Showing Compound 2-Methylbutyl 2-methylbutanoate (FDB018750)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:54 UTC

Update date

2019-11-26 03:16:37 UTC

Primary ID

FDB018750

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylbutyl 2-methylbutanoate

Description

2-Methylbutyl 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 2-Methylbutyl 2-methylbutanoate.

CAS Number

2445-78-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
2-Methylbutyl 2-methylbutanoic acid	Generator
2-Methyl buthyl 2-methyl butanoate	HMDB
2-Methylbutanoic acid 2-methyl butyl ester	HMDB
2-Methylbutanoic acid, 2-methylbutyl ester	HMDB
2-Methylbutyl 2-methylbutyrate	HMDB
Butanoic acid, 2-methyl-, 2-methylbutyl ester	HMDB
Butyric acid, 2-methyl-, 2-methylbutyl ester	HMDB
DL-2-Methylbutyric acid 2-methylbutyl ester	HMDB
FEMA 3359	HMDB
2-methylbutanoic acid 2-methyl butyl ester	biospider
2-methylbutanoic Acid, 2-methylbutyl Ester	biospider
2-Methylbutyl 2-methylbutanoate	db_source
dl-2-Methylbutyric acid 2-methylbutyl ester	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.48 g/L	ALOGPS
logP	3.56	ALOGPS
logP	3.3	ChemAxon
logS	-2.6	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	6	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	20.95 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H20O2

IUPAC name

2-methylbutyl 2-methylbutanoate

InChI Identifier

InChI=1S/C10H20O2/c1-5-8(3)7-12-10(11)9(4)6-2/h8-9H,5-7H2,1-4H3

InChI Key

PVYFCGRBIREQLL-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)COC(=O)C(C)CC

Average Molecular Weight

172.2646

Monoisotopic Molecular Weight

172.146329884

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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

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 69.72%; H 11.70%; O 18.58%	DFC
Melting Point	Not Available
Boiling Point	Not Available
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	2-Methylbutyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	Spectrum
GC-MS	2-Methylbutyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-0abl-9000000000-82e9fdbb043817d4c2eb	Spectrum
Predicted GC-MS	2-Methylbutyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a70-9100000000-c4a5f8a57659dd81fa7b	Spectrum
Predicted GC-MS	2-Methylbutyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methylbutyl 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	splash10-00di-9600000000-a37c6344b727105c7427	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9100000000-38516894924c50ddab90	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-3ee60a0a4cfe02c6957e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-7ab21a2802e909ea30d6	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uk9-5900000000-8dda8c0e7e1ae199a980	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9200000000-57906c65b388b58d42fc	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fk9-0900000000-2a60bd524a6027873ada	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-6900000000-8808ef8e62927fdddd98	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9100000000-b75dc4b32fdac599e76f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fki-9200000000-1ec0742864e9a5b56210	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052r-9000000000-07f167d6cddc7d10a6ea	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-f87446f4bbdecdb64fc2	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

16213

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

17129

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39218

CRC / DFC (Dictionary of Food Compounds) ID

DCL63-Q:LMO21-T

EAFUS ID

2283

Dr. Duke ID

2-METHYL-BUTYL-2-METHYL-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

rw1020361

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