3D Mol Similar

Hexanoic acid

: Iupac Name：hexanoic acid; CAS No.: 142-62-1; Molecular Weight：116.16; Modify Date.: 2022-10-30 07:28; Introduction: Hexanoic acid (also known as Caproci acid, general formula: C5H11COOH) belongs to a kind of saturated medium-chain fatty acid derived from hexane with an unpleasant odor. It is a colorless oily liquid naturally existing in various plant and animal fats and oils. One of its major applications is for the manufacturing of its esters for being artificial flavors. It is also important for the manufacturing of hexyl derivatives such as hexylphenols. Hexanoic acid belongs to medium chain triglycerides (MCT) that are widely used as a nutrition supplement that added to foods, drugs and cosmetics. View more+

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1. Names and Identifiers

: 1.1 Name; Hexanoic acid; 1.2 Synonyms; CAPROIC ACID (HEXANOIC ACID) N-CAPROIC ACID N-HEXANOIC ACID PENTANE-1-CARBOXYLIC ACID PENTYLFORMIC ACID RARECHEM AL BO 0183

1.3 CAS No.: 142-62-1

1.4 CID: 8892

1.5 EINECS(EC#): 205-550-7; 271-676-4

1.6 Molecular Formula: C6H12O2 (isomer)

1.7 Inchi: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

1.8 InChIkey: FUZZWVXGSFPDMH-UHFFFAOYSA-N

1.9 Canonical Smiles: CCCCCC(=O)O

1.10 Isomers Smiles: CCCCCC(=O)O

2. Properties

2.1 Density: 0.92

2.1 Melting point: -3℃

2.1 Boiling point: 202-203℃

2.1 Refractive index: 1.415-1.418

2.1 Flash Point: 104℃

2.2 Precise Quality: 116.08400

2.2 PSA: 37.30000

2.2 logP: 1.65130

2.2 Solubility: water: slightly soluble1.082g/100g(lit.)

2.3 VaporDensity: 4 (vs air)

2.4 Appearance: colourless liquid

2.5 Storage: Ambient temperatures.

2.6 Chemical Properties: Hexanoic acid has an unpleasant odor reminiscent of copra oil andit exhibits an acrid taste. Hexanoic acid may be prepared by fractionation of the volatile fatty acids of coconut oil.

2.7 Color/Form: Oily liquid

2.8 Odor Threshold: 0.0006ppm

2.9 PH: 4 (1g/l, H2O, 20℃)

2.10 pKa: 4.85(at 25℃)

2.11 Water Solubility: 1.1 g/100 mL (20 oC)

2.12 Spectral Properties: Index of refraction: 1.4170 at 20 C/D
IR: 308 (Sadtler Research Laboratories Prism Collection)
NMR: 37 (Sadtler Research Laboratories Spectral Collection)
MASS: 1911 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)

2.13 Stability: Stable. Incompatible with bases, reducing agents and oxidizing agents. Flammable.

3. Use and Manufacturing

3.1 Definition: ChEBI: A C6, straight-chain saturated fatty acid.

3.2 General Description: 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.

3.3 Purification Methods: Dry the acid with MgSO4 and fractionally distil it from CaSO4. [Beilstein 2 IV 917.] Hexanoic acid Preparation Products And Raw materials Raw materials

3.4 Usage: CAPROIC ACID is oily, colorless or slightly yellow, and liquid at room temperature. Odor is that of Limburger cheese. Soluble in alcohol and ether; slightly soluble in water. 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.

4. Safety and Handling

4.1 Symbol: GHS05;

4.1 Hazard Codes: C

4.1 Signal Word: DANGER

4.1 Risk Statements: R21;R34

4.1 Safety Statements: S25;S36/37/39;S45

4.1 Exposure Standards and Regulations: Hexanoic acid is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.

4.2 Packing Group: III

4.2 Octanol/Water Partition Coefficient: log Kow = 1.92

4.3 Fire Hazard: Special Hazards of Combustion Products: Irritating vapor may be generated.

4.4 Other Preventative Measures: If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary. Use water spray to knock-down vapors. Neutralize spilled material with crushed limestone, soda ash, or lime.
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contact with the material anticipated, wear full protective clothing.

