(2S)-2-methylhexanoic acid

Base Information

• Chemical Name: (2S)-2-methylhexanoic acid
• CAS No.: 49642-51-5
• Molecular Formula: C7H14O2
• Molecular Weight: 130.187
• European Community (EC) Number: 807-251-2
• DSSTox Substance ID: DTXSID10426454
• Nikkaji Number: J58.966G
• Wikidata: Q61703492
• Mol file: 49642-51-5.mol

Synonyms:(2S)-2-methylhexanoic acid;49642-51-5;(S)-2-METHYLHEXANOIC ACID;(2S)-2-methylhexanoic acid >90%ee;QSPL 153;SCHEMBL1516556;(S)-2-METHYLHEXANOICACID;DTXSID10426454;CVKMFSAVYPAZTQ-LURJTMIESA-N;AKOS024255695;DK-0719;CS-0452966;EN300-253932;Q61703492;Z1198154530

Chemical Property of (2S)-2-methylhexanoic acid

Chemical Property:

• PSA: 37.30000
• LogP: 1.89730
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 88.9

Purity/Quality:

99% ^*data from raw suppliers

(2S)-2-METHYLHEXANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)C(=O)O
• Isomeric SMILES: CCCC[C@H](C)C(=O)O

Technology Process of (2S)-2-methylhexanoic acid

There total 20 articles about (2S)-2-methylhexanoic acid 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: 96.7%

2-methylhexanoic acid (4536-23-6) → (R)-(-)-2-methylhexanoic acid (51703-97-0) + (S)-(+)-2-methylhexanoic acid (49642-51-5)

Guidance literature:

(rac)-2-methylhexanoic acid; With ((R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol); In acetone;

With hydrogenchloride; In diethyl ether; optical yield given as %ee;

DOI:10.1002/anie.201106055

Reference yield:

3-(2-methylhexanoyloxy)-4-nitrobenzoic acid (1357303-91-3) → (R)-(-)-2-methylhexanoic acid (51703-97-0) + (S)-(+)-2-methylhexanoic acid (49642-51-5) + 3-hydroxy-4-nitro-benzoic acid (619-14-7)

Guidance literature:

With tris hydrochloride; sodium chloride; calcium chloride; In water; acetonitrile; at 25 ℃; for 96h; pH=8; Enzymatic reaction;

DOI:10.1590/S0103-50532011000200016

Reference yield:

1-iodo-butane (542-69-8) + propionic acid anhydride (123-62-6) → 2-Methyl-hexanoic acid (4536-23-6,22160-12-9,49642-51-5,51703-97-0)

Guidance literature:

Multistep reaction;

DOI:10.1016/S0040-4039(01)95111-1

upstream raw materials:

1-iodo-butane

(S)-1-<2-(1-Hydroxy-1-methylethyl)pyrrolidin-1-yl>propan-1-on

2-methylhexanoic acid

(R)-(-)-3-methyl-1-phenyl-1-heptene

Downstream raw materials:

(S)-1-bromo-2-methylhexane

(S)-5-Methyldecane

(S)-2-methyl-N-phenylhexanamide

(2S)-2-methyl-1-hexanol

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