Showing Compound Butyl 2-methylbutanoate (FDB018748)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:54 UTC

Update date

2025-11-19 02:14:26 UTC

Primary ID

FDB018748

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Butyl 2-methylbutanoate

Description

Butyl 2-methylbutanoate 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 Butyl 2-methylbutanoate.

CAS Number

15706-73-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Butyl 2-methylbutanoic acid	Generator
alpha-Butyl 2-methylbutylate	HMDB
Butanoic acid, 2-methyl-, butyl ester	HMDB
Butyl 2-methylbutyrate	HMDB
BUTYL-2-methylbutyrATE	HMDB
Butyric acid, 2-methyl-, butyl ester	HMDB
FEMA 3393	HMDB
N-Butyl 2-methyl butyrate	HMDB
N-Butyl 2-methylbutyrate	HMDB
N-Butyl-2-methylbutyrate	HMDB
Butyl 2-methyl-butanoic acid	Generator
Butyl 2-methylbutanoate	db_source
BUTYL-2-METHYLBUTYRATE	biospider
n-Butyl 2-methyl butyrate	biospider
n-butyl 2-methylbutyrate	biospider
n-Butyl-2-methylbutyrate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	3.4	ALOGPS
logP	2.93	ChemAxon
logS	-2.4	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	6	ChemAxon
Refractivity	45.09 m³·mol⁻¹	ChemAxon
Polarizability	19.23 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

butyl 2-methylbutanoate

InChI Identifier

InChI=1S/C9H18O2/c1-4-6-7-11-9(10)8(3)5-2/h8H,4-7H2,1-3H3

InChI Key

OTKQNSSMCDLVQV-UHFFFAOYSA-N

Isomeric SMILES

CCCCOC(=O)C(C)CC

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

Wax monoesters (LMFA07010507 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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:

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	Not Available
Boiling Point	Boiling Pt : 179 oC
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	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Butyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9100000000-bfda478a0239c2a9e67c	Spectrum
GC-MS	Butyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9100000000-bfda478a0239c2a9e67c	Spectrum
Predicted GC-MS	Butyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4r-9100000000-111244533db47281dffc	Spectrum
Predicted GC-MS	Butyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Butyl 2-methylbutanoate, 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	splash10-0a4i-6900000000-f75dc87b2eb5ab79d4e8	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9200000000-8f2a80b06d3d23536075	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-c75629eeca951388a3ee	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-2900000000-310c3afd41353c000e2b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-7900000000-2a8bccafc298d3f45857	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-bddee99583b503b864df	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9200000000-4fea9b295fca4a489793	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-66d8bc8b23c87d83c9b0	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ba4d2605a36730a2ae09	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pba-5900000000-75d66d01060844afa2e1	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0k92-9800000000-068cd3520e1589468c2e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-9200000000-ca1775f2d9dae3ee28d4	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

55692

ChEMBL ID

CHEMBL3186269

KEGG Compound ID

Not Available

Pubchem Compound ID

61812

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39216

CRC / DFC (Dictionary of Food Compounds) ID

DCL63-Q:LMO19-Y

EAFUS ID

423

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

15706-73-7

GoodScent ID

rw1007621

SuperScent ID

61812

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
fruit	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
cocoa	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.
chocolate	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
green	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.