Crotonic acid heptyl ester

Base Information

• Chemical Name: Crotonic acid heptyl ester
• CAS No.: 16930-99-7
• Molecular Formula: C₁₁H₂₀O₂
• Molecular Weight: 184.279
• European Community (EC) Number: 280-812-1,240-999-2
• DSSTox Substance ID: DTXSID601313983
• Nikkaji Number: J107.432F,J318.305J
• Mol file: 16930-99-7.mol

Synonyms:Heptyl crotonate;EINECS 280-812-1;16930-99-7;Crotonic acid heptyl ester;Heptyl (2E)-2-butenoate;2-Butenoic acid heptyl ester;SCHEMBL1337692;SCHEMBL1337696;DTXSID601313983;AKOS006239510;18708-84-4

Chemical Property of Crotonic acid heptyl ester

Chemical Property:

• Vapor Pressure: 0.0495mmHg at 25°C
• Refractive Index: 1.442
• Boiling Point: 235.7 °C at 760 mmHg
• Flash Point: 106.1 °C
• PSA: 26.30000
• Density: 0.889 g/cm³
• LogP: 3.07610
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 150

Purity/Quality:

99%, ^*data from raw suppliers

HEPTYL (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: CCCCCCCOC(=O)C=CC
• Isomeric SMILES: CCCCCCCOC(=O)/C=C/C

Technology Process of Crotonic acid heptyl ester

There total 2 articles about Crotonic acid heptyl 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: 92.0%

(E)-but-2-enoic acid (107-93-7) + n-heptan1ol (111-70-6) → (E)-heptyl but-2-enoate (18708-84-4,16930-99-7)

Guidance literature:

With diphenylphosphinopolystyrene; diethylazodicarboxylate; In tetrahydrofuran; at 25 ℃; for 4h;

DOI:10.1021/jo00168a058

Reference yield: 59.0%

trans-Crotonaldehyde (123-73-9,4170-30-3) + 1-Bromoheptane (629-04-9) → (E)-heptyl but-2-enoate (18708-84-4,16930-99-7)

Guidance literature:

With oxygen; 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,3-bis(mesityl)imidazolium chloride; In tetrahydrofuran; at 50 ℃; for 24h; under 760.051 Torr;

DOI:10.1002/ejoc.201100937

upstream raw materials:

(E)-but-2-enoic acid

n-heptan1ol

trans-Crotonaldehyde

1-Bromoheptane

Refernces

• 1、 Amos, Richard A.,Emblidge, Robert W.,Havens, Nick. "Esterification Using a Polymer-Supported Phosphine Reagent". . p. 3598 - 3600. Retrieved 2007/10/02.