4.5 Hazard Class: 8

4.5 Hazard Declaration: H290; H314

4.5 Cleanup Methods: Collect leaking liquid in sealable containers. Wash away spilled liquid with plenty of water. Do NOT wash away into sewer.

4.6 DisposalMethods: SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
The following wastewater treatment technology has been investigated for caproic acid: Concentration process: Activated carbon.
The following wastewater treatment technology has been investigated for caproic acid: Concentration process: Resin adsorption.

4.7 DOT Emergency Guidelines: /GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Health: TOXIC; inhalation, ingestion, or skin contact with material may cause severe injury or death. Contact with molten substance may cause severe burns to skin and eyes. Avoid any skin contact. Effects of contact or inhalation may be delayed. Fire may produce irritating, corrosive and/or toxic gases. Runoff from fire control or dilution water may be corrosive and/or toxic and cause pollution.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire or Explosion: Combustible material: may burn but does not ignite readily. When heated, vapors may form explosive mixtures with air: indoors, outdoors, and sewers explosion hazards. Those substances designated with a "P" may polymerize explosively when heated or involved in a fire. Contact with metals may evolve flammable hydrogen gas. Containers may explode when heated. Runoff may pollute waterways. Substance may be transported in a molten form.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Public Safety: CALL Emergency Response Telephone Number ... . As an immediate precautionary measure, isolate spill or leak area in all directions for at least 50 meters (150 feet) for liquids and at least 25 meters (75 feet) for solids. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate enclosed areas.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Wear chemical protective clothing that is specifically recommended by the manufacturer. It may provide little or no thermal protection. Structural firefighters' protective clothing provides limited protection in fire situations ONLY; it is not effective in spill situations where direct contact with the substance is possible.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Evacuation: ... Fire: If tank, rail car or tank truck is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Fire: Small fires: Dry chemical, CO2 or water spray. Large fires: Dry chemical, CO2, alcohol-resistant foam or water spray. Move containers from fire area if you can do it without risk. Dike fire control water for later disposal; do not scatter the material. Fire involving tanks or car/trailer loads: Fight fire from maximum distance or use unmanned hose holders or monitor nozzles. Do not get water inside containers. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks engulfed in fire.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ Spill or Leak: ELIMINATE all ignition sources (no smoking, flares, sparks or flames in immediate area). Do not touch damaged containers or spilled material unless wearing appropriate protective clothing. Stop leak if you can do it without risk. Prevent entry into waterways, sewers, basements or confined areas. Absorb or cover with dry earth, sand or other non-combustible material and transfer to containers. DO NOT GET WATER INSIDE CONTAINERS.
/GUIDE 153: SUBSTANCES - TOXIC AND/OR CORROSIVE (COMBUSTIBLE)/ First Aid: Move victim to fresh air. Call 911 or emergency medical service. Give artificial respiration if victim is not breathing. Do not use mouth-to-mouth method if victim ingested or inhaled the substance; give artificial respiration with the aid of a pocket mask equipped with a one-way valve or other proper respiratory medical device. Administer oxygen if breathing is difficult. Remove and isolate contaminated clothing and shoes. In case of contact with substance, immediately flush skin or eyes with running water for at least 20 minutes. For minor skin contact, avoid spreading material on unaffected skin. Keep victim warm and quiet. Effects of exposure (inhalation, ingestion or skin contact) to substance may be delayed. Ensure that medical personnel are aware of the material(s) involved and take precautions to protect themselves.; View all

4.8 RIDADR: UN 2829

4.8 Fire Fighting Procedures: To fight fire use, CO2, dry chemical, fog, mist.
If material on fire or involved in fire: Use water in flooding quantities as fog. Solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Use "alcohol" foam, carbon dioxide or dry chemical. Use water spray to knock-down vapors.

