1-Octanol

Base Information

• Chemical Name: 1-Octanol
• CAS No.: 111-87-5
• Deprecated CAS: 220713-26-8
• Molecular Formula: C8H18O
• Molecular Weight: 130.23
• Hs Code.: 2905161000
• European Community (EC) Number: 203-917-6,271-642-9,606-925-1
• ICSC Number: 1030
• NSC Number: 9823
• UNII: NV1779205D
• DSSTox Substance ID: DTXSID7021940
• Nikkaji Number: J2.459G
• Wikipedia: 1-Octanol
• Wikidata: Q161666
• RXCUI: 1487826
• Metabolomics Workbench ID: 3220
• ChEMBL ID: CHEMBL26215
• Mol file: 111-87-5.mol

Synonyms:1 Octanol;1-Octanol;Alcohol, n-Octyl;n Octanol;n Octyl Alcohol;n-Octanol;n-Octyl Alcohol

Chemical Property of 1-Octanol

Chemical Property:

• Appearance/Colour: colourless liquid
• Melting Point: -15 °C(lit.)
• Refractive Index: n20/D 1.429(lit.)
• Boiling Point: 194.665 °C at 760 mmHg
• PKA: 15.27±0.10(Predicted)
• Flash Point: 81.111 °C
• PSA: 20.23000
• Density: 0.824 g/cm³
• LogP: 2.33920
• Water Solubility.: insoluble
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 130.135765193
• Heavy Atom Count: 9
• Complexity: 43.8

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi:Irritant
• Statements: R36/38:
• Safety Statements: S26:; S37/39:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CCCCCCCCO
• Recent ClinicalTrials: Clinical Trial Characterizing the Bioavailability of 1-Octanol in Adults With Ethanol-responsive Essential Tremor
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes and respiratory tract. The substance is mildly irritating to the skin. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Effects of Long Term Exposure: The substance defats the skin, which may cause dryness or cracking.

Technology Process of 1-Octanol

There total 580 articles about 1-Octanol 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: 66.6%

4-tetrahydrofuran-2-yl-butan-2-ol (3208-43-3,4527-76-8) → 2-butanyltetrahydrofuran (1004-29-1) + octanol (111-87-5)

Guidance literature:

With 1-(4-butylcarboxylic acid)-3-(n-butyl)-imidazolium bis(trifluoromethylsulfonyl)imide; hydrogen; at 120 ℃; for 15h; under 90009 Torr; Reagent/catalyst; Ionic liquid;

Reference yield: 58.6%

4-tetrahydrofuran-2-yl-butan-2-ol (3208-43-3,4527-76-8) → 2-butanyltetrahydrofuran (1004-29-1) + octanol (111-87-5) + di-n-octyl ether (629-82-3)

Guidance literature:

With ruthenium-carbon composite; 1-(4-butylcarboxylic acid)-3-(n-butyl)-imidazolium bis(trifluoromethylsulfonyl)imide; hydrogen; at 150 ℃; for 15h; under 90009 Torr; Reagent/catalyst; Ionic liquid;

Reference yield: 23.5%

furfural (98-01-1) + acetone (67-64-1) → 2-butanyltetrahydrofuran (1004-29-1) + octanol (111-87-5) + di-n-octyl ether (629-82-3)

Guidance literature:

furfural; acetone; With sodium hydroxide; at 20 ℃; for 15h;

With ruthenium-carbon composite; 1-(4-butylcarboxylic acid)-3-(n-butyl)-imidazolium bis(trifluoromethylsulfonyl)imide; hydrogen; at 120 ℃; for 2h; under 90009 Torr; Ionic liquid;

With hydrogen; at 150 ℃; for 60h; under 90009 Torr; Acidic conditions; Ionic liquid;

upstream raw materials:

dioctyl carbonate

1-Iodooctane

carbon dioxide

benzyl alcohol

Downstream raw materials:

2-octyloxyethanol

1-methoxyoctane

C₆H₅B(O-n-C₈H₁₇)2

octyl nicotinate

Refernces

• 1、 Klement, Ingo,Luetjens, Henning,Knochel, Paul. "Oxidation of zinc organometallics prepared by hydrozincation or carbozincation using oxygen". . p. 3161 - 3164. Retrieved 1995.
• 2、 Paris, Timothy J.,Schwartz, Chris,Willand-Charnley, Rachel. "Electrophilic Etherification of α-Heteroaryl Carbanions with Monoperoxyacetals as a Route to Ketene O, O- And N, O-Acetals". . p. 2369 - 2384. Retrieved 2021.
• 3、 Li, Guangyue,Ren, Jie,Wu, Qiaqing,Feng, Jinhui,Zhu, Dunming,Ma, Yanhe. "Identification of a marine NADPH-dependent aldehyde reductase for chemoselective reduction of aldehydes". . p. 17 - 22. Retrieved 2013.
• 4、 Hu, Yating,Zhu, Zhiwei,Gradischnig, David,Winkler, Margit,Nielsen, Jens,Siewers, Verena. "Engineering carboxylic acid reductase for selective synthesis of medium-chain fatty alcohols in yeast". . p. 22974 - 22983. Retrieved 2020.
• 5、 Patra, Pranab K.,Nishide, Kiyoharu,Fuji, Kaoru,Node, Manabu. "Dod-S-Me and methyl 6-morpholinohexyl sulfide (MMS) as new odorless borane carriers". . p. 1003 - 1006. Retrieved 2004.
• 6、 Cambie et al.. "". . p. 919. Retrieved 1978.
• 7、 Guilera, Jordi,Ramirez, Eliana,Iborra, Montserrat,Tejero, Javier,Cunill, Fidel. "Experimental study of chemical equilibria in the liquid-phase reaction between 1-octanol and ethanol to 1-ethoxyoctane". . p. 2076 - 2082. Retrieved 2013.
• 8、 Raber, Douglas J.,Guida, Wayne C.,Shoenberger, Douglas C.. "REDUCTION OF ALDEHYDES AND KETONES WITH TETRAALKYLAMMONIUM BOROHYDRIDES". . p. 5107 - 5110. Retrieved 1981.
• 9、 Horvat, Melissa,Winkler, Margit. "In Vivo Reduction of Medium- to Long-Chain Fatty Acids by Carboxylic Acid Reductase (CAR) Enzymes: Limitations and Solutions". . p. 5076 - 5090. Retrieved 2020.
• 10、 Valand, Jignesh,Dasireddy, Venkata D. B. C.,Singh, Sooboo,Friedrich, Holger B.. "Ternary (Cu, Ni and Co) Nanocatalysts for Hydrogenation of Octanal to Octanol: An Insight into the Cooperative Effect". . p. 525 - 538. Retrieved 2017.