2-Propynal

Base Information

• Chemical Name: 2-Propynal
• CAS No.: 624-67-9
• Molecular Formula: C3H2 O
• Molecular Weight: 54.0483
• Hs Code.: 2912190090
• European Community (EC) Number: 210-857-4
• UNII: SJ8A65XF7N
• DSSTox Substance ID: DTXSID3060790
• Nikkaji Number: J38.007E
• Wikipedia: Propiolaldehyde
• Wikidata: Q21099676
• Metabolomics Workbench ID: 39043
• ChEMBL ID: CHEMBL722
• Mol file: 624-67-9.mol

Synonyms:propiolaldehyde

Chemical Property of 2-Propynal

Chemical Property:

• Vapor Pressure: 196mmHg at 25°C
• Melting Point: 121-122 °C
• Refractive Index: 1.3963 (estimate)
• Boiling Point: 60°C at 760 mmHg
• Flash Point: 4.8°C
• PSA: 17.07000
• Density: 0.913g/cm³
• LogP: -0.18150
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 54.010564683
• Heavy Atom Count: 4
• Complexity: 54.9

Purity/Quality:

97% ^*data from raw suppliers

2-Propynal(>85%,stabilizedwithHydroquinone) ^*data from reagent suppliers

Safty Information:

• Statements: 10
• Safety Statements: 16

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C#CC=O

Technology Process of 2-Propynal

There total 33 articles about 2-Propynal 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: 95.0%

10-(1-methoxy-2-propynyl)phenothiazine → Propargylic aldehyde (624-67-9) + 10H-phenothiazine (92-84-2)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; at 18 ℃;

DOI:10.1023/A:1012341921034

Reference yield: 91.0%

propargyl alcohol (107-19-7) → Propargylic aldehyde (624-67-9)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; In water; butanone; at 20 - 25 ℃; for 5h;

DOI:10.1055/s-1980-29052

Reference yield: 84.0%

9-(1-methoxy-2-propynyl)carbazole → Propargylic aldehyde (624-67-9) + 9H-carbazole (86-74-8,105184-46-1,97960-57-1)

Guidance literature:

With sulfuric acid; In 1,4-dioxane; at 18 ℃;

DOI:10.1023/A:1012341921034

upstream raw materials:

DL-erythro-pentyne-⁽¹⁾-triol-(3.4.5)

propargyl alcohol

phenyl propargyl sulfide

methyl(propargyl)amine

Downstream raw materials:

3-formylpyrazole

(E)-3-(piperidin-1-yl)acrylaldehyde

5-methyl-1H-pyrazole-3-carboxaldehyde

3-(3-oxapentane-1,5-diyl)aminoacrylaldehyde

Refernces

1,3-Dipolar cycloaddition of trimethylsilyl azide to propynals and dimerization of 1H-1,2,3-triazole-5-carbaldehydes to tricyclic bis-hemiaminals

10.1007/s11178-005-0103-4

The research focuses on the reactions of trimethylsilyl azide with 3-trimethylsilyl-2-propynal and 2-propynal. The study aims to understand the regioselectivity of the addition process and the propensity of 5-formyl-substituted 1,2,3-triazoles to undergo dimerization, forming tricyclic bis-hemiaminals. The experiments involved heating equimolar amounts of the reactants in toluene or tetrahydrofuran, with careful monitoring of the reaction progress using TLC and 1H NMR spectroscopy. The analyses included X-ray analysis to confirm the molecular structure of 4-trimethylsilyl-1H-1,2,3-triazole-5-carbaldehyde, and the examination of the effects of temperature and solvent polarity on dimerization using IR and 1H NMR spectroscopy. The research also explored the potential of these compounds as biologically active substances and energy-rich substances, with previous findings indicating high cytostatic and tuberculostatic activity in related compounds.

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