4.9 Caution Statement: P280-P303 + P361 + P353-P304 + P340 + P310-P305 + P351 + P338

4.9 Formulations/Preparations: Hexacid 698 is a trade name.

4.10 WGK Germany: 1

4.10 RTECS: MO5250000

4.10 Reactivities and Incompatibilities: ... Can react with oxidizing materials.

4.11 Report: Reported in EPA TSCA Inventory.

4.12 Safety: Hazard Codes:?C,?Xi
Risk Statements: 34-21?
R34:Causes burns.?
R21:Harmful in contact with skin.
Safety Statements: 26-36/37/39-45-25?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)?
S25:Avoid contact with eyes.
RIDADR: UN 2829 8/PG 3
WGK Germany: 1
RTECS: MO5250000
F: 13
Hazard Note: Irritant
HazardClass: 8
PackingGroup: III
Moderately toxic by ingestion, skin contact, intraperitoneal, and subcutaneous routes. Mutation data reported. A corrosive material. A skin and severe eye irritant. Combustible when exposed to heat or flame; can react with oxidizing materials. To fight fire, use CO₂, dry chemical, fog, mist. When heated to decomposition it emits acrid smoke and fumes.; View all

4.13 Specification: ?Hexanoic acid (CAS NO.142-62-1) is also named as 1-Hexanoic acid ; 1-Pentanecarboxylic acid ; 4-02-00-00917 (Beilstein Handbook Reference) ; AI3-07701 ; BRN 0773837 ; Butylacetic acid ; CCRIS 1347 ; Caproic acid ; Capronic acid ; Hexanoic acid (natural) ; Hexoic acid ; Kyselina kapronova ; Kyselina kapronova [Czech] ; NSC 8266 ; Pentanecarboxylic acid ; Pentiformic acid ; Pentylformic acid ; UNII-1F8SN134MX ; n-Caproic acid ; n-Hexanoic acid ; n-Hexoic acid ; n-Hexylic acid .?Hexanoic acid (CAS NO.142-62-1) is colourless liquid with an unpleasant odor. Contact may severely irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation and skin absorption. Hexanoic acid is a carboxylic acid. Carboxylic acids donate hydrogen ions if a base is present to accept them. They react in this way with all bases, both organic (for example, the amines) and inorganic. Their reactions with bases, called "neutralizations", are accompanied by the evolution of substantial amounts of heat. Neutralization between an acid and a base produces water plus a salt. Carboxylic acids with six or fewer carbon atoms are freely or moderately soluble in water; those with more than six carbons are slightly soluble in water. Soluble carboxylic acid dissociate to an extent in water to yield hydrogen ions. The pH of solutions of carboxylic acids is therefore less than 7.0. Flammable and/or toxic gases and heat are generated by the reaction of carboxylic acids with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides. Their reaction with carbonates and bicarbonates generates a harmless gas (carbon dioxide) but still heat. Like other organic compounds, carboxylic acids can be oxidized by strong oxidizing agents and reduced by strong reducing agents. These reactions generate heat. A wide variety of products is possible. Like other acids, carboxylic acids may initiate polymerization reactions; like other acids, they often catalyze (increase the rate of) chemical reactions. It is harmful if swallowed, inhaled, or absorbed through skin. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea and vomiting.; View all

