2,3-Dimethylpentanal

Base Information

• Chemical Name: 2,3-Dimethylpentanal
• CAS No.: 32749-94-3
• Molecular Formula: C7H14O
• Molecular Weight: 114.188
• Hs Code.: 2912190090
• European Community (EC) Number: 251-193-5
• NSC Number: 73707
• DSSTox Substance ID: DTXSID1022213
• Nikkaji Number: J54.450G
• ChEMBL ID: CHEMBL18278
• Mol file: 32749-94-3.mol

Synonyms:2,3-Dimethylpentanal;32749-94-3;Pentanal, 2,3-dimethyl-;2,3-Dimethylvaleraldehyde;2,3-Dimethylpentaldehyde;2,3-Dimethyl-pentanal;Valeraldehyde, 2,3-dimethyl-;EINECS 251-193-5;NSC 73707;BRN 1901854;CHEMBL18278;AI3-33228;NSC73707;3944-76-1;Pentanal,3-dimethyl-;Valeraldehyde,3-dimethyl-;Butanal, 3-ethyl-2-methyl;SCHEMBL270307;DTXSID1022213;Pentanal, 2,3-dimethyl- (9CI);BDBM50028791;MFCD00006979;NSC-73707;AKOS006229678;LS-160879;LS-184990;FT-0639046;EN300-1830060

Chemical Property of 2,3-Dimethylpentanal

Chemical Property:

• Vapor Pressure: 8.08mmHg at 25°C
• Melting Point: -43.35°C (estimate)
• Refractive Index: 1.401
• Boiling Point: 134.5 °C at 760 mmHg
• Flash Point: 58.3 °C
• PSA: 17.07000
• Density: 0.803 g/cm³
• LogP: 1.86750
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 114.104465066
• Heavy Atom Count: 8
• Complexity: 68.8

Purity/Quality:

99.90% ^*data from raw suppliers

2,3-Dimethylpentanal ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)C(C)C=O
• Uses: 2,3-Dimethylpentanal is present as a volatile flavor compound in fermented sausages and Anas platyrhynchos pressed salted duck. It is an intermediate in the synthesis of Mebutizide (M202550) which is a thiazide diuretic.

Technology Process of 2,3-Dimethylpentanal

There total 15 articles about 2,3-Dimethylpentanal 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: 33.0%

butene-2 (107-01-7) + methyloxirane (75-56-9,16033-71-9) → 2,3-dimethylvaleraldehyde (32749-94-3,3944-76-1)

Guidance literature:

With aluminium trichloride; In dichloromethane; at -30 ℃;

DOI:10.1016/S0040-4039(99)02253-4

Reference yield:

3-sec-butyl-3-methyl-oxirane-2-carboxylic acid methyl ester (72569-66-5) → 2,3-dimethylvaleraldehyde (32749-94-3,3944-76-1)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium hydroxide / water / 80 - 90 °C / pH 2

2: 80 - 90 °C

With sodium hydroxide; In water;

Reference yield:

3-methyl-1-pentene (760-20-3,13643-02-2) + carbon monoxide (201230-82-2) → 4-methylhexanal (41065-97-8) + 2,3-dimethylvaleraldehyde (32749-94-3,3944-76-1)

Guidance literature:

With dodecacarbonyltetrarhodium⁽⁰⁾; hydrogen; In benzene; at 20 ℃; under 76005.1 Torr; regioselective reaction; Autoclave;

DOI:10.1016/j.molcata.2011.12.021

upstream raw materials:

2-sec-butyl-2-methyl-oxirane

3-sec-butyl-3-methyl-oxiranecarboxylic acid ethyl ester

2,2-dimethylpentane-1,3-diol

1-methoxy-2,3-dimethyl-pentan-2-ol

Downstream raw materials:

2-Phenylthio-2,3-dimethylvaleraldehyd

3,5-dichloro-N-{[1-(2,3-dimethylpentyl)piperidin-4-yl]methyl}benzamide

N,N'-Dipropionyl-2-methyl-2-sek-butyl-1,3-dicarbamoyloxy-propan

N,N'-Diacetyl-2-methyl-2-sek-butyl-1,3-dicarbamoyloxy-propan

Refernces

• 1、 -. "5-sec-butyl-2-(2,4-dimethyl-cyclohex-3-enyl)-5-methyl-[1,3]dioxane and process for making the same". Paragraph 0015. . Retrieved 2014/04/03.
• 2、 Munro, David,Newman, Chris. "Lewis acid-catalysed reaction of (cyclo)alkenes with oxiranes". . p. 1483 - 1486. Retrieved 2007/10/03.