Octanoic acid

Compound Structure:

Synonyms:

Octanoic acid; Caprylic acid; n-Octanoic acid; Octylic acid; n-Caprylic acid; Octoic acid; n-Octylic acid; n-Octoic acid; 1-Heptanecarboxylic acid; Enantic acid; Octic acid; C-8 acid; Caprylsaeure; Kaprylsaeure; Acido octanoico; Acide octanoique

Compound ID:

NMPC-1354

PubChem ID:

379

Molecular Formula:

C8H16O2

Canonical SMILES:

CCCCCCCC(=O)O

InChIKey:

WWZKQHOCKIZLMA-UHFFFAOYSA-N

About the compound:

GHS Hazard Statements

• H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

• H412: Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

First Aid

• For eye exposure, remove contact lenses, flush with water or saline for 20-30 minutes, and transport to a hospital immediately, even without symptoms.

• If the skin is affected, flood with water, remove contaminated clothing, wash with soap, and seek medical help, regardless of symptoms.

• If inhaled, leave the area, breathe fresh air, use respiratory protection, and seek medical assistance for symptoms like wheezing.

• If swallowed, do not induce vomiting due to the risk of further damage and aspiration. Give water if conscious, seek medical advice, and transport to a hospital, avoiding oral intake if convulsing or unconscious (NTP, 1992).

National Toxicology Program, Institute of Environmental Health Sciences, National Institutes of Health (NTP). 1992. National Toxicology Program Chemical Repository Database. Research Triangle Park, North Carolina.

Properties:

Chemical and Physical Properties

Property Name	Property Value
Molecular Weight	144.21 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	144.115029749 g/mol
Monoisotopic Mass	144.115029749 g/mol
Topological Polar Surface Area	37.3Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	89.3
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	Octanoic acid appears as a colorless to light yellow liquid with a mild odor. Burns, but may be difficult to ignite. Corrosive to metals and tissue.
Boiling Point	239°C
Melting Point	16.3°C
Density	0.91
Solubility	Very slightly sol in water (0.068 g/100 g at 20 °C); freely sol in alcohol, chloroform, ether, carbon disulfide, petroleum ether, glacial acetic acid
Vapor Pressure	0.00371 [mmHg]

Source: PubChem

Source Species:

Artocarpus altilis.
Gmelina arborea
Nicotiana tabacum

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