4-Pentyn-2-ol

Base Information

• Chemical Name: 4-Pentyn-2-ol
• CAS No.: 2117-11-5
• Molecular Formula: C5H8 O
• Molecular Weight: 84.1179
• Hs Code.: 29052990
• European Community (EC) Number: 218-321-1,271-397-8
• UNII: B5447322HJ
• DSSTox Substance ID: DTXSID2022175
• Nikkaji Number: J123.977E
• Wikidata: Q27274382
• Mol file: 2117-11-5.mol

Synonyms:4-Pentyn-2-ol;2117-11-5;Pent-4-yn-2-ol;4-Pentyne-2-ol;EINECS 218-321-1;1-methyl-3-butyn-1-ol;(+-)-4-pentyn-2-ol;(+/-)-4-Pentyn-2-ol;B5447322HJ;(R,S)-4-Pentyn-2-ol;4-hydroxypentyne;pentyne-4-ol;1-pentyn-4-ol;4-pentin-2-ol;4-HYDROXY-1-PENTYNE;DTXSID2022175;UNII-B5447322HJ;(RS)-1-PENTYN-4-OL;(RS)-4-PENTYN-2-OL;4-Pentyn-2-ol, >=98%;NONADECANOICACIDN-METHYLAMIDE;1-METHYL-3-BUTYNYL ALCOHOL;MFCD00004555;AKOS009157029;LS-184916;FT-0694735;P0818;EN300-102404;F16209;J-013897;Q27274382;Z969111576;68553-81-1

Chemical Property of 4-Pentyn-2-ol

Chemical Property:

• Appearance/Colour: Clear colorless to pale yellow liquid
• Vapor Pressure: 5.35mmHg at 25°C
• Melting Point: -24.1°C (estimate)
• Refractive Index: n20/D 1.438(lit.)
• Boiling Point: 126.5°Cat760mmHg
• PKA: 14.29±0.20(Predicted)
• Flash Point: 37.2°C
• PSA: 20.23000
• Density: 0.907g/cm³
• LogP: 0.39050
• Storage Temp.: Flammables area
• Solubility.: Miscible with chloroform and ethyl acetate.
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 84.057514874
• Heavy Atom Count: 6
• Complexity: 67.3

Purity/Quality:

97% ^*data from raw suppliers

4-Pentyn-2-ol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: UVCB
• Canonical SMILES: CC(CC#C)O
• Uses: 4-PENTYN-2-OL is used in QSAR studies pertaining to toxicity levels of organic compounds in environmental situations. 4-Pentyn-2-ol is used in Quantitative structure activity relationship (QSAR) studies pertaining to toxic levels of organic compounds in environmental situations. It is also used in the preparation of Fischer-type rhenium(III) benzoyldiazenido-2-oxacyclocarbenes. Further, it is used in the preparation of C-aryl glycosides by undergoing cycloaddition reaction with an aryl nitrile oxide.

Technology Process of 4-Pentyn-2-ol

There total 15 articles about 4-Pentyn-2-ol 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: 86.0%

cyclohexanone O-(5-(triisopropylsilyl)pent-4-yn-2-yl) oxime → 4-pentyn-2-ol (2117-11-5)

Guidance literature:

cyclohexanone O-(5-(triisopropylsilyl)pent-4-yn-2-yl) oxime; With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 48h; Inert atmosphere;

With tetrabutyl ammonium fluoride; at 20 ℃; for 1h;

Reference yield: 73.0%

acetaldehyde (75-07-0,9002-91-9) + propargyl bromide (106-96-7) → 4-pentyn-2-ol (2117-11-5)

Guidance literature:

With magnesium; mercury dichloride; In diethyl ether; at 0 ℃;

DOI:10.1016/0040-4039(88)85219-5

Reference yield:

methyloxirane (75-56-9,16033-71-9) + lithium acetylide (70277-75-7) → 4-pentyn-2-ol (2117-11-5)

Guidance literature:

In tetrahydrofuran; N,N,N,N,N,N-hexamethylphosphoric triamide;

DOI:10.1246/cl.1977.959

upstream raw materials:

propargyl magnesium bromide

acetaldehyde

propargyl bromide

sodium acetylide

Downstream raw materials:

(R,S)-4-Heptyn-2-ol

1,1-Diphenyl-2-hexin-1,5-diol

1-<1-Methyl-butin-(3)-yloxy>-1-phenoxy-aethan

2-methylhept-3-yne-2,6-diol