Isovaleramide

Base Information

• Chemical Name: Isovaleramide
• CAS No.: 541-46-8
• Deprecated CAS: 502641-01-2
• Molecular Formula: C5H11NO
• Molecular Weight: 101.148
• Hs Code.: 2924199090
• European Community (EC) Number: 208-781-1
• NSC Number: 760408,402555
• UNII: 9CP4KB634M
• DSSTox Substance ID: DTXSID3060249
• Nikkaji Number: J6.394K
• Wikipedia: Isovaleramide
• Wikidata: Q6086595
• NCI Thesaurus Code: C76507
• ChEMBL ID: CHEMBL171066
• Mol file: 541-46-8.mol

Synonyms:3-methylbutyramide;isovaleramide

Chemical Property of Isovaleramide

Chemical Property:

• Vapor Pressure: 0.0605mmHg at 25°C
• Melting Point: 135 °C
• Refractive Index: 1.425
• Boiling Point: 232 °C at 760 mmHg
• PKA: 16.72±0.40(Predicted)
• Flash Point: 94.1 °C
• PSA: 43.09000
• Density: 0.901g/cm³
• LogP: 1.21810
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 101.084063974
• Heavy Atom Count: 7
• Complexity: 68.5

Purity/Quality:

99%, ^*data from raw suppliers

3-Methylbutanamide ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CC(=O)N
• Recent ClinicalTrials: Safety and Efficacy of NPS 1776 in the Acute Treatment of Migraine Headaches
• Uses: RT transferase inhibitor, antiviral

Technology Process of Isovaleramide

There total 38 articles about Isovaleramide 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%

isopentanoyl chloride (108-12-3) → isobutylamide (541-46-8)

Guidance literature:

With ammonia; In tetrahydrofuran; at 0 ℃; for 0.5h; Inert atmosphere;

Reference yield: 80.0%

3-methyl-2-butenamide (4479-75-8) → isobutylamide (541-46-8)

Guidance literature:

With sodium tetrahydroborate; (-); In ethanol; at 20 ℃; for 165h;

Reference yield: 75.0%

Isovaleronitrile (625-28-5) → isobutylamide (541-46-8)

Guidance literature:

With [2,2]bipyridinyl; water; palladium diacetate; at 70 ℃; for 24h; Schlenk technique; Sealed tube;

DOI:10.1016/j.tetlet.2017.09.034

upstream raw materials:

3-methylbutyric acid

potassium thioacyanate

Isovaleric anhydride

methyl 3-methylbutanoate

Downstream raw materials:

2-isobutyl-4-methylthiazole

2-(isobutyl)benzoxazole

Isovaleronitrile

diisovaleryl-amine

Refernces

• 1、 Bonnel, Clément,Legrand, Baptiste,Simon, Matthieu,Clavié, Margaux,Masnou, Agnès,Jumas-Bilak, Estelle,Kang, Young Kee,Licznar-Fajardo, Patricia,Maillard, Ludovic T.,Masurier, Nicolas. "Tailoring the Physicochemical Properties of Antimicrobial Peptides onto a Thiazole-Based γ-Peptide Foldamer". . p. 9168 - 9180. Retrieved 2020/10/19.
• 2、 Sanz Sharley, Daniel D.,Williams, Jonathan M.J.. "A selective hydration of nitriles catalysed by a Pd(OAc)2-based system in water". supporting information. p. 4090 - 4093. Retrieved 2017/09/27.