Crotonic acid, octyl ester

Base Information

• Chemical Name: Crotonic acid, octyl ester
• CAS No.: 22874-79-9
• Molecular Formula: C12H22O2
• Molecular Weight: 198.305
• Hs Code.: 2916190090
• European Community (EC) Number: 245-279-1
• Nikkaji Number: J286.332D,J107.433D
• Wikidata: Q63408741
• Mol file: 22874-79-9.mol

Synonyms:2-Butenoic acid, octylester;Octyl crotonate;22874-79-9;Crotonic acid, octyl ester;Octyl-crotonate;octyl 2 - butenoate;Crotonic acid octyl ester;2-Butenoic acid octyl ester;SCHEMBL1067418;SCHEMBL1067419;Crotonic acid, octyl ester, trans-;AKOS006272821;Q63408741

Chemical Property of Crotonic acid, octyl ester

Chemical Property:

• Vapor Pressure: 0.0168mmHg at 25°C
• Refractive Index: 1.444
• Boiling Point: 254.9 °C at 760 mmHg
• Flash Point: 118.8 °C
• PSA: 26.30000
• Density: 0.886 g/cm³
• LogP: 3.46620
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 198.161979940
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

OCTYL (2E)-BUT-2-ENOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Crotonic acid, octyl ester

There total 4 articles about Crotonic acid, octyl ester 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: 55.0%

2-butenoic acid (3724-65-0) + octanol (111-87-5) → but-2-enoic acid octyl ester (22874-79-9,173605-13-5)

Guidance literature:

With dmap; dicyclohexyl-carbodiimide; In dichloromethane; acetonitrile; at 20 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c4ra15975f

Reference yield:

octanol (111-87-5) + (E)-but-2-enoic acid (107-93-7) → but-2-enoic acid octyl ester (22874-79-9,173605-13-5)

Guidance literature:

With sodium tetrahydroborate; In toluene; at 120 - 130 ℃; Dean-Stark;

Reference yield:

octanol (111-87-5) + (E)-but-2-enoic acid (107-93-7) → but-2-enoic acid octyl ester (22874-79-9,173605-13-5) + (Z)-But-2-enoic acid octyl ester (173605-13-5)

Guidance literature:

With trimethylamine hydrochloride; triethylamine; dimethylamino sulfonyl chloride; dmap; In acetonitrile; at 0 - 5 ℃; for 3h;

DOI:10.1016/S0040-4039(01)01444-7

upstream raw materials:

octanol

(E)-but-2-enoic acid

2-butenoic acid

Refernces

• 1、 -. "Novel organoleptic compound". Page/Page column. . Retrieved 2014/09/03.
• 2、 -. "Novel Organoleptic Compound". Paragraph 0070; 0071; 0072. . Retrieved 2014/09/03.