Isobutyric acid

Base Information

• Chemical Name: Isobutyric acid
• CAS No.: 79-31-2
• Molecular Formula: C4H8O2
• Molecular Weight: 88.1063
• Hs Code.: 29156000
• European Community (EC) Number: 201-195-7
• ICSC Number: 0903
• NSC Number: 62780
• UN Number: 2529
• UNII: 8LL210O1U0
• DSSTox Substance ID: DTXSID4021636
• Nikkaji Number: J3.840G
• Wikipedia: Isobutyric_acid
• Wikidata: Q415062
• Metabolomics Workbench ID: 141
• ChEMBL ID: CHEMBL108778
• Mol file: 79-31-2.mol

Synonyms:2-methpropanoic acid;ammonium isobutyrate;isobutyric acid;isobutyric acid, ammonium salt;isobutyric acid, calcium salt;isobutyric acid, hemiammoniate;isobutyric acid, nickel salt;isobutyric acid, potassium salt;isobutyric acid, sodium salt;isobutyric acid, sodium salt, 11C-labeled;isobutyric acid, sodium salt, 14C-labeled;sodium isobutyrate

Chemical Property of Isobutyric acid

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 1.5 mm Hg ( 20 °C)
• Melting Point: -47 °C
• Refractive Index: n20/D 1.393(lit.)
• Boiling Point: 155.2 °C at 760 mmHg
• PKA: 4.84(at 20℃)
• Flash Point: 58.2 °C
• PSA: 37.30000
• Density: 0.983 g/cm³
• LogP: 0.72700
• Storage Temp.: room temp
• Solubility.: 618g/l
• Water Solubility.: 210 g/L (20 ºC)
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 88.052429494
• Heavy Atom Count: 6
• Complexity: 56.6
• Transport DOT Label: Flammable Liquid Corrosive

Purity/Quality:

99% ^*data from raw suppliers

Isobutyric acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xn
• Statements: 21/22
• Safety Statements: 23-36/37/39-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Organic Acids
• Canonical SMILES: CC(C)C(=O)O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is corrosive to the eyes, skin and respiratory tract. Corrosive on ingestion.
• Physical properties: Isobutyric Acid is a flavoring agent that is a colorless liquid with a strong, penetrating odor, resembling butter. it is miscible in alcohol, propylene glycol, glycerin, mineral oil, and most fixed oils and soluble in water. it is obtained by chemical synthesis. it is also termed isopropylformic acid.
• Uses: Isobutyric acid is used to prepare esters for flavors and perfumes. It is also used as a disinfecting agent, preservative and tanning agent. It finds applications in textile, varnish and the leather industry. Further, it is used as a lactation stimulant in dairy cattle. In addition to this, it is used in the preparation of tetramethylsuccinic acid and diisopropyl ketone.

Technology Process of Isobutyric acid

There total 499 articles about Isobutyric 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:

C36H60O30*C4H8O2 → isobutyric Acid (79-31-2) + alpha cyclodextrin (10016-20-3)

Guidance literature:

With phosphate buffer; In water-d2; at 25 ℃; Equilibrium constant; Thermodynamic data; standard molar enthalpy Δ_rH⁰;

DOI:10.1021/jp962715n

Reference yield:

D-sorbitol (50-70-4) → tetrahydrofuran (109-99-9,24979-97-3,77392-70-2) + TETRAHYDROPYRANE (142-68-7) + 2-methyltetrahydrofuran (96-47-9) + 2,5-dimethyltetrahydrofuran (1003-38-9) + methanol (67-56-1) + propan-1-ol (71-23-8) + 2-Methylcyclopentanone (1120-72-5) + 3-methyl-cyclopentanone (1757-42-2,6195-92-2) + propylene glycol (57-55-6,63625-56-9) + ethanol (64-17-5) + n-hexan-3-ol (623-37-0) + 2-methylpentan-1-ol (105-30-6) + (S)-Ethyl lactate (687-47-8) + pentan-1-ol (71-41-0) + vinyl formate (692-45-5) + n-hexan-2-one (591-78-6) + n-hexan-3-one (589-38-8) + Isopropyl acetate (108-21-4) + 3-Hydroxy-2-pentanone (3142-66-3,113919-08-7) + acetic acid (64-19-7,77671-22-8) + propionaldehyde (123-38-6) + 2-Pentanone (107-87-9) + propionic acid (802294-64-0,79-09-4) + 1-Hydroxy-2-butanone (5077-67-8) + 2,5-hexanedione (110-13-4) + isopropyl alcohol (67-63-0,8013-70-5) + acetone (67-64-1) + glycerol (56-81-5,25618-55-7,64333-26-2,8013-25-0) + pentan-3-one (96-22-0) + isobutyric Acid (79-31-2) + butanone (78-93-3) + iso-butanol (78-92-2,15892-23-6) + hexanoic acid (142-62-1) + Isosorbide (652-67-5) + butyric acid (107-92-6) + 2.3-butanediol (513-85-9) + hexan-1-ol (111-27-3) + valeric acid (109-52-4)

Guidance literature:

platinum on carbon; In water; for 3h; Direct aqueous phase reforming;

Reference yield:

2-methylenesuccinic acid (97-65-4,25119-64-6) → 3-methyltetrahydrofuran (13423-15-9) + dihydro-4-methyl-2(3H)-furanone (64190-48-3,65284-00-6,70470-05-2,1679-49-8) + 2-methyl-1,4-butandiol (2938-98-9) + isobutyric Acid (79-31-2) + 3-methyltetrahydro-2-furanone (1679-47-6) + butyric acid (107-92-6)

Guidance literature:

With hydrogen; In water; at 200 ℃; for 20h; under 30003 Torr; Autoclave;

DOI:10.1016/j.catcom.2014.12.017

upstream raw materials:

propan-1-ol

formic acid

tetrachloromethane

benzalhydrazone of hydrazinoisobutyric acid

Downstream raw materials:

8-Isopropyl-theophyllin

4,4-Dimethyl-2-(1-methylethyl)-4,5-dihydrooxazole

3-methylphenyl 2-methylpropionate

4-chlorophenyl 2-methylpropionate

Refernces

• 1、 Lesch,Michel. "". . p. 429. Retrieved 1905.
• 2、 Costa, Ines F. M.,Kirillova, Marina V.,André, Vania,Fernandes, Tiago A.,Kirillov, Alexander M.. "Time-Dependent Self-Assembly of Copper(II) Coordination Polymers and Tetranuclear Rings: Catalysts for Oxidative Functionalization of Saturated Hydrocarbons". supporting information. p. 14491 - 14503. Retrieved 2021/07/19.
• 3、 Phearman, Alexander S.,Moore, Jewelianna M.,Bhagwandin, Dayanni D.,Goldberg, Jonathan M.,Heinekey, D. Michael,Goldberg, Karen I.. "(Hexamethylbenzene)Ru catalysts for the Aldehyde-Water Shift reaction". supporting information. p. 1609 - 1615. Retrieved 2021/03/09.