Hexanoic acid

• CAS: 142-62-1
• Catalog Number: ACM142621
• Category: Fatty Acids and Ester Homologs
• Molecular Weight: 116.16g/mol
• Molecular Formula: C6H12O2
• Description: Caproic acid is derived from the crude fermentation of butyric acid; or by fractional distillation of natural fatty acids. Used in various flavorings; manufacture of rubber chemicals; varnish dryers; resins; pharmaceuticals.
• Synonyms: Caproic acid
• IUPAC Name: hexanoic acid
• Canonical SMILES: CCCCCC(=O)O
• InChI: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)
• InChI Key: FUZZWVXGSFPDMH-UHFFFAOYSA-N
• Boiling Point: 396 to 397 °F at 760 mm Hg (NTP, 1992);205.2 °C;205.8 °C;205 °C
• Melting Point: -3°C
• Flash Point: 104°C
• Density: 0.92
• Solubility: 5 to 10 mg/mL at 72° F (NTP, 1992);0.09 M;10.3 mg/mL at 25 °C;In water, 1.03X10+4 mg/L at 25 °C;Readily sol in ethanol, ether.;10.3 mg/mL;Solubility in water, g/100ml at 20 °C: 1.1;miscible with alcohol, most fixed oils, ether, 1 ml in 250 ml water
• Appearance: Colorless liquid
• Application: Hexanoic acid, a colorless, oily liquid with a distinctive fatty and cheesy odor, serves a variety of important roles in industrial and agricultural applications. Its primary purpose is in the production of esters used for artificial flavors, achieved by its reaction with alcohols. Beyond flavoring, hexanoic acid is instrumental in creating hexyl derivatives like hexylphenols, and hexanoates, which have diverse uses. Additionally, it is utilized as a non-viral gene carrier, offering potential benefits in scientific research and medicine. In agriculture, hexanoic acid helps protect tomato plants against the harmful effects of Botrytis cinerea, a common plant pathogen. As a medium-chain fatty acid, it is also incorporated into nutritional supplements, enhancing food, drug, and cosmetic formulations.
• Storage: Room temperature
• Assay: 0.99
• Autoignition Temperature: 716 °F (NTP, 1992);716 °F (380 °C);380 °C
• CNo Chain: C6:0
• Color/Form: Oily liquid
• Complexity: 68.9
• Compound Derivative: Acid
• Covalently-Bonded Unit Count: 1
• Decomposition: When heated to decomposition it emits acrid smoke and fumes.
• EC Number: 205-550-7;274-509-3
• Exact Mass: 116.08373g/mol
• Fatty Acid: Hexanoic; (Caproic)
• Formal Charge: 0
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Heavy Atom Count: 8
• ICSC Number: 1167
• LogP: 1.92 (LogP);1.92;log Kow = 1.92;1.92;1.88
• Monoisotopic Mass: 116.08373g/mol
• NSC Number: 8266
• Odor: Characteristic goat-like odor
• Other Experimental: Heat of formation: -584.0 KJ/mol; Specific heat 2.33 J/g;Viscosity: 0.031 poise at 20 °C;Henry's Law constant = 7.58X10-7 atm cu m/mol at 25 °C;Hydroxyl radical reaction rate constant = 5.5X10-12 cu cm/molec-sec at 25 °C (est)
• Packaging: 25 kg/DRUMS
• pKa: pKa1 4.8 (25 °)
• Refractive Index: 1.415-1.418
• Rotatable Bond Count: 4
• RTECS Number: MO5250000
• Stability: Stable. Incompatible with bases, reducing agents and oxidizing agents. Flammable.
• UNII: 1F8SN134MX
• UN Number: 2829;2829;2829;2829
• Vapor Density: 4.01 (NTP, 1992) (Relative to Air);4.01 (Air = 1);Relative vapor density (air = 1): 4.0
• Vapor Pressure: 0.2 mm Hg at 68 °F ; 1 mm Hg at 158° F; 20 mm Hg at 233.2° F (NTP, 1992);0.04 mmHg;0.0435 mm at 25 °C (est);Vapor pressure, Pa at 20 °C: 27
• Viscosity: 3.23 mPa.s at 20 °C
• XLogP3: 1.9