ChemFOnt: Showing chemical card for N-Valerianic acid (CFc000333287)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:13 UTC

Chemfont ID

CFc000333287

Molecule Identification

Common Name

N-Valerianic acid

Definition

N-valeric acid, also known as pentanoic acid or N-pentanoate, is a member of the class of compounds known as straight chain fatty acids. Straight chain fatty acids are fatty acids with a straight aliphatic chain. Thus, N-valeric acid is considered to be a fatty acid lipid molecule. N-valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). N-valeric acid is an acidic, animal, and putrid tasting compound and can be found in a number of food items such as pepper (c. frutescens), tea, avocado, and fats and oils, which makes N-valeric acid a potential biomarker for the consumption of these food products. N-valeric acid can be found primarily in blood, feces, saliva, and urine, as well as throughout most human tissues. N-valeric acid exists in all eukaryotes, ranging from yeast to humans. Valeric acid, or pentanoic acid, is a straight-chain alkyl carboxylic acid with the chemical formula CH 3(CH 2) 3COOH. Like other low-molecular-weight carboxylic acids, it has a very unpleasant odor. It is found naturally in the perennial flowering plant valerian (Valeriana officinalis), from which it gets its name. Its primary use is in the synthesis of its esters. Volatile esters of valeric acid tend to have pleasant odors and are used in perfumes and cosmetics. Ethyl valerate and pentyl valerate are used as food additives because of their fruity flavors .

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Butanecarboxylic acid	ChEBI
CH3-[CH2]3-COOH	ChEBI
N-BuCOOH	ChEBI
N-Pentanoate	ChEBI
N-Pentanoic acid	ChEBI
N-Valeric acid	ChEBI
Pentanoate	ChEBI
Pentanoic acid	ChEBI
Pentoic acid	ChEBI
Propylacetic acid	ChEBI
Valerate	ChEBI
Valerianic acid	ChEBI
Valeriansaeure	ChEBI
Valeric acid, normal	ChEBI
1-Butanecarboxylate	Generator
N-Valerate	Generator
Pentoate	Generator
Propylacetate	Generator
Valerianate	Generator
Valerate, normal	Generator
1-Pentanoate	HMDB
1-Pentanoic acid	HMDB
Butanecarboxylate	HMDB
Butanecarboxylic acid	HMDB
Kyselina valerova	HMDB
N-C4H9COOH	HMDB
Valeriansaure	HMDB
Valeric acid normal	HMDB
N-Pentanoic acid, ammonium salt	HMDB
N-Pentanoic acid, potassium salt	HMDB
N-Pentanoic acid, sodium salt	HMDB
N-Pentanoic acid, zinc salt	HMDB
N-Pentanoic acid, maganese (+2) salt	HMDB
N-Pentanoic acid, 11C-labeled	HMDB
Lithium pentanoate	HMDB
N-Pentanoic acid, 11C-labeled sodium salt	HMDB
Valeric acid	KEGG

Chemical Formula

C₅H₁₀O₂

Average Molecular Weight

102.1317

Monoisotopic Molecular Weight

102.068079564

IUPAC Name

pentanoic acid

Traditional Name

N-valeric acid

CAS Registry Number

109-52-4

SMILES

CCCCC(O)=O

InChI Identifier

InChI=1S/C5H10O2/c1-2-3-4-5(6)7/h2-4H2,1H3,(H,6,7)

InChI Key

NQPDZGIKBAWPEJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

straight-chain saturated fatty acid (CHEBI:17418 )
short-chain fatty acid (CHEBI:17418 )
Straight chain fatty acids (C00803 )
Saturated fatty acids (C00803 )
Straight chain fatty acids (LMFA01010005 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0000892)

Food

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Pineapple (FooDB: FOOD00012)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	40.3 g/L	ALOGPS
logP	1.34	ALOGPS
logP	1.37	ChemAxon
logS	-0.4	ALOGPS
pKa (Strongest Acidic)	5.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	26.47 m³·mol⁻¹	ChemAxon
Polarizability	11.23 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