Propyl cyanoacetate

Base Information

• Chemical Name: Propyl cyanoacetate
• CAS No.: 14447-15-5
• Molecular Formula: C6H9NO2
• Molecular Weight: 127.143
• Hs Code.: 29269090
• European Community (EC) Number: 238-424-5
• DSSTox Substance ID: DTXSID5073400
• Nikkaji Number: J134.025E
• Wikidata: Q72502681
• Mol file: 14447-15-5.mol

Synonyms:Propyl cyanoacetate;14447-15-5;propyl 2-cyanoacetate;n-Propyl cyanoacetate;Acetic acid, cyano-, propyl ester;cyanoacetic acid n-propyl ester;Acetic acid, 2-cyano-, propyl ester;Cyanoacetic Acid Propyl Ester;EINECS 238-424-5;AI3-32563;Propyl=cyanoacetate;Cyanessigsaurepropylester;SCHEMBL926842;DTXSID5073400;NLFIMXLLXGTDME-UHFFFAOYSA-;BCP12769;MFCD00015784;AKOS015915500;AS-62490;CS-0217234;FT-0659933;E85244;EN300-7171577;A808218;2-([4-(TERT-BUTOXYCARBONYL)PIPERAZINO]CARBONYL)BENZOICACID

Chemical Property of Propyl cyanoacetate

Chemical Property:

• Vapor Pressure: 0.243mmHg at 25°C
• Refractive Index: 1.42
• Boiling Point: 205.955 °C at 760 mmHg
• PKA: 3.10±0.10(Predicted)
• Flash Point: 85.376 °C
• PSA: 50.09000
• Density: 1.022 g/cm³
• LogP: 0.85328
• Water Solubility.: Insoluble in water
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 127.063328530
• Heavy Atom Count: 9
• Complexity: 133

Purity/Quality:

99% ^*data from raw suppliers

Propyl Cyanoacetate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38-20/21/22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCOC(=O)CC#N

Technology Process of Propyl cyanoacetate

There total 2 articles about Propyl cyanoacetate 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:

propan-1-ol (71-23-8) + cyanoacetic acid (372-09-8) → cyanoacetic acid n-propyl ester (14447-15-5)

Guidance literature:

With hydrogenchloride;

Reference yield:

→ cyanoacetic acid n-propyl ester (14447-15-5)

Guidance literature:

Entspr. Methylester, n-Propanol, MgO-Katalysator;

Reference yield: 91.0%

cyanoacetic acid n-propyl ester (14447-15-5) + (E)-1-phenyl-3-(2-(phenylethynyl)phenyl)prop-2-en-1-one (1307781-72-1) → (Z)-propyl 1-benzylidene-2-cyano-3-(2-oxo-2-phenylethyl)-2,3-dihydro-1H-indene-2-carboxylate

Guidance literature:

With caesium carbonate; In acetonitrile; at 20 ℃; for 3h; stereoselective reaction;

DOI:10.1039/c7ob02498c

upstream raw materials:

propan-1-ol

cyanoacetic acid

Downstream raw materials:

cyano-hydroxyimino-acetic acid propyl ester

{(E)-4-[Bis-(2-chloro-ethyl)-amino]-phenylimino}-cyano-acetic acid propyl ester

propyl α-cyano-4-<2-(4-pyridyl)ethenyl>cinnamate

n-propyl α-cyano-4-<2-(4-pyrimidyl)ethenyl>cinnamate

Refernces

• 1、 -. "Oxazolyl-acetic acid derivatives and oxazolyl-coumarines". . . Retrieved 2008/06/13.