2-Methylvaleric acid

Base Information

• Chemical Name: 2-Methylvaleric acid
• CAS No.: 97-61-0
• Deprecated CAS: 22160-39-0
• Molecular Formula: C₆H₁₂O₂
• Molecular Weight: 116.16
• Hs Code.: 29156000
• European Community (EC) Number: 202-594-9,684-233-9
• NSC Number: 8406
• UNII: 26A19CG6J9
• DSSTox Substance ID: DTXSID9021633
• Nikkaji Number: J36.574B
• Wikidata: Q27254086
• Metabolomics Workbench ID: 144
• ChEMBL ID: CHEMBL1204680
• Mol file: 97-61-0.mol

Synonyms:2-methylvalerate;2-methylvaleric acid

Chemical Property of 2-Methylvaleric acid

Chemical Property:

• Appearance/Colour: clear colorless liquid
• Vapor Pressure: 0.18mmHg at 25°C
• Melting Point: -85 °C
• Refractive Index: n20/D 1.414(lit.)
• Boiling Point: 195.438 °C at 760 mmHg
• PKA: pK1:4.782 (25°C)
• Flash Point: 88.369 °C
• PSA: 37.30000
• Density: 0.948 g/cm³
• LogP: 1.50720
• Storage Temp.: Store below +30°C.
• Solubility.: 13g/l
• Water Solubility.: Soluble in water(13g/L).
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 116.083729621
• Heavy Atom Count: 8
• Complexity: 78.6

Purity/Quality:

99% ^*data from raw suppliers

2-Methylvaleric Acid >98.0%(GC)(T) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C:Corrosive
• Statements: R34:
• Safety Statements: S26:; 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: CCCC(C)C(=O)O
• Description: 2-Methylvaleric acid has a powerful, pungent, acrid odor. Below 10 ppm the flavor is agreeable, sour, and oily. At higher concentrations, the flavor is too acidic. May be prepared by catalytic oxidation of 2-methyl pentanealdehyde; from 2-chloropentane with sodium and C02 under pressure; by decarboxylation of methyl propyl malonic acid; two optically active iosmers are known.
• Uses: 2-Methylvaleric acid is used to produce plasticizers, vinyl stabilizers, metallic salts, and alkyd resins. (R,S)-2-methylvaleric acid is an intermediate in the synthesis of branched-chain. 2-Methylpentanoic acid (2-Methylvaleric acid) was used as an internal standard for gas chromatographic analysis of microbial end products. Plasticizers, vinyl stabilizers, metallic salts,alkyd resins.

Technology Process of 2-Methylvaleric acid

There total 76 articles about 2-Methylvaleric 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: 100.0%

Ru((-)-BINAP)(O2 CCH3)2 + 2-methylpent-2-enoic acid (16957-70-3) + argon → 2-Methylpentanoic acid (97-61-0,22160-39-0)

Guidance literature:

In methanol;

Reference yield: 99.0%

2-methylvaleraldehyde (123-15-9) → 2-Methylpentanoic acid (97-61-0,22160-39-0)

Guidance literature:

With C₄H₁₁FeMo₆NO₂₄^(3-)*3C₁₆H₃₆N⁽¹⁺⁾; water; oxygen; sodium carbonate; at 50 ℃; for 8h; under 760.051 Torr; Green chemistry;

DOI:10.1002/anie.201612225

Reference yield: 95.3%

sodium 2-methylpentanoate (17265-25-7) → 2-Methylpentanoic acid (97-61-0,22160-39-0)

Guidance literature:

With hydrogenchloride; In water; at 10 - 25 ℃; for 1h;

upstream raw materials:

2-methylpentan-1-ol

2-C-hydroxymethyl-D-ribonic acid

2-methyl-2-propyl-1,3-propanediol

2-methylvaleraldehyde

Downstream raw materials:

manzanate

2-methylpent-2-enoic acid

(S)-2-methylpentanoic acid

2-methylvaleryl chloride

Refernces

• 1、 Dühren, Ricarda,Kucmierczyk, Peter,Jackstell, Ralf,Franke, Robert,Beller, Matthias. "Ruthenium-catalysed hydroxycarbonylation of olefins". . p. 2026 - 2030. Retrieved 2021/04/09.
• 2、 Takamatsu, Keigo,Kasai, Miku,Nishizawa, Hinaru,Suzuki, Rio,Konno, Hiroyuki. "Aerobic oxidation of aldehydes to acids with N-hydroxyphthalimide derivatives". . . Retrieved 2021/09/14.