N-Butyl propiolate

Base Information

• Chemical Name: N-Butyl propiolate
• CAS No.: 31952-24-6
• Molecular Formula: C7H10 O2
• Molecular Weight: 126.155
• Hs Code.: 2916190090
• DSSTox Substance ID: DTXSID60463617
• Nikkaji Number: J776.614I
• Wikidata: Q82288589
• Mol file: 31952-24-6.mol

Synonyms:N-BUTYL PROPIOLATE;Butyl Prop-2-ynoate;31952-24-6;butyl propiolate;SCHEMBL2949592;DTXSID60463617;MVRXKXMBNDEGTE-UHFFFAOYSA-N;AKOS006275082;FT-0693117

Chemical Property of N-Butyl propiolate

Chemical Property:

• PSA: 26.30000
• LogP: 0.96290
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 126.068079557
• Heavy Atom Count: 9
• Complexity: 129

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C#C

Technology Process of N-Butyl propiolate

There total 2 articles about N-Butyl propiolate 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: 61.0%

Propiolic acid (471-25-0) + butan-1-ol (71-36-3) → n-butyl propiolate (31952-24-6)

Guidance literature:

With sulfuric acid; In toluene; at 100 ℃; for 0.666667h;

DOI:10.1002/asia.201800645

Reference yield:

Propiolic acid (471-25-0) → n-butyl propiolate (31952-24-6)

Guidance literature:

(esterification);

DOI:10.1007/BF00861474

Reference yield: 84.0%

n-butyl propiolate (31952-24-6) + salicylaldehyde (90-02-8) → butyl (E)-3-(2-formylphenoxy)acrylate

Guidance literature:

With 4-methyl-morpholine; In dichloromethane; at 0 - 20 ℃; for 2h; Inert atmosphere;

DOI:10.1039/c8ob02761g

upstream raw materials:

Propiolic acid

butan-1-ol

Downstream raw materials:

(E)-3-[Bis-(2-chloro-ethyl)-amino]-acrylic acid butyl ester

C₅H₃(O)CH₃(COOC₄H₉)C(S)NCH₃(C₆H₅)Fe(CO)3

(E)-2-(butoxycarbonyl)vinyl 2-iodobenzoate

Refernces

• 1、 Chen, Huiqing,Xie, Jia,Xing, Dong,Wang, Jinping,Tang, Jie,Yi, Zhengfang,Xia, Fei,Qiu, Wen-Wei,Yang, Fan. "Diastereoselective synthesis of 3,3-disubstituted 3-nitro-4-chromanone derivatives as potential antitumor agents". supporting information. p. 1062 - 1066. Retrieved 2019/02/07.