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4-Butanoylresorcinol

4-Butanoylresorcinol structure

CAS No:
4390-92-5
Formula:
C10H12O3
Chemical Name:
4-Butanoylresorcinol
Synonyms:
1-Butanone,1-(2,4-dihydroxyphenyl)-;Butyrophenone,2′,4′-dihydroxy-;1-(2,4-Dihydroxyphenyl)-1-butanone;Resobutyrophenone;4-Butanoylresorcinol;NSC 43564;4-Propionyl-1,3-benzenediol
Categories:
Pharmaceutical Intermediates > Bulk Drug Intermediates

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Description

Solid

1-(2,4-Dihydroxyphenyl)-1-butanone is an aromatic ketone.

4-Butanoylresorcinol Basic Attributes

Molecular Weight：

180.2

Exact Mass：

180.20

EC Number：

224-508-9

UNII：

KN887B5Y9H

NSC Number：

43564

DSSTox ID：

DTXSID80195983

Characteristics

PSA：

57.5

XLogP3：

2.5

Appearance：

Solid

Density：

1.2±0.1 g/cm3

Melting Point：

73 °C

Boiling Point：

338.5°C at 760 mmHg

Flash Point：

172.7±16.1 °C

Refractive Index：

1.567

4-Butanoylresorcinol Use and Manufacturing

2.0L four-necked flask was added 165.0g of resorcinol (1.5 mol), then added 1.0L of toluene, n-butyric acid was added 158.6g (1.8 mol), zinc chloride was added with stirring 245.3g (1.8mol).After addition was heated to reflux with stirring, trap water generated by the reaction was separated, the GC trace to complete the reaction.Zinc was separated, the organic phase washed with water, saturated sodium bicarbonate, and concentrated to obtain 241.5g 4- butyryl resorcinol, 89.3percent yield.Resorcinol 1.1 g (0.01 mol), N-butyric acid 1.32 g (0.015 mol), Join with magnetic, reflux condenser, Three-necked thermometer bottle, 1.77 g (0.013 mol) dry anhydrous zinc chloride was slowly added, 120 ° C stirred for 4 h, Stop the reaction. Excess solvent was distilled off under reduced pressure, Poured into 20 mL of ice water, Stirring, Orange-red solid precipitation, Suction filtration, The solid was washed three times with dilute hydrochloric acid, Washed again, Dried to give 2, 4-dihydroxybutanone 1.56 g.

Computed Properties

Molecular Weight:180.20
XLogP3:2.5
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:3
Exact Mass:180.078644241
Monoisotopic Mass:180.078644241
Topological Polar Surface Area:57.5
Heavy Atom Count:13
Complexity:179
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 4390-92-5

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