1-Octanone, 1-(4-hydroxyphenyl)-

Base Information

• Chemical Name: 1-Octanone, 1-(4-hydroxyphenyl)-
• CAS No.: 2589-73-3
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• Hs Code.: 2914501900
• European Community (EC) Number: 219-979-2
• NSC Number: 70991
• UNII: E2E77Z6DUK
• DSSTox Substance ID: DTXSID1062542
• Nikkaji Number: J192.101K
• Wikidata: Q81990096
• ChEMBL ID: CHEMBL213038
• Mol file: 2589-73-3.mol

Synonyms:1-(4-hydroxyphenyl)octan-1-one;4-Octanoylphenol;2589-73-3;4'-Hydroxyoctanophenone;1-Octanone, 1-(4-hydroxyphenyl)-;Octanophenone, 4'-hydroxy-;1-(4-Hydroxyphenyl)-1-octanone;E2E77Z6DUK;CHEMBL213038;NSC-70991;1-[4-hydroxyphenyl]octan-1-one;1-[4-Hydroxyphenyl]-1-octanone;NSC70991;UNII-E2E77Z6DUK;SCHEMBL2720252;DTXSID1062542;EINECS 219-979-2;1-(4-Hydroxyphenyl)-1-octanone #;BDBM50189956;MFCD00082694;NSC 70991;AKOS001116779;NCGC00339067-01;AI3-14815;1-(4-Hydroxyphenyl)-1-octanone AldrichCPR;CS-0065679;FT-0618728;1-(4-Hydroxyphenyl)-1-octanone, AldrichCPR;EN300-18782;AB01330974-02;AN-651/13156650;Z90124786

Chemical Property of 1-Octanone, 1-(4-hydroxyphenyl)-

Chemical Property:

• Vapor Pressure: 7.54E-06mmHg at 25°C
• Melting Point: 59-61°C
• Boiling Point: 365.3°Cat760mmHg
• PKA: 8.16±0.15(Predicted)
• Flash Point: 155.8°C
• PSA: 37.30000
• Density: 1.008g/cm³
• LogP: 3.93540
• Solubility.: Dichloromethane, Diethyl Ether, Ethyl Acetate
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 193

Purity/Quality:

99% ^*data from raw suppliers

4-Octanoylphenol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)C1=CC=C(C=C1)O
• Uses: 4-Octanoylphenol is an intermediate in the synthesis of 4-Octylphenol Monoethoxylate which is widely used as nonionic surfactants.

Technology Process of 1-Octanone, 1-(4-hydroxyphenyl)-

There total 30 articles about 1-Octanone, 1-(4-hydroxyphenyl)- 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: 87.0%

1-nonyne (3452-09-3) + p-benzoquinone (106-51-4) → 1-(4-hydroxyphenyl)octanone (2589-73-3)

Guidance literature:

With dipotassium peroxodisulfate; trifluoroacetic acid; In water; acetonitrile; at 25 ℃; for 7h; Irradiation;

DOI:10.1021/acs.joc.9b00855

Reference yield: 82.0%

4-(oct-1-yn-1-yl)phenol (1414963-52-2) → 1-(4-hydroxyphenyl)octanone (2589-73-3)

Guidance literature:

With iron(III) sulphate monohydrate; acetic acid; at 70 ℃; for 20h; Temperature; regioselective reaction; Mechanism;

DOI:10.1002/adsc.201900633

Reference yield: 64.0%

4-bromo-phenol (106-41-2) + Octanal (124-13-0) → 1-(4-hydroxyphenyl)octanone (2589-73-3)

Guidance literature:

With pyrrolidine; tetrabutylammomium bromide; palladium diacetate; In N,N-dimethyl-formamide; at 100 ℃; for 12h; Molecular sieve; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.05.067

upstream raw materials:

phenyl octanoate

n-octanoic acid chloride

phenol

aluminium trichloride

Downstream raw materials:

nicotinic acid-[1-(4-hydroxy-phenyl)-octylidenehydrazide]

isonicotinic acid-[1-(4-hydroxy-phenyl)-octylidenehydrazide]

2-octylphenol

p-Octylphenol