Octyl 2-methylisocrotonate

Base Information

• Chemical Name: Octyl 2-methylisocrotonate
• CAS No.: 83803-42-3
• Molecular Formula: C₁₃H₂₄O₂
• Molecular Weight: 212.332
• European Community (EC) Number: 280-859-8
• DSSTox Substance ID: DTXSID201305148
• Nikkaji Number: J296.251I
• Mol file: 83803-42-3.mol

Synonyms:Octyl 2-methylisocrotonate;83803-42-3;EINECS 280-859-8;SCHEMBL10605876;DTXSID201305148;Octyl (2Z)-2-methyl-2-butenoate;(Z)-2-Methyl-2-butenoic acid octyl ester

Chemical Property of Octyl 2-methylisocrotonate

Chemical Property:

• Vapor Pressure: 0.00603mmHg at 25°C
• Boiling Point: 272.6°C at 760 mmHg
• Flash Point: 117.3°C
• PSA: 26.30000
• Density: 0.884g/cm³
• LogP: 3.85630
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 212.177630004
• Heavy Atom Count: 15
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)C(=CC)C
• Isomeric SMILES: CCCCCCCCOC(=O)/C(=C\C)/C

Technology Process of Octyl 2-methylisocrotonate

There total 2 articles about Octyl 2-methylisocrotonate 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: 90.0%

Tiglic acid (80-59-1) + octanol (111-87-5) → octyl tiglate (83803-42-3)

Guidance literature:

With dimesitylammonium pentafluorobenzenesulfonate; In n-heptane; at 80 ℃; for 24h;

DOI:10.1016/j.tet.2005.09.059 DOI:10.1021/ja050223v

Reference yield:

octanol (111-87-5) + Angelic acid (565-63-9) → octyl angelate (83803-42-3)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane;

DOI:10.1080/14786419.2020.1839462

upstream raw materials:

Tiglic acid

octanol

Angelic acid

Refernces

• 1、 Sakakura, Akira,Nakagawa, Shoko,Ishihara, Kazuaki. "Bulky diarylammonium arenesulfonates as mild and extremely active dehydrative ester condensation catalysts". . p. 422 - 433. Retrieved 2007/10/03.