2,4,4-Trimethylpentanal

Base Information

• Chemical Name: 2,4,4-Trimethylpentanal
• CAS No.: 17414-46-9
• Molecular Formula: C8H16 O
• Molecular Weight: 128.214
• Hs Code.: 2912190090
• DSSTox Substance ID: DTXSID80542635
• Nikkaji Number: J1.318.265E
• Mol file: 17414-46-9.mol

Synonyms:2,4,4-Trimethylpentanal;17414-46-9;2,4,4-trimethyl-pentanal;4-Methyl-2-quinazolinecarboxylic Acid Ethyl Ester;68674-74-8;Pentanal, 2,4,4-trimethyl-;SCHEMBL1705841;DTXSID80542635;PJLOOIXLBYOPHW-UHFFFAOYSA-N;AKOS013993622;EN300-1250850

Chemical Property of 2,4,4-Trimethylpentanal

Chemical Property:

• PSA: 17.07000
• LogP: 2.25760
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 128.120115130
• Heavy Atom Count: 9
• Complexity: 89.2

Purity/Quality:

2,4,4-Trimethylpentanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC(C)(C)C)C=O
• Uses: 2,4,4-Trimethylvaleraldehyde is the principal metabolite of 2,2,4-trimethylpentane (T796535).

Technology Process of 2,4,4-Trimethylpentanal

There total 26 articles about 2,4,4-Trimethylpentanal 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:

tetrachloromethane (56-23-5) + 2,2,4-trimethylpentane (540-84-1) + chromyl chloride (14977-61-8) → 4,4-dimethyl-pentan-2-one (590-50-1) + 2,4,4-trimethylpentanal (17414-46-9) + 2,4,4-trimethylpentanoic acid (3302-09-8)

Guidance literature:

beim Behandeln des Reaktionsprodukts mit wss. Natriumsulfit-Loesung;

DOI:10.1021/ja01634a015

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) + dihydrogen peroxide (7722-84-1) + acetic acid (64-19-7,77671-22-8) → 4,4-dimethyl-pentan-2-one (590-50-1) + 2,4,4-trimethylpentanal (17414-46-9) + 1,2-Dihydroxy-2,4,4-trimethylpentan (64484-85-1)

Guidance literature:

at 80 ℃; Produkt5:4-Methyl-4-neopentyl-2-<1.3.3-trimethyl-butyl>-1.3-dioxolan;

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) + acetic anhydride (108-24-7) → 2-methyl-2-neopentyl-oxirane (107-48-2) + 4,4-dimethyl-pentan-2-one (590-50-1) + 2,4,4-trimethylpentanal (17414-46-9) + 1,2-Dihydroxy-2,4,4-trimethylpentan (64484-85-1)

Guidance literature:

upstream raw materials:

2-methyl-2-neopentyl-oxirane

2,4,4-trimethyl-1-pentene

formaldehyd

formic acid

Downstream raw materials:

(3RS,4RS,5SR)-5,7,7-trimethyl-3-phenyl-1-octen-4-ol

Refernces

• 1、 Zhang, Yang,Torker, Sebastian,Sigrist, Michel,Bregovi?, Nikola,Dydio, Pawe?. "Binuclear Pd(I)-Pd(I) Catalysis Assisted by Iodide Ligands for Selective Hydroformylation of Alkenes and Alkynes". supporting information. p. 18251 - 18265. Retrieved 2020/11/02.
• 2、 Graves, Christopher R.,Zeng, Bi-Shun,Nguyen, SonBinh T.. "Efficient and selective Al-catalyzed alcohol oxidation via oppenauer chemistry". . p. 12596 - 12597. Retrieved 2008/02/03.