4-Chlorobutyraldehyde diethyl acetal

Base Information

• Chemical Name: 4-Chlorobutyraldehyde diethyl acetal
• CAS No.: 6139-83-9
• Molecular Formula: C8H17ClO2
• Molecular Weight: 180.675
• Hs Code.: 2942000000
• NSC Number: 96467
• UNII: 22AV7T3NYX
• DSSTox Substance ID: DTXSID30294410
• Nikkaji Number: J1.961.400J
• Wikidata: Q72517602
• Mol file: 6139-83-9.mol

Synonyms:6139-83-9;4-Chlorobutyraldehyde diethyl acetal;4-Chlorobutanal diethyl acetal;4-chloro-1,1-diethoxybutane;Butane, 4-chloro-1,1-diethoxy-;1-chloro-4,4-diethoxy-butane;MFCD00671476;NSC 96467;NSC-96467;gamma-chlorobutyraldehyde diethyl acetal;4-Chloro-1,1-diethoxy-butane;4-Chloro-1,1-diethoxybutane;NSC96467;4,4-diethoxybutyl chloride;22AV7T3NYX;NCIOpen2_001659;4-Chloro-1,1-dethoxybutane;1,1-diethoxy-4-chlorobutane;SCHEMBL432588;DTXSID30294410;4-Chlorbutyraldehyde diethylacetal;AMY10393;4-chloro-butyraldehyde diethyl acetal;AC1911;BBL028864;STL372728;AKOS006230074;AC-1447;AS-17406;BP-31231;Butyraldehyde, 4-chloro-, diethyl acetal;SY030500;C2717;CS-0014683;FT-0601150;Q-200449;4-Chloro-1,1-diethoxybutane (4-Chlorobutyraldehyde Diethyl Acetal)

Chemical Property of 4-Chlorobutyraldehyde diethyl acetal

Chemical Property:

• Appearance/Colour: Colourless Liquid
• Vapor Pressure: 0.306mmHg at 25°C
• Refractive Index: 1.425
• Boiling Point: 208.6 °C at 760 mmHg
• Flash Point: 51.1 °C
• PSA: 18.46000
• Density: 0.976 g/cm³
• LogP: 2.40450
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 180.0917075
• Heavy Atom Count: 11
• Complexity: 72.5

Purity/Quality:

99% ^*data from raw suppliers

4-Chlorobutyraldehyde Diethyl Acetal ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCOC(CCCCl)OCC
• Uses: intermediate for Sumatriptan, Rizatriptan, Almotriptan, Zolmitriptan 4-Chlorobutyraldehyde Diethyl Acetal (cas# 6139-83-9) is a compound useful in organic synthesis. It is used in preparation of Fendiline derivatives as KRAS modulators.

Technology Process of 4-Chlorobutyraldehyde diethyl acetal

There total 6 articles about 4-Chlorobutyraldehyde diethyl acetal 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: 65.0%

ethanol (64-17-5) + 4-chloro-1-acetoxy-1-butene (763101-16-2) → 4-chloro-1,1-diethoxybutane (6139-83-9)

Guidance literature:

With amberlyst-15; orthoformic acid triethyl ester; In water; Heating;

DOI:10.1080/00304940409356636

Reference yield:

4-Chlorobutanoyl chloride (4635-59-0) → 4-chloro-1,1-diethoxybutane (6139-83-9)

Guidance literature:

With sodium hydroxide; CaCl₂; hydrogen; hydrogen sulfide; In quinoline; ethanol; water; toluene;

Reference yield:

4-chlorobutyraldehyde (6139-84-0) + ethanol (64-17-5) → 4-chloro-1,1-diethoxybutane (6139-83-9)

Guidance literature:

With calcium chloride;

DOI:10.1021/ja01147a519

upstream raw materials:

4-chlorobutyraldehyde

ethanol

orthoformic acid triethyl ester

4-Chlorobutanoyl chloride

Downstream raw materials:

4-chlorobutyraldehyde

tetra(ethylene glycol)-α-amino-ω-butyraldehyde diethyl acetal

methyl-aminobutyraldehyde diethyl acetal

benzyl 5,5-diethoxypentylcarbamate

Refernces

• 1、 -. "Process for preparing derivatives of 4-halobutyraldehyde". Page 3-4. . Retrieved 2008/06/13.