Cyclohexyl crotonate

Base Information

• Chemical Name: Cyclohexyl crotonate
• CAS No.: 31416-78-1
• Molecular Formula: C10H16 O2
• Molecular Weight: 168.236
• Hs Code.: 2916190090
• European Community (EC) Number: 608-621-4
• UNII: 8AX7B05P2T
• DSSTox Substance ID: DTXSID40885499
• Nikkaji Number: J1.468.005E,J100.315A
• Mol file: 31416-78-1.mol

Synonyms:Cyclohexyl crotonate;31416-78-1;cyclohexyl (E)-but-2-enoate;2-Butenoic acid, cyclohexyl ester, (2E)-;UNII-8AX7B05P2T;8AX7B05P2T;Crotonic acid, cyclohexyl ester, (E)-;2-Butenoic acid, cyclohexyl ester, (E)-;Crotonic acid, cyclohexyl ester;SCHEMBL872685;SCHEMBL872686;Cyclohexyl (2E)-2-butenoate #;DTXSID40885499;ZUMGBVSYIVKLDH-QHHAFSJGSA-N;(E)-2-Butenoic acid cyclohexyl ester;AKOS006240996;Q27270124

Chemical Property of Cyclohexyl crotonate

Chemical Property:

• Vapor Pressure: 0.0971mmHg at 25°C
• Boiling Point: 223.3°Cat760mmHg
• Flash Point: 83.7°C
• PSA: 26.30000
• Density: 0.97g/cm³
• LogP: 2.43840
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 168.115029749
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC=CC(=O)OC1CCCCC1
• Isomeric SMILES: C/C=C/C(=O)OC1CCCCC1

Technology Process of Cyclohexyl crotonate

There total 5 articles about Cyclohexyl crotonate 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: 85.0%

(E)-but-2-enoic acid (107-93-7) + cyclohexanol (108-93-0) → (2E)-2-butenoic acid, cyclohexyl ester (31416-78-1)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 18h; Dean-Stark; Reflux;

Reference yield: 85.0%

trans-chrotonyl chloride (625-35-4,3488-22-0,10487-71-5) + allyl cyclohexyl ether (14289-64-6) → (2E,6E)-octa-2,6-diene-4,5-dione (55409-19-3) + (2E)-2-butenoic acid, cyclohexyl ester (31416-78-1)

Guidance literature:

CoCl₂; In acetonitrile; Yields of byproduct given; Ambient temperature;

DOI:10.1016/S0040-4020(01)96041-7

Reference yield: 78.0%

(E)-but-2-enoic acid (107-93-7) + Cyclopentanol (96-41-3) → (2E)-2-butenoic acid, cyclohexyl ester (31416-78-1)

Guidance literature:

With toluene-4-sulfonic acid; In toluene; for 18h; Dean-Stark; Reflux;

upstream raw materials:

trans-chrotonyl chloride

benzyl cyclohexyl ether

allyl cyclohexyl ether

(E)-but-2-enoic acid

Downstream raw materials:

3-methyl-2,3,4,5,6,7-hexahydro-inden-1-one

cyclohexyl butyrate

Dicyclohexylsuberinsaeureester

3,4,4-trimethylcyclopent-2-en-1-one

Refernces

• 1、 -. "SYNTHESIS OF CYCLOPENTENONES". Paragraph 0043. . Retrieved 2020/05/13.
• 2、 -. "Novel Organoleptic Compound". Paragraph 0073; 0074; 0075. . Retrieved 2014/09/03.