ChemFOnt: Showing chemical card for Caproate (6:0) (CFc000042298)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:44 UTC

Chemfont ID

CFc000042298

Molecule Identification

Common Name

Caproate (6:0)

Definition

Caproate (6:0) belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Hexanoic acid	ChEBI
1-Pentanecarboxylic acid	ChEBI
6:0	ChEBI
Butylacetic acid	ChEBI
C6:0	ChEBI
Capronic acid	ChEBI
CH3-[CH2]4-COOH	ChEBI
Hexanoate	ChEBI
Hexoic acid	ChEBI
Hexylic acid	ChEBI
N-Caproic acid	ChEBI
N-Hexanoic acid	ChEBI
N-Hexoic acid	ChEBI
N-Hexylic acid	ChEBI
Pentanecarboxylic acid	ChEBI
Pentiformic acid	ChEBI
Pentylformic acid	ChEBI
1-Hexanoate	Generator
1-Pentanecarboxylate	Generator
Butylacetate	Generator
Capronate	Generator
Hexanoic acid	Generator
Hexoate	Generator
Hexylate	Generator
N-Caproate	Generator
N-Hexanoate	Generator
N-Hexoate	Generator
N-Hexylate	Generator
Pentanecarboxylate	Generator
Pentiformate	Generator
Pentylformate	Generator
Caproate	Generator
Hexanoic acid, calcium salt	MeSH, HMDB
Hexanoic acid, sodium salt, 1-(11)C-labeled	MeSH, HMDB
Hexanoic acid, nickel (2+) salt	MeSH, HMDB
Hexanoic acid, sodium salt	MeSH, HMDB
Bismuth(III)hexanoate	MeSH, HMDB
Hexanoic acid, copper (2+) salt	MeSH, HMDB
Hexanoic acid, manganese (2+) salt	MeSH, HMDB
Bi(ohex)3	MeSH, HMDB
Hexanoic acid, barium salt	MeSH, HMDB
Hexanoic acid, potassium salt	MeSH, HMDB
Hexanoic acid, rhodium (2+) salt	MeSH, HMDB
FA(6:0)	HMDB
Calcium N-hexanoate	MeSH, HMDB
Hexanoic acid, sodium salt (1:1)	MeSH, HMDB
Sodium capronate	MeSH, HMDB
Calcium hexanoate	MeSH, HMDB
Caproic acid sodium salt	MeSH, HMDB
Sodium caproate	MeSH, HMDB
Sodium hexanoate	MeSH, HMDB

Chemical Formula

C₆H₁₂O₂

Average Molecular Weight

116.1583

Monoisotopic Molecular Weight

116.083729628

IUPAC Name

hexanoic acid

Traditional Name

hexanoic acid

CAS Registry Number

151-33-7

SMILES

CCCCCC(O)=O

InChI Identifier

InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

InChI Key

FUZZWVXGSFPDMH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
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

medium-chain fatty acid (CHEBI:30776 )
straight-chain saturated fatty acid (CHEBI:30776 )
Straight chain fatty acids (C01585 )
Saturated fatty acids (C01585 )
Straight chain fatty acids (LMFA01010006 )

Functional Ontology

Not Available

Feces (PMID: 27275383)

Source

Endogenous

Endogenous (HMDB: HMDB0061883)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	9.72 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.81	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	5.09	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	4	ChemAxon
Refractivity	31.07 m³·mol⁻¹	ChemAxon
Polarizability	13.27 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