5-tert-Octylsalicylic Acid

Base Information

• Chemical Name: 5-tert-Octylsalicylic Acid
• CAS No.: 16094-35-2
• Molecular Formula: C15H22 O3
• Molecular Weight: 250.338
• Hs Code.: 2918290000
• DSSTox Substance ID: DTXSID60396335
• Wikidata: Q82196992
• Mol file: 16094-35-2.mol

Synonyms:5-tert-Octylsalicylic Acid;16094-35-2;2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)benzoic Acid;5-tert-octylsalicylicacid;Benzoic acid, 2-hydroxy-5-(1,1,3,3-tetramethylbutyl)-;2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzoic acid;SCHEMBL1110466;DTXSID60396335;MFSJUURIAOOSJR-UHFFFAOYSA-N

Chemical Property of 5-tert-Octylsalicylic Acid

Chemical Property:

• Boiling Point: 369.0±35.0 °C(Predicted)
• PKA: 3.35±0.10(Predicted)
• PSA: 57.53000
• Density: 1.073±0.06 g/cm3(Predicted)
• LogP: 3.80420
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 250.15689456
• Heavy Atom Count: 18
• Complexity: 301

Purity/Quality:

5-TERT-OCTYLSALICYLIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)C(=O)O

Technology Process of 5-tert-Octylsalicylic Acid

There total 6 articles about 5-tert-Octylsalicylic 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:

sodium 5-tert-octylsalicylate → 2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzoic acid (16094-35-2)

Guidance literature:

With sulfuric acid; In water; for 2h;

Reference yield:

phenol (108-95-2,27073-41-2) → 2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzoic acid (16094-35-2)

Guidance literature:

Multi-step reaction with 2 steps

1: KOH / 75 - 180 °C

2: xylene / Einleiten von Kohlendioxid und Eintragen von Natrium

With potassium hydroxide; xylene;

DOI:10.1021/ie50347a014

Reference yield:

tert-octylphenol (140-66-9) → 2-hydroxy-5-(1,1,3,3-tetramethylbutyl)benzoic acid (16094-35-2)

Guidance literature:

With xylene; Einleiten von Kohlendioxid und Eintragen von Natrium;

DOI:10.1021/ie50347a014

upstream raw materials:

tert-octylphenol

1,1,3,3-tetramethylbutylphenolate sodium

2,4,4-trimethyl-1-pentene

phenol

Downstream raw materials:

2-acetoxy-5-(1,1,3,3-tetramethyl-butyl)-benzoic acid

Refernces