4-Hydroxy-3,5-diisopropylbenzoic Acid

Base Information

• Chemical Name: 4-Hydroxy-3,5-diisopropylbenzoic Acid
• CAS No.: 13423-73-9
• Molecular Formula: C13H18O3
• Molecular Weight: 222.284
• Hs Code.: 2918290000
• UNII: 79DU6CB34N
• DSSTox Substance ID: DTXSID30158604
• Nikkaji Number: J83.353C
• Wikidata: Q27266749
• Mol file: 13423-73-9.mol

Synonyms:4-Hydroxy-3,5-diisopropylbenzoic Acid;13423-73-9;3,5-Diisopropyl-4-hydroxybenzoic acid;4-hydroxy-3,5-di(propan-2-yl)benzoic acid;BRN 2582789;4-Hydroxy-3,5-bis(1-methylethyl)benzoic Acid;Benzoic acid, 4-hydroxy-3,5-bis(1-methylethyl)-;UNII-79DU6CB34N;79DU6CB34N;BENZOIC ACID, 3,5-DIISOPROPYL-4-HYDROXY-;MFCD00490203;Propofol 4-Carboxylic Acid;Propofol Impurity N;SCHEMBL4319072;US9676786, example 5;DTXSID30158604;BDBM198936;BCP33998;STL164076;4-Hydroxy-3,5-diisopropylbenzoicAcid;AKOS005363655;4-hydroxy-3,5-diisopropyl benzoic acid;AS-75752;LS-37119;PROPOFOL IMPURITY N [EP IMPURITY];SY083630;CS-0154316;FT-0674082;F53733;Q27266749

Chemical Property of 4-Hydroxy-3,5-diisopropylbenzoic Acid

Chemical Property:

• Vapor Pressure: 2.69E-05mmHg at 25°C
• Melting Point: 146 °C
• Boiling Point: 343.5°Cat760mmHg
• PKA: 4.65±0.10(Predicted)
• Flash Point: 175.7°C
• PSA: 57.53000
• Density: 1.108g/cm³
• LogP: 3.33720
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Heated), Ethyl Acetate (Slightly), Methanol (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 230

Purity/Quality:

99%, ^*data from raw suppliers

Propofol4-CarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC(=CC(=C1O)C(C)C)C(=O)O
• Uses: Propofol 4-Carboxylic acid is a related compound of Propofol (P829750), as an antioxidant. Propofol 4-Carboxylic Acid (Propofol EP Impurity N) is a related compound of Propofol (P829750), as an antioxidant.

Technology Process of 4-Hydroxy-3,5-diisopropylbenzoic Acid

There total 7 articles about 4-Hydroxy-3,5-diisopropylbenzoic 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: 84.0%

isopropyl alcohol (67-63-0,8013-70-5) + 4-hydroxy-benzoic acid (99-96-7) → 4-hydroxy-3,5-diisopropylbenzoic acid (13423-73-9)

Guidance literature:

With sulfuric acid; In water; at 5 - 60 ℃; Large scale;

DOI:10.1021/op400300t

Reference yield: 68.0%

3,5-diisopropyl-4-hydroxybenzaldehyde (10537-86-7) → 4-hydroxy-3,5-diisopropylbenzoic acid (13423-73-9)

Guidance literature:

With sodium chlorite; sodium dihydrogenphosphate; 2-methyl-but-2-ene; In tetrahydrofuran; water; butan-1-ol; at 20 ℃; for 16h;

Reference yield: 60.0%

methyl 4-hydroxylbenzoate (99-76-3,156291-94-0) + isopropyl alcohol (67-63-0,8013-70-5) → 4-hydroxy-3,5-diisopropylbenzoic acid (13423-73-9)

Guidance literature:

With sulfuric acid; In water; at 0 - 70 ℃; Large scale;

upstream raw materials:

carbon dioxide

2,6-diisopropylphenol

isopropyl alcohol

4-hydroxy-benzoic acid

Downstream raw materials:

4-Allyloxy-3.5-diisopropyl-benzoesaeure-aethylester

4-Allyloxy-3.5-diisopropyl-benzonitril

4-Allyloxy-3.5-diisopropyl-benzamid

2,6-diisopropylphenol

Refernces

• 1、 -. "PROCESS FOR THE PREPARATION OF PROPOFOL". Page/Page column 10. . Retrieved 2021/10/02.
• 2、 -. "Preparation method of propofol and structural analogues of propofol". Paragraph 0092; 0093. . Retrieved 2017/08/28.