Showing Compound Methyl propionate (FDB001370)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:56 UTC

Update date

2019-11-26 02:56:24 UTC

Primary ID

FDB001370

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Methyl propionate

Description

Methyl propionate belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group. Methyl propionate is an apple, fresh, and fruity tasting compound. Methyl propionate has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make methyl propionate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl propionate.

CAS Number

554-12-1

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

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Synonym	Source
FEMA 2742	HMDB
Methyl ester OF propanoic acid	HMDB
Methyl ester of propanoic acid	biospider
Methyl propanoate	biospider
Methyl propionate	db_source
Methyl propionic acid	Generator
Methyl propylate	HMDB
Propanoic acid, methyl ester	HMDB
Propionic acid, methyl ester	HMDB

Showing 1 to 9 of 9 entries

Predicted Properties

Property	Value	Source
Water Solubility	131 g/L	ALOGPS
logP	0.68	ALOGPS
logP	0.62	ChemAxon
logS	0.17	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	2	ChemAxon
Refractivity	22.04 m³·mol⁻¹	ChemAxon
Polarizability	9.31 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

C4H8O2

IUPAC name

methyl propanoate

InChI Identifier

InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3

InChI Key

RJUFJBKOKNCXHH-UHFFFAOYSA-N

Isomeric SMILES

CCC(=O)OC

Average Molecular Weight

88.1051

Monoisotopic Molecular Weight

88.0524295

Classification

Description

Belongs to the class of organic compounds known as methyl esters. These are organic compounds containing a carboxyl group that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=H or organyl group and R'=methyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Methyl esters

Alternative Parents

Substituents

Methyl 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 (LMFA07010410 )

Ontology

Disposition

Source:

Biological location:

Biofluid and excreta:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 79.7°	DFC
Charge	Not Available
Density	d04 0.94	DFC
Experimental logP	0.84	CATZ,P & FRIEND,D (1989)
Experimental pKa	Not Available
Experimental Water Solubility	62.4 mg/mL at 25 oC	HINE,J & MOOKERJEE,PK (1975)
Isoelectric point	Not Available
Mass Composition	C 54.53%; H 9.15%; O 36.32%	DFC
Melting Point	-87.5 oC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-8b9eac02d4e2e295503e	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-f392ce5fb6b0153ccdfe	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-00ff6f017d731e682f2f	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-c8ee07cbb804d96a4c7d	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-a03067fbd0651bec342e	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-ce361e134e986a064bbb	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-8b9eac02d4e2e295503e	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-f392ce5fb6b0153ccdfe	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-00ff6f017d731e682f2f	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-c8ee07cbb804d96a4c7d	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-000i-9000000000-a03067fbd0651bec342e	Spectrum
GC-MS	Methyl propionate, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-ce361e134e986a064bbb	Spectrum
Predicted GC-MS	Methyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-9000000000-9cad71d37131a379dde7	Spectrum
Predicted GC-MS	Methyl propionate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Methyl propionate, 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	splash10-0a4r-9000000000-2d5c983f96f986aa813a	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-9000000000-5ddf45eaa347f7fb3ef4	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9000000000-a3715899a7ad70b49049	2016-08-02	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-9a1aaf4443f74d25ebc2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052r-9000000000-a1556a87c383b2722551	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-ef256c654c926c87c07a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-4b3590a18d40d4d58a01	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-2e2afb2e78cbdcf508ec	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fu-9000000000-7c96a1ccf8b1f100a46d	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4r-9000000000-cb83164dfdc182d1909e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-007eff31518523bde93e	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ffdefd8580e102dba783	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

10653

ChEMBL ID

CHEMBL3183973

KEGG Compound ID

Not Available

Pubchem Compound ID

11124

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30062

CRC / DFC (Dictionary of Food Compounds) ID

DFP47-D:BZT15-A

EAFUS ID

2482

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

rw1003661

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
apple	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fresh	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.
harsh	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rum	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
strawberry	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.