Hexanoic acid

Base Information

• Chemical Name: Hexanoic acid
• CAS No.: 142-62-1
• Deprecated CAS: 53896-26-7,8040-17-3,51109-46-7
• Molecular Formula: C6H12O2
• Molecular Weight: 116.16
• Hs Code.: 2915900090
• European Community (EC) Number: 205-550-7
• ICSC Number: 1167
• NSC Number: 8266
• UN Number: 2829
• UNII: 1F8SN134MX
• DSSTox Substance ID: DTXSID7021607
• Nikkaji Number: J2.546A
• Wikipedia: Caproic_acid
• Wikidata: Q422597
• NCI Thesaurus Code: C68330
• Metabolomics Workbench ID: 28
• ChEMBL ID: CHEMBL14184
• Mol file: 142-62-1.mol

Synonyms:Bi(OHex)3;bismuth(III)hexanoate;calcium hexanoate;calcium N-hexanoate;caproate;caproic acid;caproic acid sodium salt;capronic Acid;hexanoate;hexanoic acid;hexanoic acid, barium salt;hexanoic acid, calcium salt;hexanoic acid, copper (2+) salt;hexanoic acid, manganese (2+) salt;hexanoic acid, nickel (2+) salt;hexanoic acid, potassium salt;hexanoic acid, rhodium (2+) salt;hexanoic acid, sodium salt;hexanoic acid, sodium salt (1:1);hexanoic acid, sodium salt, 1-(11)C-labeled;n-caproic acid;sodium caproate;sodium capronate;sodium hexanoate

Chemical Property of Hexanoic acid

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.158mmHg at 25°C
• Melting Point: -4 °C
• Refractive Index: n20/D 1.4161(lit.)
• Boiling Point: 204.6 °C at 760 mmHg
• Flash Point: 90.3 °C
• PSA: 37.30000
• Density: 0.95 g/cm³
• LogP: 1.65130
• Water Solubility.: 1.1 g/100 mL (20℃)
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 116.083729621
• Heavy Atom Count: 8
• Complexity: 68.9
• Transport DOT Label: Corrosive

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C:Corrosive
• Statements: R21:; R34:
• Safety Statements: S25:; S36/37/39:; S45:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CCCCCC(=O)O
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Use Description: Caproic acid, also known as hexanoic acid, is a versatile compound with several applications across various fields. In the food and flavor industry, it serves as a flavoring agent, providing a characteristic buttery or dairy-like taste and aroma, making it valuable in the production of artificial butter and cheese flavorings. In the pharmaceutical sector, it can be used as an intermediate in the synthesis of various drugs and as a component in topical creams and ointments. Additionally, in the chemical industry, it plays a role in the production of esters, plasticizers, and lubricants, contributing to the formulation of diverse chemical products. Its adaptability as a flavoring agent, pharmaceutical intermediate, and chemical precursor underscores its significance in enhancing the taste of food products, aiding drug development, and supporting chemical processes in different fields.

Technology Process of Hexanoic acid

There total 545 articles about Hexanoic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

p-nitrophenyl hexanoate (956-75-2) → 4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + hexanoic acid (142-62-1)

Guidance literature:

With cetyltrimethylammonium bromide; bovine serum albumin; In water; at 25 ℃;

DOI:10.1246/cl.1982.663

Reference yield:

α-Cyclodextrin-n-Capronsaeure-Komplex (124214-87-5) → hexanoic acid (142-62-1) + alpha cyclodextrin (10016-20-3)

Guidance literature:

With phosphate buffer; In water-d2; at 25 ℃; Equilibrium constant; Thermodynamic data; standard molar enthalpy Δ_rH⁰, standard molar Gibbs energy Δ_rG⁰, standard molar entropy Δ_rS⁰;

DOI:10.1021/jp962715n

Reference yield:

sorbic Acid (110-44-1,91751-55-2) → (E)-3-hexenoic acid (1577-18-0) + (E)-2-Hexenoic acid (13419-69-7) + (Z)-3-hexenoic acid (1775-43-5) + hexanoic acid (142-62-1)

Guidance literature:

With hydrogen; C₉H₁₄ClO₄PRu; In n-heptane; water; at 80 ℃; for 15h; under 37503 Torr; Rate constant; Product distribution; selective two-phase-hydrogenation with various catalysts;

DOI:10.1016/S0022-328X(98)00874-2

upstream raw materials:

1-bromo-butane

sodium diethylmalonate

tetrachloromethane

sorbic Acid

Downstream raw materials:

1-morpholin-4-yl-hexan-1-one

n-hexanoic anhydride

1-Hexanoylamino-naphthalin

Hexanoyl chloride

Refernces

• 1、 Kuwajima,I. et al.. "-". . p. 4181 - 4182. Retrieved 1977.
• 2、 Bailey,Turek. "-". . p. 317. Retrieved 1956.
• 3、 Jiang, Jia-Wei,Tu, Cheng-Chieh,Chen, Chao-Huang,Lin, Yu-Chuan. "Highly Selective Silica-supported Copper Catalysts Derived from Copper Phyllosilicates in the Hydrogenation of Adipic Acid to 1,6-hexanediol". . p. 5449 - 5458. Retrieved 2018.
• 4、 Figiel, Pawel J.,Kopylovich, Maximilian N.,Lasri, Jamal,Da Silva, M. Fatima C. Guedes,Da Silva, Joao J. R. Frausto,Pombeiro, Armando J. L.. "Solvent-free microwave-assisted peroxidative oxidation of secondary alcohols to the corresponding ketones catalyzed by copper(ii) 2,4-alkoxy-1,3,5-triazapentadienato complexes". . p. 2766 - 2768. Retrieved 2010.
• 5、 Sigrist, Isabelle A.,Manzardo, Giuseppe G. G.,Amado, Renato. "Aroma compounds formed from 3-methyl-2,4-nonanedione under photooxidative conditions". . p. 3426 - 3428. Retrieved 2003.
• 6、 Pink, Christopher J.,Wong, Hau-To,Ferreira, Frederico C.,Livingston, Andrew G.. "Organic solvent nanofiltration and adsorbents; A hybrid approach to achieve ultra low palladium contamination of post coupling reaction products". . p. 589 - 595. Retrieved 2008.
• 7、 Linderman, Russell J.,Chen, Kangyi. "A Direct Conversion of (α-Hydroxyalkyl)silanes to Carboxylic Acids". . p. 6767 - 6770. Retrieved 1992.
• 8、 Scholz. "-". . p. 1471. Retrieved 1979.
• 9、 K?nst, Paul,Merkens, Hedda,Kara, Selin,Kochius, Svenja,Vogel, Andreas,Zuhse, Ralf,Holtmann, Dirk,Arends, Isabel W. C. E.,Hollmann, Frank. "Enantioselective oxidation of aldehydes catalyzed by alcohol dehydrogenase". . p. 9914 - 9917. Retrieved 2012.
• 10、 Lacombe, Patrick,Castagner, Bastien,Gareau, Yves,Ruel, Rejean. "Reduction of olefins on solid support using diimide". . p. 6785 - 6786. Retrieved 1998.