Showing Compound 2-Methylpropyl butanoate (FDB012447)

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

FDB012447

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl butanoate

Description

2-Methylpropyl butanoate, also known as butyric acid, isobutyl ester or isobutyl butanoate, 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 2-Methylpropyl butanoate.

CAS Number

539-90-2

Structure

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

Synonyms

Synonym	Source
2-Methyl-1-propyl butyrate	ChEBI
2-Methylpropyl butyrate	ChEBI
Butanoic acid, 2-methylpropyl ester	ChEBI
Butanoic acid, isobutyl ester	ChEBI
Butanoic acid, methyl propyl ester	ChEBI
Butyric acid, isobutyl ester	ChEBI
Isobutyl butanoate	ChEBI
Isobutyl N-butyrate	ChEBI
2-Methyl-1-propyl butyric acid	Generator
2-Methylpropyl butyric acid	Generator
Butanoate, 2-methylpropyl ester	Generator
Butanoate, isobutyl ester	Generator
Butanoate, methyl propyl ester	Generator
Butyrate, isobutyl ester	Generator
Isobutyl butanoic acid	Generator
Isobutyl N-butyric acid	Generator
2-Methylpropyl butanoic acid	Generator
FEMA 2187	HMDB
Isobutyl butyrate	HMDB
Isobutyl ester OF butanoic acid	HMDB
Isobutyl-N-butyrate	HMDB
N-Butyric acid isobutyl ester	HMDB
2-Methylpropyl butanoate	db_source
Isobutyl ester of butanoic acid	biospider
Isobutyl n-butyrate	biospider
Isobutyl-n-butyrate	biospider
N-butyric acid isobutyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	1.72 g/L	ALOGPS
logP	2.65	ALOGPS
logP	2.31	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	40.38 m³·mol⁻¹	ChemAxon
Polarizability	17.06 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

2-methylpropyl butanoate

InChI Identifier

InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3

InChI Key

RGFNRWTWDWVHDD-UHFFFAOYSA-N

Isomeric SMILES

CCCC(=O)OCC(C)C

Average Molecular Weight

144.2114

Monoisotopic Molecular Weight

144.115029756

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:87683 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

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:

Biological role:

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	Not Available
Boiling Point	Bp 157-158°	DFC
Experimental Water Solubility	Not Available
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	d204 0.86	DFC
Refractive Index	n20D 1.4045 (1.4030)	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9000000000-8ca43e86a485b4a1debf	Spectrum
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9000000000-caf15cc81f8fd2a7531f	Spectrum
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fr-9000000000-89a8fa52be9941be8e10	Spectrum
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9000000000-8ca43e86a485b4a1debf	Spectrum
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fu-9000000000-caf15cc81f8fd2a7531f	Spectrum
GC-MS	2-Methylpropyl butanoate, non-derivatized, GC-MS Spectrum	splash10-05fr-9000000000-89a8fa52be9941be8e10	Spectrum
Predicted GC-MS	2-Methylpropyl butanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0596-9000000000-90bafdff80f05fa2d929	Spectrum
Predicted GC-MS	2-Methylpropyl 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	splash10-052b-9600000000-704be4ab2fbc7786d081	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-d6ac55edd63a3c7e3840	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-7a53998366f3c0bb5126	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00kf-9800000000-ec011f1d1a1b1f8c0a31	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014u-9100000000-39699396fa1e041b3b24	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kf-9000000000-540d4752e7b44a702690	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-9000000000-8f5d90fcaef5ee242eed	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-8e7720f9b2ec0ec223c0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-e76a05675133caebfa74	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-fe1a1b96af64753dc1b3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014u-9100000000-b908ec6cc4138f94c8e7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-9000000000-d1633ce20917ac544b2d	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10423

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10885

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34161

CRC / DFC (Dictionary of Food Compounds) ID

CVJ89-K:HGY20-I

EAFUS ID

1862

Dr. Duke ID

ISOBUTYL-BUTYRATE|2-METHYLPROPYL-BUTYRATE

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

rw1012391

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

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