Showing Compound 2-Methylpropyl propanoate (FDB012551)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:14 UTC

Update date

2019-11-26 03:07:02 UTC

Primary ID

FDB012551

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Methylpropyl propanoate

Description

2-Methylpropyl propanoate 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). 2-Methylpropyl propanoate is a sweet, banana, and bitter tasting compound. 2-Methylpropyl propanoate has been detected, but not quantified in, apples (Malus pumila). This could make 2-methylpropyl propanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Methylpropyl propanoate.

CAS Number

540-42-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
2-Methyl-1-propyl propanoate	HMDB
2-Methylpropyl propanoate	db_source
2-Methylpropyl propanoic acid	Generator
2-Methylpropyl propionate	HMDB
2-Methylpropyl propionic acid	Generator
Cyclopropyl methyl ether	HMDB
FEMA 2212	HMDB
iso-Butyl N-propionate	HMDB
Iso-butyl n-propionate	biospider
Isobutyl ester OF propanoic acid	HMDB

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	3.88 g/L	ALOGPS
logP	2.22	ALOGPS
logP	1.87	ChemAxon
logS	-1.5	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	4	ChemAxon
Refractivity	35.78 m³·mol⁻¹	ChemAxon
Polarizability	15.2 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

C7H14O2

IUPAC name

2-methylpropyl propanoate

InChI Identifier

InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3

InChI Key

FZXRXKLUIMKDEL-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OCC(C)C

Average Molecular Weight

130.1849

Monoisotopic Molecular Weight

130.099379692

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

Wax monoesters (LMFA07010567 )

Ontology

Disposition

Source:

Food

Biological location:

Biofluid and excreta:

Feces

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 137°	DFC
Charge	Not Available
Density	d04 0.89	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	1st ed, v5:826 (1950)]
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	-71.4 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-696dd19162629b887c12	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-60240572ee92c5e157f9	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-919e44e8bde570c9ba0e	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-3034700b4ba8624cd760	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-696dd19162629b887c12	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-60240572ee92c5e157f9	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-004i-9000000000-919e44e8bde570c9ba0e	Spectrum
GC-MS	2-Methylpropyl propanoate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-3034700b4ba8624cd760	Spectrum
Predicted GC-MS	2-Methylpropyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-ea8a99fa44312b7cc64c	Spectrum
Predicted GC-MS	2-Methylpropyl propanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	2-Methylpropyl propanoate, 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	splash10-0a59-9600000000-3b25b4f09cf40eed9357	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-1c165d9546552ff9f8a3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-73b39a61cc8e3c594389	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-056r-9800000000-0eec3454d95650ea6d32	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9100000000-3ded77d4692fd483785b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-632e1d45ae9563abe080	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9100000000-5d89adf9344596842edf	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ab9-9000000000-98485b6ecce02be4dbd5	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-9000000000-0c1580c18c32502e0476	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-9197744c071f933b9ea9	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-9000000000-5381516b53cf0128a96a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-8f43a64df7c0feefad6b	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10433

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

10895

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34239

CRC / DFC (Dictionary of Food Compounds) ID

DFP47-D:HHW69-A

EAFUS ID

1879

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

rw1020241

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
banana	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
bitter	Ayana Wiener, Marina Shudler, Anat Levit, Masha Y. Niv. BitterDB: a database of bitter compounds. Nucleic Acids Res 2012, 40(Database issue):D413-419. DOI:10.1093/nar/gkr755
ether	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.
green	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.
tutti frutti	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.