acid, 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 acetate is a banana, ethereal, and fruity tasting compound. Pentyl acetate has been detected, but not quantified in, several different foods, such as sweet bays (Laurus nobilis), sweet cherries (Prunus avium), evergreen blackberries (Rubus laciniatus), papayas (Carica papaya), and asian pears (Pyrus pyrifolia). This could make pentyl acetate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Pentyl acetate.

CAS Number

628-63-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1-Acetoxypentane	HMDB
1-Pentanol acetate	HMDB
1-Pentanol, acetate	HMDB
1-Pentyl acetate	HMDB
Acetate pentyl ester	Generator
Acetic acid N-amyl ester	HMDB
Acetic acid n-amyl ester	biospider
Acetic acid, amyl ester	HMDB
Acetic acid, N-pentyl ester	HMDB
Acetic acid, n-pentyl ester	biospider

Showing 1 to 10 of 24 entries

Predicted Properties

Property	Value	Source
Water Solubility	1.73 g/L	ALOGPS
logP	2.46	ALOGPS
logP	1.69	ChemAxon
logS	-1.9	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	5	ChemAxon
Refractivity	35.89 m³·mol⁻¹	ChemAxon
Polarizability	15.5 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

C7H14O2

IUPAC name

pentyl acetate

InChI Identifier

InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3

InChI Key

PGMYKACGEOXYJE-UHFFFAOYSA-N

Isomeric SMILES

CCCCCOC(C)=O

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

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

acetate ester (CHEBI:87362 )
Wax monoesters (LMFA07010176 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant:

Theobroma cacao

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 149.2°	DFC
Charge	Not Available
Density	d00 0.9	DFC
Experimental logP	2.30	ABRAHAM,MH ET AL. (1994)
Experimental pKa	Not Available
Experimental Water Solubility	1.7 mg/mL at 20 oC	RIDDICK,JA et al. (1986)
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	Fp -70.8°	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 acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-1513f6542ad1bd83dd26	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b1bec14ac5b42f1bc36d	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9c8240a3cfc31061e3ff	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-42397482ec3633be2aa4	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-001i-0900000000-7332378ce6e8295f39f4	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0089-5900000000-194750abe998f03be2a6	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cdadbdf8f1d5ef30794f	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-1513f6542ad1bd83dd26	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-b1bec14ac5b42f1bc36d	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-9c8240a3cfc31061e3ff	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-42397482ec3633be2aa4	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-001i-0900000000-7332378ce6e8295f39f4	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0089-5900000000-194750abe998f03be2a6	Spectrum
GC-MS	Pentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-cdadbdf8f1d5ef30794f	Spectrum
Predicted GC-MS	Pentyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-0f302ff9668f9709eb7c	Spectrum
Predicted GC-MS	Pentyl acetate, 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	splash10-001i-5900000000-8f702ed23d342b2293ee	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-f7a2e9c2eee341a4dd98	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-c5473b3cff8665c1db9a	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-7900000000-8c2ab0aa5b033efd28a9	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-79b2113079632b7536ed	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-0e5ce181b052e82ddb46	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-9916a2aa2b110c77642b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-523ee42a6523ac01def5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-c253178cc48426fd5cde	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9200000000-0f111c66c694908a3879	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-9e2bab7e30574fd7ec65	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11843

ChEMBL ID

CHEMBL47769

KEGG Compound ID

Not Available

Pubchem Compound ID

12348

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39095

CRC / DFC (Dictionary of Food Compounds) ID

DDT84-S:LLT33-Q

EAFUS ID

Not Available

Dr. Duke ID

PENTYL-ACETATE|AMYL-ACETATE

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

rw1040001

SuperScent ID

12348

Wikipedia ID

Pentyl_acetate

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
banana	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.
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.