2-Isopropyl-5-methylhexyl acetate

Base Information

• Chemical Name: 2-Isopropyl-5-methylhexyl acetate
• CAS No.: 40853-55-2
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 2915390090
• European Community (EC) Number: 255-112-4
• DSSTox Substance ID: DTXSID40961267
• Nikkaji Number: J236.320H
• Mol file: 40853-55-2.mol

Synonyms:2-Isopropyl-5-methylhexyl acetate;40853-55-2;tetrahydrolavandulyl acetate;(5-methyl-2-propan-2-ylhexyl) acetate;Acetic Acid 2-Isopropyl-5-methylhexyl Ester;ACETICACID2-ISOPROPYL-5-METHYLHEXYLESTER;EINECS 255-112-4;5-methyl-2-(propan-2-yl)hexyl acetate;1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate;SCHEMBL4209201;QLFSGYMLVZGFJT-UHFFFAOYSA-;DTXSID40961267;MFCD00129077;AKOS025295306;1-Hexanol, 2-isopropyl-5-methyl-, acetate;A1149;D88387

Chemical Property of 2-Isopropyl-5-methylhexyl acetate

Chemical Property:

• Refractive Index: 1.4260-1.4280
• Boiling Point: 212.4 °C at 760 mmHg
• Flash Point: 83.9 °C
• PSA: 26.30000
• Density: 0.866 g/cm³
• LogP: 3.25790
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

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

2-Isopropyl-5-methylhexyl Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCC(COC(=O)C)C(C)C

Technology Process of 2-Isopropyl-5-methylhexyl acetate

There total 4 articles about 2-Isopropyl-5-methylhexyl 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:

lavandulyl acetate (25905-14-0,50373-59-6) → 2-isopropyl-5-methylhexyl acetate (40853-55-2) + dihydrolavandulyl acetate (74912-37-1)

Guidance literature:

With pyridine; potassium diazodicarboxylate; In acetic acid; at 50 ℃; for 81h; Yield given. Yields of byproduct given;

DOI:10.1021/ja00369a044

Reference yield:

3-methylbut-2-enyl acetate (1191-16-8) → 2-isopropyl-5-methylhexyl acetate (40853-55-2)

Guidance literature:

Multi-step reaction with 2 steps

1: aluminum chloride / ethyl acetate / 0.08 h / Ambient temperature

2: potassium azodicarboxylate, pyridine / acetic acid / 81 h / 50 °C

With pyridine; aluminium trichloride; potassium diazodicarboxylate; In acetic acid; ethyl acetate;

DOI:10.1021/ja00369a044

Reference yield:

→ 2-isopropyl-5-methylhexyl acetate (40853-55-2)

Guidance literature:

With platinum(IV) oxide; acetic acid; Hydrogenation;

upstream raw materials:

2-isopropyl-5-methylhexan-1-ol

lavandulyl acetate

3-methylbut-2-enyl acetate

Refernces