4'-Hydroxyheptanophenone

Base Information

• Chemical Name: 4'-Hydroxyheptanophenone
• CAS No.: 14392-72-4
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2914501900
• European Community (EC) Number: 679-992-8
• DSSTox Substance ID: DTXSID40342072
• Nikkaji Number: J307.652K
• Wikidata: Q72484339
• ChEMBL ID: CHEMBL213954
• Mol file: 14392-72-4.mol

Synonyms:4'-Hydroxyheptanophenone;14392-72-4;1-(4-hydroxyphenyl)heptan-1-one;4'-Hydroxy-N-Heptanophenone;1-Heptanone, 1-(4-hydroxyphenyl)-;CHEMBL213954;1-(4-Hydroxyphenyl)-1-heptanone;4-Heptanoylphenol;4-Hydroxy-n-heptanophenone;4-Hydroxyphenyl hexyl ketone;p-hydroxyheptanophenone;4`-Hydroxyheptanophenone;4/'-Hydroxyheptanophenone;4'-Hydroxy Heptanophenone;Hexyl 4-Hydroxyphenyl Ketone;SCHEMBL1751770;DTXSID40342072;BDBM50189958;MFCD00191523;1-(4-Hydroxyphenyl)-1-heptanone #;AKOS002685651;7007-16-1;AC-11539;AS-12398;CS-0152308;FT-0637072;H0864;1-(4-Hydroxyphenyl)-1-heptanone, AldrichCPR;O10293;J-515523

Chemical Property of 4'-Hydroxyheptanophenone

Chemical Property:

• Appearance/Colour: White crystal
• Vapor Pressure: 2.01E-05mmHg at 25°C
• Melting Point: 93ºC
• Boiling Point: 168-169 ºC
• PKA: 8.18±0.15(Predicted)
• Flash Point: 149.8 °C
• PSA: 37.30000
• Density: 1.021 g/cm³
• LogP: 3.54530
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

1-(4-Hydroxyphenyl)heptan-1-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N,Xn
• Statements: 36/37/38-51/53-36-22
• Safety Statements: 26-36/37/39-61

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4'-Hydroxyheptanophenone

There total 15 articles about 4'-Hydroxyheptanophenone 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: 96.0%

Heptanoic acid chloride (2528-61-2) + phenol (108-95-2,27073-41-2) → 4-heptanoylphenol (14392-72-4)

Guidance literature:

With trifluorormethanesulfonic acid; at 0 - 20 ℃; for 1h; regiospecific reaction;

DOI:10.1016/j.tet.2010.11.047

Reference yield: 88.0%

n-octyne (629-05-0) + p-benzoquinone (106-51-4) → 4-heptanoylphenol (14392-72-4)

Guidance literature:

With dipotassium peroxodisulfate; trifluoroacetic acid; In water; acetonitrile; at 25 ℃; for 8h; Irradiation;

DOI:10.1021/acs.joc.9b00855

Reference yield: 83.0%

n-octyne (629-05-0) + phenol (108-95-2,27073-41-2) → 4-heptanoylphenol (14392-72-4)

Guidance literature:

With oxygen; copper(l) chloride; In acetonitrile; at 25 - 28 ℃; for 12h; regioselective reaction; Irradiation;

DOI:10.1021/jacs.6b13113

upstream raw materials:

heptanoic acid phenyl ester

oenanthic acid

phenol

Heptanoic acid chloride

Downstream raw materials:

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

1-(4-hydroxy-phenyl)-heptan-1-ol

1-(3,5-dibromo-4-hydroxy-phenyl)-heptan-1-one

1-[4-(3-tert-Butylamino-2-hydroxy-propoxy)-phenyl]-heptan-1-one