Showing Compound Isopropyl 2-methylbutanoate (FDB018749)

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

FDB018749

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl 2-methylbutanoate

Description

Isopropyl 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 small amount of articles have been published on Isopropyl 2-methylbutanoate.

CAS Number

66576-71-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isopropyl 2-methylbutanoic acid	Generator
1-Methylethyl 2-methylbutanoate	HMDB
2-Propyl 2-methylbutanoate	HMDB
Butanoic acid, 2-methyl-, 1-methylethyl ester	HMDB
FEMA 3699	HMDB
Isopropyl 2-methyibutyrate	HMDB
Isopropyl 2-methylbutyrate	HMDB
2-propyl 2-methylbutanoate	biospider
Isopropyl 2-methyIbutyrate	biospider
Isopropyl 2-methylbutanoate	db_source

Predicted Properties

Property	Value	Source
Water Solubility	2.39 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.38	ChemAxon
logS	-1.8	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	40.38 m³·mol⁻¹	ChemAxon
Polarizability	16.87 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

propan-2-yl 2-methylbutanoate

InChI Identifier

InChI=1S/C8H16O2/c1-5-7(4)8(9)10-6(2)3/h6-7H,5H2,1-4H3

InChI Key

DIRDKDDFAMNBNY-UHFFFAOYSA-N

Isomeric SMILES

CCC(C)C(=O)OC(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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Animal

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 66.63%; H 11.18%; O 22.19%	DFC
Melting Point	Not Available
Boiling Point	Bp100 81-83°	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	d20 0.8496	DFC
Refractive Index	n20D 1.3970	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-7ab9569d04b425087b93	Spectrum
GC-MS	Isopropyl 2-methylbutanoate, non-derivatized, GC-MS Spectrum	splash10-052f-9100000000-7ab9569d04b425087b93	Spectrum
Predicted GC-MS	Isopropyl 2-methylbutanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-054o-9000000000-a2768ce67dd9d4dd3b17	Spectrum
Predicted GC-MS	Isopropyl 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	splash10-0002-4900000000-b703935b10ea0da9ecc7	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0k9i-9300000000-862103247cf3c5f9ddca	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aor-9000000000-9669293f979251e7a280	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-2900000000-d37627d330b34995bb1a	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-8900000000-0630be15ea554ad1ba3e	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-908a380ec89d8c932d89	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-5900000000-92424576465de6b5598e	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9100000000-4ae35753f6f4b37232d7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-148a6fc9dc706fe5d5fa	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-3900000000-88d9b19effc5dd281c44	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4l-9100000000-a6c036774f327dbbaaa6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1edeacf0419032600dfe	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

455530

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

522214

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB39217

CRC / DFC (Dictionary of Food Compounds) ID

DCL63-Q:LMO20-S

EAFUS ID

1925

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

rw1037481

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