2-Methylenehexanal

Base Information

• Chemical Name: 2-Methylenehexanal
• CAS No.: 1070-66-2
• Molecular Formula: C7H12 O
• Molecular Weight: 112.172
• Hs Code.: 2912190090
• European Community (EC) Number: 213-978-0
• UNII: BF22JRQ925
• DSSTox Substance ID: DTXSID80147866
• Nikkaji Number: J217.185F
• Wikidata: Q83013273
• Mol file: 1070-66-2.mol

Synonyms:2-butylacrolein

Chemical Property of 2-Methylenehexanal

Chemical Property:

• Vapor Pressure: 6.71mmHg at 25°C
• Boiling Point: 138.5°Cat760mmHg
• Flash Point: 33.3°C
• PSA: 17.07000
• Density: 0.822g/cm³
• LogP: 1.93170
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 112.088815002
• Heavy Atom Count: 8
• Complexity: 84.4

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Butylacrolein ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=C)C=O

Technology Process of 2-Methylenehexanal

There total 10 articles about 2-Methylenehexanal 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: 91.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + hexanal (66-25-1) → 2-n-butylacrolein (1070-66-2)

Guidance literature:

With dibutylamine; 4-methoxybenzoic acid; In water; at 10 - 50 ℃; for 4h; Large scale;

Reference yield: 89.0%

N,N-dimethylammonium chloride (506-59-2) + hexanal (66-25-1) → 2-n-butylacrolein (1070-66-2)

Guidance literature:

With dimethyl amine; In water; at 55 ℃; for 16h;

DOI:10.1021/ol400482j

Reference yield: 30.0%

2-(tosylmethyl)-hexanal (361373-81-1) → 2-n-butylacrolein (1070-66-2)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; for 2h; Ambient temperature;

DOI:10.1016/S0040-4020(01)90534-4

upstream raw materials:

formaldehyd

hexanal

2-(tosylmethyl)-hexanal

1,1-diethoxy, 2-methylene hexenal

Downstream raw materials:

2-methylhexanal

(E)-ethyl 4-benzylideneoctanoate

(E)-4-benzylideneoctan-1-ol

(E)-4-benzylideneoctyl methanesulfonate

Refernces

• 1、 Ragoussis, Valentine,Giannikopoulos, Alexandros,Skoka, Efthymia,Grivas, Panagiotis. "Efficient synthesis of (±)-4-methyloctanoic acid, aggregation pheromone of rhinoceros beetles of the genus oryctes (Coleoptera: Dynastidae, Scarabaeidae)". . p. 5050 - 5052. Retrieved 2007.
• 2、 Dong, Kaiwu,Li, Huimin,Ren, Xinyi,Shen, Chaoren,Tang, Lin,Wang, Peng. "Enantioselective hydroesterificative cyclization of 1,6-enynes to chiral γ-lactams bearing a quaternary carbon stereocenter". supporting information. p. 3561 - 3566. Retrieved 2021/05/29.
• 3、 Girvin, Zebediah C.,Gellman, Samuel H.. "Exploration of Diverse Reactive Diad Geometries for Bifunctional Catalysis via Foldamer Backbone Variation". supporting information. p. 12476 - 12483. Retrieved 2018/09/27.