AFCDB: Propanoic acid (FDB008285)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:00 UTC

Update date

2019-08-01 18:42:01 UTC

Primary ID

FDB008285

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Propanoic acid

Description

Propionic acid, also known as acide propanoique or propionate, belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH. Propionic acid is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Propionic acid exists in all living species, ranging from bacteria to humans. Propionic acid is a pungent, rancid, and soy tasting compound. Propionic acid has been detected, but not quantified in, several different foods, such as teffs, wild carrots, sweet basils, chives, and horseradish tree. This could make propionic acid a potential biomarker for the consumption of these foods. Propionic acid is a potentially toxic compound.

CAS Number

79-09-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Not Available

Chemical Formula

C3H6O2

IUPAC name

InChI Identifier

InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)

InChI Key

XBDQKXXYIPTUBI-UHFFFAOYSA-N

Isomeric SMILES

CCC(O)=O

Average Molecular Weight

74.0785

Monoisotopic Molecular Weight

74.036779436

Classification

Description

Belongs to the class of organic compounds known as carboxylic acids. Carboxylic acids are compounds containing a carboxylic acid group with the formula -C(=O)OH.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acids

Direct Parent

Carboxylic acids

Alternative Parents

Substituents

Monocarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

saturated fatty acid (CHEBI:30768 )
short-chain fatty acid (CHEBI:30768 )
Straight chain fatty acids (C00163 )
Saturated fatty acids (C00163 )
Straight chain fatty acids (LMFA01010003 )

Ontology

No ontology term

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 48.64%; H 8.16%; O 43.20%	DFC
Melting Point	Mp -21.5°	DFC
Boiling Point	Bp10 39.7°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	US EPA (1981)
Experimental logP	0.33	HANSCH,C ET AL. (1995)
Experimental pKa	4.88
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	d1515 1	DFC
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Not Available

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

30768

Phenol-Explorer ID

Not Available

DrugBank ID

DB03766

HMDB ID

HMDB00237

CRC / DFC (Dictionary of Food Compounds) ID

EAFUS ID

Dr. Duke ID

BIGG ID

KNApSAcK ID

Not Available

HET ID

PPI

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

79-09-4

GoodScent ID

rw1001661

SuperScent ID

Not Available

Wikipedia ID

Propionic acid

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

Descriptor	ID	Definition	Reference
flavor	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
fungicide	24127	A substance used to destroy fungal pests.	DUKE
irritant			DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE
rubefacient			DUKE

Enzymes

Name	Gene Name	UniProt ID
Acetyl-coenzyme A synthetase, cytoplasmic	ACSS2	Q9NR19
Acetyl-coenzyme A synthetase 2-like, mitochondrial	ACSS1	Q9NUB1

Pathways

Name	SMPDB Link	KEGG Link
Propanoate Metabolism	SMP00016	map00640

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
pungent	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rancid	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
soy	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
acidic	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
cheesy	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
vinegar	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Propanoic acid (FDB008285)

Structure for FDB008285 (Propanoic acid)