Propyne

Base Information

• Chemical Name: Propyne
• CAS No.: 74-99-7
• Deprecated CAS: 369597-38-6
• Molecular Formula: C3H4
• Molecular Weight: 40.0648
• Hs Code.: 2901299090
• European Community (EC) Number: 200-828-4
• ICSC Number: 0560
• UN Number: 3161,1954
• UNII: 086L40ET1B
• DSSTox Substance ID: DTXSID0026387
• Nikkaji Number: J1.434F,J808.214F
• Wikipedia: Propyne
• Wikidata: Q151446,Q3407647
• Metabolomics Workbench ID: 56896
• ChEMBL ID: CHEMBL116902
• Mol file: 74-99-7.mol

Synonyms:methylacetylene;propyne

Chemical Property of Propyne

Chemical Property:

• Vapor Pressure: 4570mmHg at 25°C
• Melting Point: -102.7 °C(lit.)
• Refractive Index: 1.363
• Boiling Point: -23.2 °C(lit.)
• Flash Point: -51 °C
• PSA: 0.00000
• Density: 0.648 g/cm³
• LogP: 0.63950
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 40.0313001276
• Heavy Atom Count: 3
• Complexity: 26.5
• Transport DOT Label: Flammable Gas

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): F,Xi
• Hazard Codes: F:Flammable;;
• Statements: R11:; R37:
• Safety Statements: S16:; S36:; S38:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Aliphatics, Unsaturated
• Canonical SMILES: CC#C
• Inhalation Risk: On loss of containment this substance can cause suffocation by lowering the oxygen content of the air in confined areas.
• Effects of Short Term Exposure: The substance is irritating to the respiratory tract. Rapid evaporation of the liquid may cause frostbite. Exposure could cause lowering of consciousness.

Technology Process of Propyne

There total 322 articles about Propyne 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: 40.7%

dimethylglyoxal (431-03-8) → dimethylketene (598-26-5) + propene (187737-37-7,13987-01-4,15220-87-8,9003-07-0,676-63-1,25085-53-4) + carbon dioxide (124-38-9,18923-20-1) + methyl vinyl ketone (78-94-4,25038-87-3) + prop-1-yne (74-99-7) + acetylene (74-86-2,25067-58-7)

Guidance literature:

With pyrographite; at -196 ℃; Mechanism;

DOI:10.1021/jo00180a047

Reference yield:

1-bromo-1-propene (590-14-7) + sodium methylate (124-41-4) → hydrogen bromide (10035-10-6,12258-64-9) + prop-1-yne (74-99-7)

Guidance literature:

Reference yield:

1-bromo-1-propene (590-14-7) + sodium ethanolate (141-52-6) → hydrogen bromide (10035-10-6,12258-64-9) + prop-1-yne (74-99-7)

Guidance literature:

upstream raw materials:

furan

pyridine

2-Butynoic acid

methyl bromide

Downstream raw materials:

2,2-dimethyl-1,3-dioxolane

Isopropenyl acetate

acetic anhydride

acetone

Refernces

• 1、 Kakumoto, Terumitsu,Ushirogouchi, Toshiaki,Saito, Ko,Imamura, Akira. "Isomerization of Allene Propyne in Shock Waves and ab Initio Calculations". . p. 183 - 189. Retrieved 1987.
• 2、 Keiser. "". . p. 329. Retrieved 1836.
• 3、 Rosenau, Thomas,Habicher, Wolf Dieter,Chen, Chen-Loung. "Novel tocopherol compounds IV. 5-tocopherylacetic acid and its derivatives". . p. 787 - 798. Retrieved 1996.
• 4、 Nisar, Jan,Awan, Iftikhar A.. "Kinetics of thermal gas-phase decomposition of 2-bromopropene using static system". . p. 1 - 5. Retrieved 2007.
• 5、 Jang, Yujin,Lindsay, Vincent N. G.. "Synthesis of Cyclopentenones with Reverse Pauson-Khand Regiocontrol via Ni-Catalyzed C-C Activation of Cyclopropanone". supporting information. p. 8872 - 8876. Retrieved 2020/12/02.
• 6、 Giltrap, Andrew M.,Haeckl, F. P. Jake,Kurita, Kenji L.,Linington, Roger G.,Payne, Richard J.. "Synthetic Studies Toward the Skyllamycins: Total Synthesis and Generation of Simplified Analogues". . p. 7250 - 7270. Retrieved 2018/06/01.