2-Methylbutyraldehyde

Base Information

• Chemical Name: 2-Methylbutyraldehyde
• CAS No.: 96-17-3
• Deprecated CAS: 57456-98-1
• Molecular Formula: C₅H₁₀O
• Molecular Weight: 86.1338
• Hs Code.: 2912.19
• European Community (EC) Number: 202-485-6
• NSC Number: 77077
• UN Number: 3371,1993
• UNII: 47H597M1YY
• DSSTox Substance ID: DTXSID2021818
• Nikkaji Number: J35.111C
• Wikidata: Q15633241
• Metabolomics Workbench ID: 87141
• ChEMBL ID: CHEMBL2270060
• Mol file: 96-17-3.mol

Synonyms:2-methylbutanal

Chemical Property of 2-Methylbutyraldehyde

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 49.3mmHg at 25°C
• Melting Point: -60oC
• Refractive Index: 1.3890 - 1.3920
• Boiling Point: 93.515 °C at 760 mmHg
• Flash Point: 4.444 °C
• PSA: 17.07000
• Density: 0.792 g/cm³
• LogP: 1.23140
• Storage Temp.: Flammables area
• Sensitive.: Air Sensitive
• Water Solubility.: Soluble in water, ether, and alcohol.
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 86.073164938
• Heavy Atom Count: 6
• Complexity: 41.2

Purity/Quality:

99% ^*data from raw suppliers

2-Methylbutyraldehyde ^*data from reagent suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F,Xi
• Statements: 11-36-43-36/37
• Safety Statements: 16-26-36-39-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aldehydes
• Canonical SMILES: CCC(C)C=O
• Description: 2-Methylbutyraldehyde has a powerful, choking odor with a peculiar cocoa and coffee-like flavor when diluted. It has a sweet, slightly fruity, chocolate-like taste. May be prepared by oxidation of sec-butylcarbinol isolated from fermented fusel oil; the dl-form from sec-butyl magnesium bromide and formaldehyde; by reduction of methylethylacetic acid.
• Uses: 2-Methylbutyraldehyde is used for lift in woody and cocoa topnote complexes. And also used in cocoa, coffee, wine and nut flavors for lift.

Technology Process of 2-Methylbutyraldehyde

There total 142 articles about 2-Methylbutyraldehyde 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: 70.0%

methylbutane (78-78-4) → 3-methyl-butan-2-one (563-80-4) + tert-Amyl alcohol (75-85-4) + 2-Methylbutyraldehyde (96-17-3,57456-98-1) + 3-methyl-2-butanol (598-75-4)

Guidance literature:

With [2,2]bipyridinyl; Ba; trifluoroacetic acid; In dichloromethane; at 20 ℃; for 0.0333333h;

DOI:10.1039/c39950000943

Reference yield:

(S)-1-{(2S,3S)-2-[2-(2-Amino-acetylamino)-acetylamino]-3-methyl-pentanoyl}-pyrrolidine-2-carboxylic acid; compound with trifluoro-acetic acid → formaldehyd (50-00-0,30525-89-4,61233-19-0) + 2-Methylbutyraldehyde (96-17-3,57456-98-1) + 4-aminobutyraldehyde (4390-05-0) + carbon dioxide (124-38-9,18923-20-1)

Guidance literature:

With manganese(II) sulfate; manganese(III) sulfate; In sulfuric acid; at 25 ℃; Further Variations:; Temperatures; dielectric constant; Activation energy;

DOI:10.1002/kin.10015

Reference yield:

trans-2-Butene (624-64-6) + carbon monoxide (201230-82-2) → (Z)-2-Butene (590-18-1) + pentanal (110-62-3) + 2-Methylbutyraldehyde (96-17-3,57456-98-1)

Guidance literature:

With hydrogen; PtCl(SnCl₃)(DIOP); at 60 ℃; under 60800 Torr; Yield given. Yields of byproduct given;

DOI:10.1002/hlca.19810640620

upstream raw materials:

2-ethyl-2-methyloxirane

i-Amyl alcohol

isoleucine

2-methyl-1,2-butanediol

Downstream raw materials:

3-Methyl-4-octanol

4-Methyl-2-hexensaeure

4-methyl-3-hexanol

3-methylbutyric acid

Refernces

• 1、 Fossey-Jouenne, Aurélie,Jongkind, Ewald P. J.,Mayol, Ombeline,Paul, Caroline E.,Vergne-Vaxelaire, Carine,Zaparucha, Anne. "Synthesis of Chiral Amines via a Bi-Enzymatic Cascade Using an Ene-Reductase and Amine Dehydrogenase". . . Retrieved 2021/12/23.
• 2、 Tang, Songbai,Jiang, Yanxin,Yi, Jiwei,Duan, Xiaoxia,Fu, Haiyan,Li, Ruixiang,Yuan, Maolin,Chen, Hua,Yang, Chunji,Zheng, Xueli. "Highly regioselective homogeneous isomerization-hydroformylation of 2-butene with water- and air-stable phosphoramidite bidentate ligand". . . Retrieved 2021/05/10.