Showing Compound Propyl 2-methylpropanoate (FDB015067)

Record Information

Version

1.0

Creation date

2010-04-08 22:11:38 UTC

Update date

2018-05-29 01:16:47 UTC

Primary ID

FDB015067

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propyl 2-methylpropanoate

Description

Propyl 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). Propyl 2-methylpropanoate is a sweet, berry, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Propyl 2-methylpropanoate.

CAS Number

644-49-5

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
FEMA 2936	HMDB
Isobutyric acid N-propyl ester	HMDB
Isobutyric acid n-propyl ester	biospider
Isobutyric acid, propyl ester	HMDB
N-Propyl 2-methylpropanoate	HMDB
n-Propyl 2-methylpropanoate	biospider
N-Propyl-2-methylpropanoate	HMDB
n-Propyl-2-methylpropanoate	biospider
Propanoic acid, 2-methyl-, propyl ester	HMDB
Propyl 2-methylpropanoate	db_source

Showing 1 to 10 of 13 entries

Predicted Properties

Property	Value	Source
Water Solubility	4.34 g/L	ALOGPS
logP	2.24	ALOGPS
logP	2.05	ChemAxon
logS	-1.5	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	35.89 m³·mol⁻¹	ChemAxon
Polarizability	15.28 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

propyl 2-methylpropanoate

InChI Identifier

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

InChI Key

AZFUASHXSOTBNU-UHFFFAOYSA-N

Isomeric SMILES

CCCOC(=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

Source:

Food

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp752 134°	DFC
Charge	Not Available
Density	d20 0.86	DFC
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 64.58%; H 10.84%; O 24.58%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-769fd7405d012dac89a1	Spectrum
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0079-9000000000-94d85cc5a1a1c10ddb3d	Spectrum
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-360dc434f089103e8062	Spectrum
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-769fd7405d012dac89a1	Spectrum
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0079-9000000000-94d85cc5a1a1c10ddb3d	Spectrum
GC-MS	Propyl 2-methylpropanoate, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-360dc434f089103e8062	Spectrum
Predicted GC-MS	Propyl 2-methylpropanoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-006x-9000000000-6e829f7f3310f223bb07	Spectrum
Predicted GC-MS	Propyl 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-6900000000-8a696981c939395fc567	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9100000000-b47a8994c98e04b298f3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-3ec086c876512495bf46	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-4900000000-721161805c333e326c6d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9200000000-9792528ddbb105bd413b	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-9000000000-8ccd1e2ef9bb22fbeddf	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a6r-9500000000-f21a18b392c1061420ad	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0550-9300000000-49d3d8e8957230f7792e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-9000000000-a62960415f7d5435d6b7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-3c8a6e6d9bebe59aa747	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006x-9000000000-53b63df515af5184c47f	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-a71e420a8b5d4bc09245	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

12051

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

12571

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB36209

CRC / DFC (Dictionary of Food Compounds) ID

CVK55-C:JYB41-W

EAFUS ID

3224

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

rw1034031

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
berry	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.
melon	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ripe	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.
tropical	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.