3,5,5-Trimethyl-1-hexanol

Base Information

• Chemical Name: 3,5,5-Trimethyl-1-hexanol
• CAS No.: 3452-97-9
• Deprecated CAS: 140237-16-7,201404-81-1,201404-81-1
• Molecular Formula: C₉H₂₀O
• Molecular Weight: 144.257
• Hs Code.: 29051990
• European Community (EC) Number: 222-376-7
• ICSC Number: 0608
• NSC Number: 97226,83151
• UNII: O5KUD6I57K
• DSSTox Substance ID: DTXSID7029661
• Nikkaji Number: J142.877B
• Wikipedia: 3,5,5-Trimethyl-1-hexanol
• Wikidata: Q2091382
• Metabolomics Workbench ID: 44744
• ChEMBL ID: CHEMBL3187919
• Mol file: 3452-97-9.mol

Synonyms:3,5,5-trimethyl-1-hexanol

Chemical Property of 3,5,5-Trimethyl-1-hexanol

Chemical Property:

• Appearance/Colour: colorless viscous liquid
• Vapor Pressure: 0.119mmHg at 25°C
• Melting Point: < -30oC
• Refractive Index: n20/D 1.432(lit.)
• Boiling Point: 193.999 °C at 760 mmHg
• PKA: 15.13±0.10(Predicted)
• Flash Point: 80 °C
• PSA: 20.23000
• Density: 0.824 g/cm³
• LogP: 2.44110
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 450.1mg/L(20 oC)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 144.151415257
• Heavy Atom Count: 10
• Complexity: 81.2

Purity/Quality:

99.9% ^*data from raw suppliers

3,5,5-Trimethyl-1-hexanol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N,Xi
• Hazard Codes: Xn,N,Xi
• Statements: 36-51/53-52/53-22-36/38
• Safety Statements: 26-61-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Alcohols (
• Canonical SMILES: CC(CCO)CC(C)(C)C
• Inhalation Risk: A harmful contamination of the air will not or will only very slowly be reached on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes and skin. The vapour is irritating to the eyes, skin and respiratory tract.
• Effects of Long Term Exposure: The substance may have effects on the liver and kidneys.
• Uses: 3,5,5-Trimethyl-1-hexanol can be used as a fragrance material and a flavoring agent for food. Synthetic lubricants, additives to lubricating oils, wetting agent, softener in manufacture of various plastics, disinfectants and germicides.

Technology Process of 3,5,5-Trimethyl-1-hexanol

There total 6 articles about 3,5,5-Trimethyl-1-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: 74.0%

3,5,5-trimethyl hexanal (5435-64-3) → isononanol (3452-97-9,140237-84-9,140237-85-0)

Guidance literature:

With formic acid; water; palladium diacetate; tricyclohexylphosphine; In 1,4-dioxane; at 90 ℃; for 6h; chemoselective reaction; Inert atmosphere; Sealed tube;

DOI:10.1080/00397911.2013.804575

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) + synthesis gas → isononanol (3452-97-9,140237-84-9,140237-85-0) + 3,5,5-trimethyl hexanal (5435-64-3)

Guidance literature:

rhodium nonanoate; at 135 ℃; for 3h; under 202520 Torr;

Reference yield:

2,4,4-trimethyl-1-pentene (107-39-1) + carbon monoxide (201230-82-2) → isononanol (3452-97-9,140237-84-9,140237-85-0) + 3,5,5-trimethyl hexanal (5435-64-3)

Guidance literature:

With hydrogen; rhodium; at 135 ℃; for 3h; under 202520 Torr;

upstream raw materials:

2,4,4-trimethyl-1-pentene

3,5,5-trimethyl hexanal

carbon monoxide

methyl 3,5,5-trimethylhexanoate

Downstream raw materials:

mono-3,5,5-trimethylhexyl phthalate

racem.-phthalic acid bis-(3,5,5-trimethyl-hexyl ester)

adipic acid bis-(3,5,5-trimethyl-hexyl ester)

phosphoric acid tris-(3,5,5-trimethyl-hexyl ester)

Refernces

• 1、 Lin, Yang,Zhu, De-Ping,Du, Yi-Ran,Zhang, Rui,Zhang, Suo-Jiang,Xu, Bao-Hua. "Tris(pyrazolyl)borate Cobalt-Catalyzed Hydrogenation of C=O, C=C, and C=N Bonds: An Assistant Role of a Lewis Base". supporting information. p. 2693 - 2698. Retrieved 2019/04/25.
• 2、 -. "MIXTURE OF DIISONONYL ESTERS OF 1,2-CYCLOHEXANEDICARBOXYLIC ACID, METHOD FOR THE PRODUCTION THEREOF AND USE OF THESE MIXTURES". Page/Page column 25-26. . Retrieved 2008/06/13.