4-Isopropylphenol

Base Information

• Chemical Name: 4-Isopropylphenol
• CAS No.: 99-89-8
• Molecular Formula: C9H12O
• Molecular Weight: 136.194
• Hs Code.: 29071900
• European Community (EC) Number: 202-798-8
• NSC Number: 1888
• UNII: 9F59JOO816
• DSSTox Substance ID: DTXSID5042299
• Nikkaji Number: J43.396I
• Wikipedia: 4-Isopropylphenol
• Wikidata: Q27272471
• Metabolomics Workbench ID: 44881
• ChEMBL ID: CHEMBL29966
• Mol file: 99-89-8.mol

Synonyms:4-isopropylphenol;4-isopropylphenol sodium;4-isopropylphenol, cobalt (2+) salt;p-isopropylphenol;para-isopropylphenol

Chemical Property of 4-Isopropylphenol

Chemical Property:

• Appearance/Colour: white to beige crystalline solid
• Melting Point: 59-62 ºC
• Refractive Index: 1.5228
• Boiling Point: 208.6 °C at 760 mmHg
• PKA: 10.19±0.13(Predicted)
• Flash Point: 95.3 °C
• PSA: 20.23000
• Density: 0.987 g/cm³
• LogP: 2.51560
• Storage Temp.: Store at +2°C to +8°C.
• Water Solubility.: Slightly soluble in water, soluble in ethanol and ethyl ether.
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 136.088815002
• Heavy Atom Count: 10
• Complexity: 90.9

Purity/Quality:

99.9% ^*data from raw suppliers

4-Isopropylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C
• Hazard Codes: C
• Statements: 22-34-43-52/53
• Safety Statements: 26-36/37/39-45-61

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Phenols
• Canonical SMILES: CC(C)C1=CC=C(C=C1)O
• Uses: 4-Isopropylphenol is an Impurity of Propofol (P829750). 4-Isopropylphenol was used in the synthesis of vinyl compounds. It is used as a flavor & fragrance agent in cosmetics.

Technology Process of 4-Isopropylphenol

There total 106 articles about 4-Isopropylphenol 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: 64.0%

aluminium isopropoxide + (-)-menthol (2216-51-5) + phenol (108-95-2,27073-41-2) → 2-(1-methylethyl)phenol (88-69-7) + 4-Isopropylphenol (99-89-8) + isopropoxybenzene (2741-16-4) + 3-isopropylhydroxybenzene (618-45-1)

Guidance literature:

at 120 ℃; for 15h;

DOI:10.1007/s10600-008-9085-0

Reference yield: 57.9%

isopropyl alcohol (67-63-0,8013-70-5) + phenol (108-95-2,27073-41-2) → 2-(1-methylethyl)phenol (88-69-7) + 4-Isopropylphenol (99-89-8) + 5-propylphenol (644-35-9) + 2,6-diisopropylphenol (2078-54-8)

Guidance literature:

With supercritical water; at 399.84 ℃; for 1h; Further Variations:; Time; Kinetics;

DOI:10.1039/b104184n

Reference yield: 37.0%

aluminium isopropoxide + (-)-menthol (2216-51-5) + phenol (108-95-2,27073-41-2) → 2-(1-methylethyl)phenol (88-69-7) + 4-Isopropylphenol (99-89-8) + 3-isopropylhydroxybenzene (618-45-1)

Guidance literature:

at 160 ℃; for 15h;

DOI:10.1007/s10600-008-9085-0

upstream raw materials:

BPA

isopropoxybenzene

4-Isopropylaniline

2-hydroxy-5-isopropylbenzoic acid

Downstream raw materials:

carbamic acid-(4-isopropyl-phenyl ester)

4-isopropyl-phenetole

2-Amino-4-isopropyl-phenol

2-hydroxy-5-isopropylbenzaldehyde

Refernces

• 1、 Frateloreto, Federico,Capocasa, Giorgio,Olivo, Giorgio,Abdel Hady, Karim,Sappino, Carla,Di Berto Mancini, Marika,Levi Mortera, Stefano,Lanzalunga, Osvaldo,Di Stefano, Stefano. "Increasing the steric hindrance around the catalytic core of a self-assembled imine-based non-heme iron catalyst for C-H oxidation". . p. 537 - 542. Retrieved 2021/02/09.
• 2、 -. "Method for hydrolyzing diarylether compound to generate aryl phenol compound". Paragraph 0046-0049. . Retrieved 2021/09/29.