3,5,5-Trimethylhexyl acetate

Base Information

• Chemical Name: 3,5,5-Trimethylhexyl acetate
• CAS No.: 58430-94-7
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• European Community (EC) Number: 261-245-9
• UNII: 9HMD71U17Z
• DSSTox Substance ID: DTXSID0041270
• Nikkaji Number: J74.802A
• Wikidata: Q2823829
• ChEMBL ID: CHEMBL3188283
• Mol file: 58430-94-7.mol

Synonyms:3,5,5-Trimethylhexyl acetate;58430-94-7;Nonanyl acetate;1-Hexanol, 3,5,5-trimethyl-, acetate;EINECS 261-245-9;3,5,5-Trimethyl-1-hexanol acetate;3,5,5-Trimethylhexan-1-ol acetate;BRN 1758391;UNII-9HMD71U17Z;Acetic Acid 3,5,5-Trimethylhexyl Ester;9HMD71U17Z;1-Hexanol, 3,5,5-trimethyl-, 1-acetate;DTXSID0041270;3,5,5-Trimethyl-1-hexanol, acetate;EC 261-245-9;ACETIC ACID, 3,5,5-TRIMETHYLHEXYL ESTER;4-02-00-00168 (Beilstein Handbook Reference);VANORIS;SCHEMBL113147;3,5,5-trimethyl hexylacetate;3,5,5-Trimethylhexyl=acetate;CHEMBL3188283;DTXCID8021270;3,5,5 - trimethylhexyl acetate;Tox21_301881;MFCD00026336;AKOS015903302;NCGC00255507-01;CAS-58430-94-7;A0982;CS-0453892;Q2823829;W-111150

Chemical Property of 3,5,5-Trimethylhexyl acetate

Chemical Property:

• Appearance/Colour: clear colourless liquid
• Vapor Pressure: 1.36hPa at 25℃
• Melting Point: -26°C (estimate)
• Refractive Index: 1.4200-1.4230
• Boiling Point: 193.2 °C at 760 mmHg
• Flash Point: 79°C
• PSA: 26.30000
• Density: 0,87 g/cm³
• LogP: 3.01190
• Water Solubility.: 19.1mg/L at 20℃
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 156

Purity/Quality:

99.9% ^*data from raw suppliers

3,5,5-Trimethylhexyl Acetate >93.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCOC(=O)C)CC(C)(C)C

Technology Process of 3,5,5-Trimethylhexyl acetate

There total 1 articles about 3,5,5-Trimethylhexyl acetate 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:

2,4,4-trimethyl-1-pentene (107-39-1) + acetic acid (64-19-7,77671-22-8) → 3,5,5-trimethylhexyl acetate (58430-94-7)

Guidance literature:

With hydrogen; cobalt(II) acetate; at 175 - 250 ℃; under 514855 Torr;

DOI:10.1021/ja01133a012

Reference yield:

3,5,5-trimethylhexyl acetate (58430-94-7) → 3,5,5-trimethylhexene-1 (4316-65-8)

Guidance literature:

at 500 ℃;

DOI:10.1039/jr9520001761

upstream raw materials:

2,4,4-trimethyl-1-pentene

acetic acid

Downstream raw materials:

3,5,5-trimethylhexene-1