1-Methylheptyl acetate

Base Information

• Chemical Name: 1-Methylheptyl acetate
• CAS No.: 2051-50-5
• Deprecated CAS: 74112-36-0
• Molecular Formula: C₁₀H₂₀O₂
• Molecular Weight: 172.268
• European Community (EC) Number: 259-195-8,218-123-5
• NSC Number: 65620
• UNII: 5ZRY6M2NLV
• DSSTox Substance ID: DTXSID10862818
• Nikkaji Number: J126.504K
• Mol file: 2051-50-5.mol

Synonyms:1-Methylheptyl acetate;2-Octyl acetate;2-Octanol, 2-acetate;2-Acetoxyoctane;2051-50-5;octan-2-yl acetate;2-Octanol, acetate;sec-Octyl acetate;Acetic acid, sec-octyl ester;2-Methylheptyl acetate;NSC 65620;5ZRY6M2NLV;54515-77-4;EINECS 218-123-5;EINECS 259-195-8;NSC-65620;AI3-01981;UNII-5ZRY6M2NLV;UNII-7WE7PHE2FP;7WE7PHE2FP;SCHEMBL30342;DTXSID10862818;(+/-)-2-ACETOXYOCTANE;NSC65620;AS-78237;D92937

Chemical Property of 1-Methylheptyl acetate

Chemical Property:

• Melting Point: -65.75°C (estimate)
• Refractive Index: 1.4063 (estimate)
• Boiling Point: 195.7°Cat760mmHg
• Flash Point: 71.4°C
• PSA: 26.30000
• Density: 0.872g/cm³
• LogP: 2.90840
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 121

Purity/Quality:

98% ^*data from raw suppliers

2-Octanol,2-acetate 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)OC(=O)C

Technology Process of 1-Methylheptyl acetate

There total 59 articles about 1-Methylheptyl 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: 100.0%

rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + acetic anhydride (108-24-7) → 2-Octyl acetate (74112-36-0,2051-50-5)

Guidance literature:

With dmap; In ethyl acetate;

DOI:10.1016/j.tetasy.2009.02.008

Reference yield: 99.0%

Isopropenyl acetate (108-22-5) + rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) → 2-Octyl acetate (74112-36-0,2051-50-5)

Guidance literature:

With Cp*2Sm(THF)2; cyclohexanone oxime acetate; In toluene; for 0.1h; Ambient temperature;

DOI:10.1021/jo971204+

Reference yield: 99.0%

rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + acetic acid (64-19-7,77671-22-8) → 2-Octyl acetate (74112-36-0,2051-50-5)

Guidance literature:

With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran;

DOI:10.1016/j.tetlet.2006.05.070

upstream raw materials:

Ketene

rac-octan-2-ol

acetic acid

2-octene

Downstream raw materials:

(S)-2-Octanol

(R)-Octan-2-ol

2-octyl nitrate

oenanthic acid