2-Octanol, acetate, (S)-

Base Information

• Chemical Name: 2-Octanol, acetate, (S)-
• CAS No.: 3540-05-4
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• UNII: SLE7D45YWE
• Nikkaji Number: J1.292.198E
• Mol file: 3540-05-4.mol

Synonyms:(+)-2-Octyl acetate;SLE7D45YWE;2-Octyl acetate, (+)-;(S)-1-Methylheptyl acetate;2-Octyl acetate, (2S)-;(2S)-2-Octanol 2-acetate;2-Octanol, acetate, (S)-;UNII-SLE7D45YWE;acetic acid (s)-(+)-1-methyl-heptyl ester;3540-05-4;(s)-2-octanol acetate;SCHEMBL4600747

Chemical Property of 2-Octanol, acetate, (S)-

Chemical Property:

• 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:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCC(C)OC(=O)C
• Isomeric SMILES: CCCCCC[C@H](C)OC(=O)C

Technology Process of 2-Octanol, acetate, (S)-

There total 11 articles about 2-Octanol, acetate, (S)- 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: 42.0%

Isopropenyl acetate (108-22-5) + rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) → (R)-Octan-2-ol (5978-70-1,113301-48-7,4128-32-9) + (S)-1-methylheptyl acetate (3540-05-4)

Guidance literature:

With Candida antarctica lipase B; sodium carbonate; In i-Pr₂O; optical yield given as %ee; Inert atmosphere; Enzymatic reaction;

DOI:10.1016/j.tet.2010.05.004

Reference yield:

oct-1-en-2-yl acetate (26735-84-2) → rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + (R)-2-octyl acetate (54712-18-4) + (S)-1-methylheptyl acetate (3540-05-4) + hexyl-methyl-ketone (111-13-7)

Guidance literature:

With Novozym 435; 2,6-dimethyl-4-heptanol; (Ph4C4CO)2H(μ-H)(CO)4Ru2; In toluene; at 70 ℃; for 68h; Title compound not separated from byproducts.; Enzymatic reaction;

DOI:10.1021/ol9914043

Reference yield:

oct-2-en-2-yl acetate → rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + (R)-2-octyl acetate (54712-18-4) + (S)-1-methylheptyl acetate (3540-05-4) + hexyl-methyl-ketone (111-13-7)

Guidance literature:

With Novozym 435; 2,6-dimethyl-4-heptanol; (Ph4C4CO)2H(μ-H)(CO)4Ru2; In toluene; at 70 ℃; for 68h; Title compound not separated from byproducts.; Enzymatic reaction;

DOI:10.1021/ol9914043

upstream raw materials:

(S)-2-octyl chloroformate

potassium thioacetate

oct-1-en-2-yl acetate

2-Octyl acetate

Downstream raw materials:

(S)-2-Octanol

Refernces

• 1、 Sun, Qi,Fu, Chung-Wei,Aguila, Briana,Perman, Jason,Wang, Sai,Huang, Hsi-Ya,Xiao, Feng-Shou,Ma, Shengqian. "Pore Environment Control and Enhanced Performance of Enzymes Infiltrated in Covalent Organic Frameworks". . p. 984 - 992. Retrieved 2018/02/07.
• 2、 Xia, Bo,Cheng, Guilin,Lin, Xianfu,Wu, Qi. "Dynamic double kinetic resolution of amines and alcohols under the cocatalysis of Raney nickel/Candida antarctica lipase B: From concept to application". supporting information. p. 2917 - 2923. Retrieved 2014/05/20.