Propargyl alcohol

Base Information

• Chemical Name: Propargyl alcohol
• CAS No.: 107-19-7
• Molecular Formula: C3H4O
• Molecular Weight: 56.0642
• Hs Code.: Oral rat LD50: 20 mg/kg
• European Community (EC) Number: 203-471-2
• ICSC Number: 0673
• NSC Number: 8804
• UN Number: 1986,2929
• UNII: E920VF499L
• DSSTox Substance ID: DTXSID5021883
• Nikkaji Number: J13B
• Wikipedia: Propargyl_alcohol
• Wikidata: Q903345
• Metabolomics Workbench ID: 51887
• ChEMBL ID: CHEMBL1563026
• Mol file: 107-19-7.mol

Synonyms:1-propyn-3-ol;2-propyn-1-ol;propargyl alcohol;propargyl alcohol, lithium salt;propargyl alcohol, sodium salt

Chemical Property of Propargyl alcohol

Chemical Property:

• Appearance/Colour: clear colourless to slightly yellow liquid
• Vapor Pressure: 10.6mmHg at 25°C
• Melting Point: -53 °C
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 113.6 °C at 760 mmHg
• Flash Point: 36.1 °C
• PSA: 20.23000
• Density: 0.944 g/cm³
• LogP: -0.38810
• Water Solubility.: miscible
• XLogP3: -0.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 56.026214747
• Heavy Atom Count: 4
• Complexity: 38.5
• Transport DOT Label: Flammable Liquid Poison

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): T,N
• Hazard Codes: T:Toxic;;
• Statements: R10:; R23/24/25:; R34:; R43:; R51/53:
• Safety Statements: S26:; S28A:; S36:; S45:; S61:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Other Toxic Gases & Vapors
• Canonical SMILES: C#CCO
• Inhalation Risk: A harmful contamination of the air can be reached very quickly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The vapour is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the liver and kidneys. This may result in impaired functions. Exposure above the OEL could cause death. Medical observation is indicated.

Technology Process of Propargyl alcohol

There total 70 articles about Propargyl alcohol 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: 100.0%

carbon monoxide (201230-82-2) + acetylene (74-86-2,25067-58-7) → propargyl alcohol (107-19-7)

Guidance literature:

With potassium tert-butylate; In tetrahydrofuran; at 0 ℃;

DOI:10.1016/j.bmcl.2004.09.032

Reference yield: 97.0%

tert-Butyldimethyl(prop-2-ynyloxy)silane (76782-82-6) → propargyl alcohol (107-19-7)

Guidance literature:

sulfated SnO₂; In methanol; at 20 ℃; for 0.166667h;

DOI:10.1080/00397910701767056

Reference yield: 95.0%

3-(tetrahydropyran-2'-yloxy)propyne (6089-04-9) → propargyl alcohol (107-19-7)

Guidance literature:

With methanol; at 20 ℃; for 0.5h;

DOI:10.1016/j.molcata.2011.05.025

upstream raw materials:

1,4-dihydroxybut-2-yne

formaldehyd

sodium acetylide

2-chloroallyl alcohol

Downstream raw materials:

5-hydroxymethyl-1(2)H-pyrazole-3-carboxylic acid ethyl ester

Methyl-phenyl-(1-prop-2-ynyloxy-ethyl)-amine

acetaldehyde di-2-propynyl acetal

deca-2,8-diyne-1,10-diol

Refernces

• 1、 Novokshonov,Medvedeva,Mareev. "The influence of the organolithium reagent nature on the possibility of the O→Csp migration of the R3Si group in propynes HC≡CCH2OSiR3". . p. 2264 - 2268. Retrieved 2017.
• 2、 Yamamoto et al.. "-". . p. 386. Retrieved 1954.
• 3、 Kundel, Peter,Berke, Heinz. "Reaktionen eines hydridisch polarisierten Wolframwasserstoff-Komplexes". . p. 353 - 358. Retrieved 1987.
• 4、 Wenner,Reichstein. "-". . p. 24,29, 40. Retrieved 1944.
• 5、 Henne,Greenlee. "-". . p. 484. Retrieved 1945.
• 6、 -. "Method for synthesizing propargyl alcohol". Paragraph 0040-0066. . Retrieved 2021/11/21.
• 7、 Mupparapu, Nagaraju,Lin, Yu-Hsin Cindy,Kim, Tae Ho,Elshahawi, Sherif I.. "Regiospecific Synthesis of Calcium-Independent Daptomycin Antibiotics using a Chemoenzymatic Method". supporting information. p. 4176 - 4182. Retrieved 2021/02/01.