Showing Compound Prenyl isobutyrate (FDB010137)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:58 UTC

Update date

2018-05-28 23:27:02 UTC

Primary ID

FDB010137

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Prenyl isobutyrate

Description

Prenyl isobutyrate 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). Prenyl isobutyrate is a berry, butter, and fruity tasting compound. Based on a literature review very few articles have been published on Prenyl isobutyrate.

CAS Number

76649-23-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
3-Methylbut-2-en-1-yl 2-methylpropanoic acid	Generator
3-Methylbut-2-enyl isobutyrate	HMDB
Prenyl isobutyric acid	Generator
Propanoic acid, 2-methyl-, 3-methyl-2-buten-1-yl ester	HMDB
Propanoic acid, 2-methyl-, 3-methyl-2-butenyl ester	HMDB

Showing 1 to 5 of 5 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.34 g/L	ALOGPS
logP	2.96	ALOGPS
logP	2.53	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Basic)	-7.1	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	45.73 m³·mol⁻¹	ChemAxon
Polarizability	18.58 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

C9H16O2

IUPAC name

3-methylbut-2-en-1-yl 2-methylpropanoate

InChI Identifier

InChI=1S/C9H16O2/c1-7(2)5-6-11-9(10)8(3)4/h5,8H,6H2,1-4H3

InChI Key

YSJHMPXIMIOXGU-UHFFFAOYSA-N

Isomeric SMILES

CC(C)C(=O)OCC=C(C)C

Average Molecular Weight

156.2221

Monoisotopic Molecular Weight

156.115029756

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

Not Available

Ontology

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Cellular process:

Cell signaling

Role

Industrial application:

Biological role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Prenyl isobutyrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00kf-9000000000-5e709183ee493c546e35	Spectrum
Predicted GC-MS	Prenyl isobutyrate, 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	splash10-0aor-9800000000-367aae9a1139fe60c7d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9100000000-8ec13639477cdcbc9cd3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0603-9000000000-84b293b45aa3afdbe0a9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-6900000000-bbf81a5e204dcdd7ee18	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9100000000-8b79b14d7f541ea9c02c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kr-9000000000-be6621fcec4a97563b34	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-e4cb211981804e9150f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-f0d1d76a3ff0244e0bf0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dr-9000000000-870c94464becec2e2693	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-455ac7e6cbb6b6b26845	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014l-9000000000-bafdab33b4d3558bdebf	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-bcb4ebb7f9d789d208c6	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

151464

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

173535

Pubchem Substance ID

Not Available

ChEBI ID

206353

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB32491

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3159

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

rw1049551

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

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