Carbamic acid, butyl-, 2-propynyl ester

Base Information

• Chemical Name: Carbamic acid, butyl-, 2-propynyl ester
• CAS No.: 76114-73-3
• Deprecated CAS: 864493-71-0,1372101-14-8
• Molecular Formula: C8H13NO2
• Molecular Weight: 155.197
• Hs Code.: 2924199090
• European Community (EC) Number: 616-291-8
• DSSTox Substance ID: DTXSID2072835
• Nikkaji Number: J2.014.403C
• Wikidata: Q72502286
• Mol file: 76114-73-3.mol

Synonyms:76114-73-3;Prop-2-yn-1-yl butylcarbamate;Prop-2-ynyl N-butylcarbamate;Carbamic acid, butyl-, 2-propynyl ester;2-propynyl butylcarbamate;PROPARGYL BUTYLCARBAMATE;Butyl-2-propynyl Ester Carbamic Acid;prop-2-yn-1-yl N-butylcarbamate;Carbamic acid, N-butyl-, 2-propyn-1-yl ester;EC 616-291-8;Propargyl-N-butylcarbamate;prop-2-ynyl butylcarbamate;Prop-2-inyl-N-butylcarbamat;SCHEMBL5144907;DTXSID2072835;Butylcarbamic acid propargyl ester;JTDBXHIIVZZXDH-UHFFFAOYSA-N;AMY38451;BCP29240;MFCD06411065;AKOS006240963;N-butylcarbamic acid prop-2-ynyl ester;AS-59739;CS-0152104;D81823;A838613

Chemical Property of Carbamic acid, butyl-, 2-propynyl ester

Chemical Property:

• Vapor Pressure: 0.0558mmHg at 25°C
• Refractive Index: 1.452
• Boiling Point: 233.5 °C at 760 mmHg
• PKA: 12.03±0.46(Predicted)
• Flash Point: 95 °C
• PSA: 38.33000
• Density: 0.99 g/cm³
• LogP: 1.53680
• Storage Temp.: 2-8°C
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 155.094628657
• Heavy Atom Count: 11
• Complexity: 157

Purity/Quality:

99.9% ^*data from raw suppliers

PropargylButylcarbamate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCNC(=O)OCC#C

Technology Process of Carbamic acid, butyl-, 2-propynyl ester

There total 6 articles about Carbamic acid, butyl-, 2-propynyl 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: 97.0%

propargyl chloroformate (35718-08-2) + N-butylamine (109-73-9,85404-21-3) → butylcarbamic acid prop-2-ynyl ester (76114-73-3)

Guidance literature:

With sodium hydrogencarbonate; In dichloromethane;

DOI:10.1016/j.tet.2007.06.066

Reference yield: 94.0%

S-methyl N-butylthiocarbamate (39078-72-3) + propargyl alcohol (107-19-7) → butylcarbamic acid prop-2-ynyl ester (76114-73-3)

Guidance literature:

With triethylamine; In toluene; for 12h; Reflux;

DOI:10.1055/s-2008-1067233

Reference yield: 76.0%

N-butylamine (109-73-9,85404-21-3) + polymeric N-propargyloxycarbonyl-O-succinimide → butylcarbamic acid prop-2-ynyl ester (76114-73-3)

Guidance literature:

In dichloromethane; at 40 ℃; for 24h;

DOI:10.1055/s-2003-38726

upstream raw materials:

N-butylamine

propargyl alcohol

Methyl N-n-butylthiocarbamate

propargyl chloroformate

Downstream raw materials:

butylcarbamic acid 1-(3,4-dichlorophenyl)-1,2,3-triazol-4-ylmethyl ester

butyl-carbamic acid 1-benzyl-1H-[1,2,3]triazol-4-ylmethyl ester

3-iodo-2-propynyl butyl carbamate

Refernces

• 1、 Degani, Iacopo,Fochi, Rita,Magistris, Claudio. "An easy and efficient one-step procedure for the preparation of alkyl and aryl alkylcarbamates from S-methyl N-alkylthiocarbamates". experimental part. p. 2919 - 2924. Retrieved 2009/04/06.
• 2、 Joshi, Uday M.,Patkar, Laxmikant N.,Rajappa, Srinivasachari. "Concomitant Desulfurization and Transesterification of Alkyl Thionocarbamates". . p. 33 - 39. Retrieved 2007/10/03.