Showing Compound Isopropyl 2-methylpropanoate (FDB017472)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:07 UTC

Update date

2019-11-26 03:14:55 UTC

Primary ID

FDB017472

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Isopropyl 2-methylpropanoate

Description

Isopropyl 2-methylpropanoate 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). Isopropyl 2-methylpropanoate is a sweet, citrus, and fruity tasting compound. Isopropyl 2-methylpropanoate has been detected, but not quantified in, pineapples (Ananas comosus). This could make isopropyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isopropyl 2-methylpropanoate.

CAS Number

617-50-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Isopropyl 2-methylpropanoic acid	Generator
1-Methylethyl 2-methylpropanoate	HMDB
FEMA 2937	HMDB
iso-C3H7C(O)OCH(CH3)2	HMDB
Isobutyric acid isopropyl ester	HMDB
Isobutyric acid, isopropyl ester	HMDB
Isopropyl isobutanoate	HMDB
Isopropyl isobutyrate	HMDB
Propanoic acid, 2-methyl-, 1-methylethyl ester	HMDB
Propan-2-yl 2-methylpropanoic acid	Generator
Isopropyl 2-methylpropanoate	db_source
Isopropyl isobutyrate [UN2406] [Flammable liquid]	biospider

Predicted Properties

Property	Value	Source
Water Solubility	5.99 g/L	ALOGPS
logP	2.16	ALOGPS
logP	1.94	ChemAxon
logS	-1.3	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	3	ChemAxon
Refractivity	35.78 m³·mol⁻¹	ChemAxon
Polarizability	15.04 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

propan-2-yl 2-methylpropanoate

InChI Identifier

InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

InChI Key

WVRPFQGZHKZCEB-UHFFFAOYSA-N

Isomeric SMILES

CC(C)OC(=O)C(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

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	Not Available
Boiling Point	Bp 121°	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	d 0.85	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-96a144d3d14f8c35a508	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a4676182040cc3a8e9d5	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0076-9000000000-2fb4fb658bb2f0112cf0	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-911d66bc383c533aefa3	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-00dr-9000000000-fc7b39baeea595e07c10	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5c39f457ab2fbfc2aa2a	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-96a144d3d14f8c35a508	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-a4676182040cc3a8e9d5	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0076-9000000000-2fb4fb658bb2f0112cf0	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-911d66bc383c533aefa3	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-00dr-9000000000-fc7b39baeea595e07c10	Spectrum
GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-5c39f457ab2fbfc2aa2a	Spectrum
Predicted GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0006-9000000000-4360b63e611c233ebc93	Spectrum
Predicted GC-MS	Isopropyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Isopropyl 2-methylpropanoate, 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	splash10-001i-8900000000-5810eafd0c2d87cd2195	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-9100000000-ce87ba765f3b77ef8f14	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-006x-9000000000-a3d523dbab6fcc6b3327	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-4361f02c46fd814ba42a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-7900000000-fa496596a506f82a45bc	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-a7fbfbeb4aca8837308a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-19aaf8afa39dd0daf8d8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-0266e46c85bdfaf40014	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-9f6e917b14b35013f948	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-052r-9100000000-ca61662aa868e7e53f3c	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4r-9200000000-7e397d55c6474c53378b	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-3853504edb2fd8d0350f	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

11547

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12044

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38227

CRC / DFC (Dictionary of Food Compounds) ID

CVK55-C:KYB92-X

EAFUS ID

1921

Dr. Duke ID

ISOPROPYL-ISOBUTYRATE

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

rw1034041

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