CID 316636

Base Information

• Chemical Name: CID 316636
• CAS No.: 2351-88-4
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• Hs Code.: 2916190090
• DSSTox Substance ID: DTXSID301316102
• Wikidata: Q27159831
• Mol file: 2351-88-4.mol

Synonyms:Ethyl 2-heptenoate;2351-88-4;DTXSID301316102;Q27159831

Chemical Property of CID 316636

Chemical Property:

• PSA: 26.30000
• LogP: 2.29590
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 128

Purity/Quality:

95% ^*data from raw suppliers

ETHYL-2-HEPTENOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC=CC(=O)OCC

Technology Process of CID 316636

There total 12 articles about CID 316636 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%

pentanal (110-62-3) + hydrogen ethyl malonate (1071-46-1) → ethyl 2-heptenoate (2351-88-4)

Guidance literature:

With dmap; In N,N-dimethyl-formamide; at 10 ℃;

DOI:10.1016/j.tet.2005.09.081

Reference yield: 85.0%

Hexane-1,2-diol (6920-22-5) + ethyl (triphenylphosphoranylidene)acetate (1099-45-2) → ethyl 2-heptenoate (2351-88-4)

Guidance literature:

With sodium periodate; silica gel; In diethyl ether; water; at 20 ℃;

DOI:10.1016/S0040-4039(02)01331-X

Reference yield: 82.0%

n-butyllithium (109-72-8,29786-93-4) + diethoxyphosphoryl-acetic acid ethyl ester (867-13-0) + 9H-carbazole-9-carbaldehyde (39027-95-7) → ethyl 2-heptenoate (2351-88-4)

Guidance literature:

n-butyllithium; 9H-carbazole-9-carbaldehyde; In tetrahydrofuran; at -78 ℃; for 1h;

diethoxyphosphoryl-acetic acid ethyl ester; In tetrahydrofuran; at -10 - 20 ℃;

DOI:10.1055/s-2004-822896

upstream raw materials:

pentanal

hydrogen ethyl malonate

ethanol

3-(n-Butyl)acrylic acid

Downstream raw materials:

C₂₀H₂₁FN₂O₂

C₂₂H₂₅FN₂O₂

6-Butyl-4-ethoxy-1-methyl-2-oxo-cyclohex-3-enecarboxylic acid ethyl ester

(3E)-oct-3-en-2-one

Refernces

• 1、 -. "TARGETING GLI PROTEINS IN HUMAN CANCER BY SMALL MOLECULES". Paragraph 00228. . Retrieved 2013/03/26.
• 2、 Dixon, Darren J.,Lucas, Amanda C.. "A simple one-pot organometallic formylation/trapping sequence using N-formylcarbazole". . p. 1092 - 1094. Retrieved 2007/10/03.