2-Octyn-1-ol

Base Information

• Chemical Name: 2-Octyn-1-ol
• CAS No.: 20739-58-6
• Molecular Formula: C8H14O
• Molecular Weight: 126.199
• Hs Code.: 29052900
• European Community (EC) Number: 606-616-1
• NSC Number: 203012
• UNII: 4TJB33AE5Q
• DSSTox Substance ID: DTXSID80174814
• Nikkaji Number: J126.447H
• Wikidata: Q64355084
• Mol file: 20739-58-6.mol

Synonyms:2-Octyn-1-ol;Oct-2-yn-1-ol;20739-58-6;NSC-203012;2-Octynol;2-octyne-1-ol;NSC203012;4TJB33AE5Q;2-Octyn-1-ol, 97%;SCHEMBL329713;DTXSID80174814;MFCD00039542;AKOS015898915;NSC 203012;AS-56495;CS-0320711;FT-0613250;O0493;D91880;A814852;J-013571

Chemical Property of 2-Octyn-1-ol

Chemical Property:

• Appearance/Colour: Clear colorless to slightly yellow liquid
• Vapor Pressure: 1.3mmHg at 25°C
• Melting Point: -18°C
• Refractive Index: n20/D 1.4560(lit.)
• Boiling Point: 152.5 °C at 760 mmHg
• PKA: 13.11±0.10(Predicted)
• Flash Point: 51.7 °C
• PSA: 20.23000
• Density: 0.892 g/cm³
• LogP: 1.56240
• Storage Temp.: 2-8°C
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 126.104465066
• Heavy Atom Count: 9
• Complexity: 104

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Octyn-1-ol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,Xn
• Hazard Codes: Xi,Xn
• Statements: 22-36/37/38
• Safety Statements: 37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCC#CCO
• Uses: 2-Octyn-1-ol is used as a possible descriptor for toxicity prediction through electrophilicity. This compound is also found in Ixora pavetta Vahl. which is a small tree that is used for treatment of diarrhea, dysentery, urinary disorder, leukorrheavernal diseases and sedative.

Technology Process of 2-Octyn-1-ol

There total 30 articles about 2-Octyn-1-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: 100.0%

oct-2-ynal (1846-68-0) → 2-octyn-1-ol (20739-58-6)

Guidance literature:

With zirconium(IV) tetraisopropoxide 2-propanol; 4 Angstroem MS; 1,1'-bi-2-naphthol; In isopropyl alcohol; toluene; at 20 ℃; for 3h;

DOI:10.1016/S0040-4039(01)01276-X

Reference yield: 99.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + 1-Heptyne (628-71-7) → 2-octyn-1-ol (20739-58-6)

Guidance literature:

1-Heptyne; With n-butyllithium; In tetrahydrofuran; at -78 ℃; for 1h;

formaldehyd; In tetrahydrofuran; at -78 - 20 ℃; for 26h;

DOI:10.1002/ejoc.200700930

Reference yield: 98.0%

2-(oct-2-yn-1-yloxy)tetrahydro-2H-pyran (36602-98-9) → 2-methoxytetrahydropyran (6581-66-4) + 2-octyn-1-ol (20739-58-6)

Guidance literature:

With methanol; DOWEX 50 W-X₂ cation exchange resin; at 40 ℃; for 2h;

upstream raw materials:

n-butyl magnesium bromide

4-chlorobut-2-yn-1-ol

formaldehyd

1-Heptyne

Downstream raw materials:

1-bromooct-2-yne

(E)-1-bromo-oct-2-ene

(trans-Oct-2-enyl) phenyl sulfide

(cis-Oct-2-enyl) phenyl sulfide

Refernces

• 1、 Kuwahara,Sakuma. "Syntheses of alarm pheromone analogues of the mold mite, Tyrophagus putrescentiae, and their biological activities". . p. 1855 - 1860. Retrieved 1982.
• 2、 Dodo, Kosuke,Sato, Ayato,Tamura, Yuki,Egoshi, Syusuke,Fujiwara, Koichi,Oonuma, Kana,Nakao, Shuhei,Terayama, Naoki,Sodeoka, Mikiko. "Synthesis of deuterated γ-linolenic acid and application for biological studies: Metabolic tuning and Raman imaging". supporting information. p. 2180 - 2183. Retrieved 2021/03/09.
• 3、 Hamada, Shohei,Sugimoto, Koichi,Elboray, Elghareeb E.,Kawabata, Takeo,Furuta, Takumi. "Chemoselective Oxidation of p-Methoxybenzyl Ethers by an Electronically Tuned Nitroxyl Radical Catalyst". supporting information. p. 5486 - 5490. Retrieved 2020/07/24.