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
• 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