2-Hexanol

Base Information

• Chemical Name: 2-Hexanol
• CAS No.: 626-93-7
• Deprecated CAS: 20281-86-1
• Molecular Formula: C6H14 O
• Molecular Weight: 102.177
• European Community (EC) Number: 210-971-4
• ICSC Number: 0488
• NSC Number: 3706
• UN Number: 2053,2282
• UNII: 9CDT0V6T4P
• DSSTox Substance ID: DTXSID30893088
• Nikkaji Number: J1.693D
• Wikipedia: 2-Hexanol
• Wikidata: Q77003
• Metabolomics Workbench ID: 3325
• ChEMBL ID: CHEMBL45425
• Mol file: 626-93-7.mol

Synonyms:(?à)-1-Methyl-1-pentanol; (?à)-2-Hexanol; 2-Hydroxyhexane;DL-Hexan-2-ol; NSC 3706

Chemical Property of 2-Hexanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -23 °C
• Boiling Point: 136 C
• PKA: 15.31±0.20(Predicted)
• Flash Point: 41 C
• PSA: 20.23000
• Density: 0.81 g/mL at 25 °C(lit.)
• LogP: 1.55740
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 102.104465066
• Heavy Atom Count: 7
• Complexity: 35.2

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s): R10:Flammable.
• Hazard Codes: R10:Flammable.
• Statements: R10:Flammable.
• Safety Statements: S16:Keep away from sources of ignition - No smoking.

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCC(C)O
• Inhalation Risk: No indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the skin. The substance may cause effects on the central nervous system.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking. The substance may have effects on the nervous system. This may result in peripheral neuropathy.

Technology Process of 2-Hexanol

There total 186 articles about 2-Hexanol 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: 88.5%

5-hydroxymethyl-2-furfuraldehyde (67-47-0) → 2,5-dimethyltetrahydrofuran (1003-38-9) + 2,5-dimethylfuran (625-86-5) + n-hexan-2-ol (626-93-7)

Guidance literature:

With hydrogen; In 1,4-dioxane; at 180 ℃; for 15h; under 11251.1 Torr; Temperature; Sealed tube;

DOI:10.1039/c4ra09550b

Reference yield: 73.0%

2,5-dimethylfuran (625-86-5) → 2,5-dimethyltetrahydrofuran (1003-38-9) + n-hexan-2-ol (626-93-7)

Guidance literature:

With 5% active carbon-supported ruthenium; isopropyl alcohol; at 80 ℃; for 2h; under 16274.9 Torr; Reagent/catalyst;

DOI:10.1002/cssc.201600681

Reference yield: 71.0%

hypochlorous acid 1-methyl-pentyl ester (40137-10-8) → 2,5-dimethyltetrahydrofuran (1003-38-9) + n-hexan-2-ol (626-93-7) + n-hexan-2-one (591-78-6) + 5-chlorohexan-2-ol (52355-86-9)

Guidance literature:

With sodium hydrogencarbonate; iron(II) sulfate; In tetrachloromethane; Ambient temperature; protected from the light;

DOI:10.1016/0040-4020(81)85021-1

upstream raw materials:

oxirane

1,4-dioxane

diethyl ether

dibutylmagnesium

Downstream raw materials:

methacrylic acid-(1-methyl-pentyl ester)

(hexan-2-yloxy)trimethylsilane

2-chlorohexane

2,3-hexanedione

Refernces

• 1、 Drago, Russell S.,Zuzich, Anne,Nyberg, Eric D.. "IVESTIGATIONS OF THE MECHANISM OF THE Rh/Cu- AND Rh-CATALYZED OXIDATION OF TERMINAL OLEFINS WITH O2". . p. 2898 - 2903. Retrieved 1985.
• 2、 Kato, Chika Nozaki,Unno, Wataru,Kato, Sakie,Ogasawara, Tsukasa,Kashiwagi, Toshifumi,Uno, Hidemitsu,Suzuki, Kosuke,Mizuno, Noritaka. "Organozirconium Complex with Keggin-Type Mono-Aluminum-Substituted Silicotungstate: Synthesis, Molecular Structure, and Catalytic Performance for Meerwein–Ponndorf–Verley Reduction". . p. 2119 - 2128. Retrieved 2016.
• 3、 Chen, Yuxin,He, Runxia,Liu, Quansheng,Yao, Xuefeng,Zhou, Huacong. "A novel and efficient N-doping carbon supported cobalt catalyst derived from the fermentation broth solid waste for the hydrogenation of ketones via Meerwein–Ponndorf–Verley reaction". . . Retrieved 2021/12/10.
• 4、 Ma, Ning,Song, Yong,Han, Feng,Waterhouse, Geoffrey I. N.,Li, Yan,Ai, Shiyun. "Multifunctional NiCoTi?Catalyst Derived from Layered Double Hydroxides for Selective Hydrogenation of 5-Hydroxymethylfurfural to 2,5-Dimethylfuran". . p. 517 - 525. Retrieved 2020/07/28.