Showing Compound Isopentyl acetate (FDB008132)

Record Information

Version

1.0

Creation date

2010-04-08 22:07:56 UTC

Update date

2020-09-17 15:36:00 UTC

Primary ID

FDB008132

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopentyl acetate

Description

1-Butanol-3-methyl acetate, isoamyl acetate or isopentyl acetate, 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). Isoamyl acetate is the ester formed from isoamyl alcohol and acetic acid. It is a colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents. Isoamyl acetate has a strong odor (similar to Juicy Fruit or a pear drop) which is also described as similar to both banana and pear. Banana oil is a term that is applied either to pure isoamyl acetate or to flavorings that are mixtures of isoamyl acetate, amyl acetate, nitrocellulose and other flavors. Pear oil commonly refers to a solution of isoamyl acetate in ethanol that is used as an artificial flavor. Isoamyl acetate is used in banana flavouring. Isoamyl acetate is found naturally in the banana plant. In addition to its role as a flavoring or aroma agent in foods and perfumes, isoamyl acetate is released by a honey bee's sting where it serves as a pheromone to attract other bees and provoke them to sting ( PMID: 13870346).

CAS Number

123-92-2

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
1-Butanol, 3-methyl-, 1-acetate	HMDB
1-Butanol, 3-methyl-, acetate	HMDB
3-Methyl butyl ester acetic acid	HMDB
3-Methyl-1-butanol acetate	ChEBI
3-Methyl-1-butanol acetic acid	Generator
3-Methyl-1-butanol, acetate	HMDB
3-Methyl-1-butanyl acetate	HMDB
3-Methyl-1-butyl acetate	ChEBI
3-Methyl-1-butyl acetic acid	Generator
3-Methyl-but-1-yl acetate	ChEBI

Showing 1 to 10 of 53 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.06 g/L	ALOGPS
logP	2.36	ALOGPS
logP	1.53	ChemAxon
logS	-1.8	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	4	ChemAxon
Refractivity	35.84 m³·mol⁻¹	ChemAxon
Polarizability	15.18 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

3-methylbutyl acetate

InChI Identifier

InChI=1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3

InChI Key

MLFHJEHSLIIPHL-UHFFFAOYSA-N

Isomeric SMILES

CC(C)CCOC(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:31725 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Environmental:

Tobacco smoke

Biological:

Plant

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Environmental role:

Air pollutant

Industrial application:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 142°	DFC
Charge	Not Available
Density	d154 0.88	DFC
Experimental logP	2.25	DAYLIGHT (2003)
Experimental pKa	Not Available
Experimental Water Solubility	2 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	-78.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0006-9000000000-07a7afc7d858b6cfbcbd	2014-09-20	View Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-b39e66ca9f24f516c159	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-25e59405f21ad74bf82d	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-712ec54497a1b720e6f4	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-8c50c23b8716d739a931	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6eb9d62df8623ee92ac6	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-001i-0900000000-21654613d581d7671bbc	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fe72c0ec89d09374d63a	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-00kf-9000000000-b39e66ca9f24f516c159	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-25e59405f21ad74bf82d	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-712ec54497a1b720e6f4	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-006x-9000000000-8c50c23b8716d739a931	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-00dl-9000000000-6eb9d62df8623ee92ac6	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-001i-0900000000-21654613d581d7671bbc	Spectrum
GC-MS	Isopentyl acetate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-fe72c0ec89d09374d63a	Spectrum
Predicted GC-MS	Isopentyl acetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-5cec3842741b72d2888b	Spectrum
Predicted GC-MS	Isopentyl 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-5900000000-38618594a20a626349f2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-ed5c80c34661648c5359	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0abc-9000000000-8371bc765eaa9253dd3e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-7900000000-d2baceb7d855f1c63083	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9200000000-a0d1c48d52d2bcc8e9e7	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-cfa80356b0c95bba654b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dl-9000000000-94d22b8671a4b150f4da	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-8fdf0cfc29d75b55c993	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-1a376d8c519c26546110	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9000000000-313bea5d0d6a31ec5965	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-57efb85ba2c5a7c82d4c	2021-09-23	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 15.09 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

31725

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31528

CRC / DFC (Dictionary of Food Compounds) ID

DCL40-H:DCL41-I

EAFUS ID

1823

Dr. Duke ID

3-METHYL-BUTYL-ACETATE|ISOAMYL-ACETATE

BIGG ID

Not Available

KNApSAcK ID

C00035116

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

123-92-2

GoodScent ID

rw1006711

SuperScent ID

Not Available

Wikipedia ID

Isopentyl_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

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Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

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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 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
fruity	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
solvent	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.