1-(2,4-Dihydroxyphenyl)-1-heptanone

Base Information

• Chemical Name: 1-(2,4-Dihydroxyphenyl)-1-heptanone
• CAS No.: 27883-47-2
• Molecular Formula: C13H18 O3
• Molecular Weight: 222.284
• DSSTox Substance ID: DTXSID60182179
• Nikkaji Number: J1.780.684J
• Wikidata: Q83052831
• ChEMBL ID: CHEMBL4758491
• Mol file: 27883-47-2.mol

Synonyms:1-(2,4-dihydroxyphenyl)-1-heptanone;1-(2,4-dihydroxyphenyl)heptan-1-one;27883-47-2;1-Heptanone, 1-(2,4-dihydroxyphenyl)-;SCHEMBL3655550;CHEMBL4758491;DTXSID60182179;AKOS024355664;AK-087/42718141

Chemical Property of 1-(2,4-Dihydroxyphenyl)-1-heptanone

Chemical Property:

• Vapor Pressure: 3.79E-06mmHg at 25°C
• Boiling Point: 374.7°C at 760 mmHg
• Flash Point: 194.6°C
• PSA: 57.53000
• Density: 1.109g/cm³
• LogP: 3.25090
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 215

Purity/Quality:

1-(2,4-DIHYDROXYPHENYL)-1-HEPTANONE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-(2,4-Dihydroxyphenyl)-1-heptanone

There total 5 articles about 1-(2,4-Dihydroxyphenyl)-1-heptanone 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: 86.0%

n-heptanoic anhydride (626-27-7) + recorcinol (108-46-3) → 1-(2,4-dihydroxyphenyl)-heptan-1-one (27883-47-2)

Guidance literature:

With boron trifluoride diethyl etherate; at 90 ℃; for 16h;

DOI:10.1016/j.bmcl.2020.127528

Reference yield: 62.0%

Heptanoic acid chloride (2528-61-2) + recorcinol (108-46-3) → 1-(2,4-dihydroxyphenyl)-heptan-1-one (27883-47-2)

Guidance literature:

With aluminium trichloride; In nitrobenzene;

Reference yield:

oenanthic acid (111-14-8) + recorcinol (108-46-3) → 1-(2,4-dihydroxyphenyl)-heptan-1-one (27883-47-2)

Guidance literature:

With zinc(II) chloride; at 125 - 140 ℃;

upstream raw materials:

heptanenitrile

recorcinol

oenanthic acid

Heptanoic acid chloride

Downstream raw materials:

1-(4-Hexyloxy-2-hydroxy-phenyl)-heptan-1-one

1-(4-Hexyloxy-2-hydroxy-phenyl)-heptan-1-one oxime

1-(2-Hydroxy-4-methoxy-phenyl)-heptan-1-one oxime

2-hydroxy-4-methoxyphenylheptan-1-one

Refernces

• 1、 -. "Primulin derivative as well as synthesis method and application of primulin derivative". Paragraph 0028. . Retrieved 2018/01/11.
• 2、 Poonam,Prasad, Ashok K,Azim, Abul,Kumar, Rajesh,Jain, Subhash C,Parmar, Virinder S,Olsen, Carl E,Errington, William. "Synthesis and lipase-mediated stereoselective deacetylation of (±)-3-acetoxymethyl-3-alkyl-7-methoxychroman-4-ones". . p. 7395 - 7402. Retrieved 2007/10/03.