Hexanoic acid

Compound Structure:

Synonyms:

Hexanoic acid; Caproic acid; n-Caproic acid; n-Hexanoic acid; Capronic acid; Butylacetic acid; Pentylformic acid; Hexoic acid; 1-Hexanoic acid; n-Hexylic acid; n-Hexoic acid; Pentiformic acid; 1-Pentanecarboxylic acid; Pentanecarboxylic acid

Compound ID:

NMPC-1126

PubChem ID:

8892

Molecular Formula:

C6H12O2

Canonical SMILES:

CCCCCC(=O)O

InChIKey:

FUZZWVXGSFPDMH-UHFFFAOYSA-N

About the compound:

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	116.16 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	116.083729621 g/mol
Monoisotopic Mass	116.083729621 g/mol
Topological Polar Surface Area	37.3Å²
Heavy Atom Count	8
Formal Charge	0
Complexity	68.9
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes
Physical Description	Caproic acid appears as a white crystalline solid or colorless to light yellow solution with an unpleasant odor. Insoluble to slightly soluble in water and less dense than water. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Used to make perfumes.
Boiling Point	205.8 °C
Melting Point	-3.4 °C
Density	0.923-0.928
Solubility	miscible with alcohol, most fixed oils, ether, 1 ml in 250 ml water
Vapor Pressure	0.04 [mmHg]

Source: PubChem

Source Species:

Heliotropium indicum

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