4.14 Toxicity

1.	???	skn-rbt 10?mg/24H open MLD	???	AMIHBC ?? AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.
2.	???	skn-rbt 465?mg open MLD	???	UCDS** ?? Union Carbide Data Sheet. (Industrial Medicine and Toxicology Dept., Union Carbide Corp., 270 Park Ave., New York, NY 10017) 11/2 ,1971.
3.	???	eye-rbt 695?μg SEV	???	AJOPAA ?? American Journal of Ophthalmology. 29 (1946),1363.
4.	???	oms-nml:oth 10?mmol/L	???	CHROAU ?? Chromosoma. 40 (1973),1.
5.	???	cyt-nml:oth 10?mmol/L	???	CHROAU ?? Chromosoma. 40 (1973),1.
6.	???	orl-rat LD50:3000?mg/kg	???	JIHTAB ?? Journal of Industrial Hygiene and Toxicology. 26 (1944),269.
7.	???	orl-mus LD50:5?g/kg	???	85GMAT ?? Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.:?Centre of International Projects, GKNT,1982,32.
8.	???	ihl-mus LC50:4100?mg/m³/2H	???	85GMAT ?? Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure Izmerov, N.F., et al.,Moscow, USSR.:?Centre of International Projects, GKNT,1982,32.
9.	???	ipr-mus LD50:3180?mg/kg	???	JPPMAB ?? Journal of Pharmacy and Pharmacology. 21 (1969),85.
10.	?&n

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5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1C

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H314 Causes severe skin burns and eye damage
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection.
Response	P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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6. NMR Spectrum

13C NMR : in CDCl3

13C NMR : Predict

1H NMR : 400 MHz in CDCl3

1H NMR : Predict

Predict 1H proton NMR

IR : CCl4 solution

IR : liquid film

Mass

Mass spectrum (electron ionization)

7. Synthesis Route

142-62-1Total: 155 Synthesis Route

66-25-1 70 Suppliers

142-62-1 174 Suppliers

Literatures:
Skarzynska, Anna; Siczek, Milosz; Sobczak, Jaroslaw M. European Journal of Inorganic Chemistry, 2012 , # 20 p. 3331 - 3341
Yield: ~99%

66-25-1 70 Suppliers

638-49-3 12 Suppliers

142-62-1 174 Suppliers

Literatures:
Journal of the American Chemical Society, , vol. 132, # 27 p. 9236 - 9239
Yield: ~86%

60-33-3 218 Suppliers

141-82-2 171 Suppliers

142-62-1 174 Suppliers

Literatures:
JAOCS, Journal of the American Oil Chemists' Society, , vol. 90, # 1 p. 133 - 140
Yield: ~60%

View all

8. Precursor and Product

precursor:

628-73-9

110-44-1

534-59-8

628-02-4

592-76-7

628-71-7

78-18-2

956-75-2

60-33-3

66-25-1

112-58-3

50-70-4

110-43-0

111-67-1

108-94-1

111-71-7

111-27-3

927-49-1

View all

product :

615-96-3

372-80-5

2051-49-2

628-02-4

355-38-4

112-85-6

112-86-7

66-25-1

136-77-6

540-07-8

942-92-7

693-23-2

5340-34-1

927-49-1

628-73-9

616-06-8

626-82-4

616-05-7

624-06-6

589-98-0

112-13-0

544-63-8

110-94-1

506-24-1

142-61-0

View all

9. Other Information

9.0 Usage: Hexanoic acid is used to prepare esters by reacting with alcohols, which finds application in artificial flavors. It is also involved in the production of hexylphenols, hexanoates and caproates. Further, it is used as non-viral gene carrier as well as to protect tomato plants from Botrytis cinerea.

10. Computational chemical data

Molecular Weight: 116.16g/mol
Molecular Formula: C₆H₁₂O₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 116.083729621
Monoisotopic Mass: 116.083729621
Complexity: 68.9
Rotatable Bond Count: 4
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 37.3
Heavy Atom Count: 8
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGISAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

11. Question & Answer

Hexanoic acid and copper/brass - toxicity? Sep 05 2021
We have a sensor made of brass through which we are flowing organic solvent vapours mixed with air, typically hexane and various alcohols. After a year or so the interior is covered in a greenish-bla..

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