Musk ketone
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Musk ketone
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CAS No:
81-14-1
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Formula:
C14H18N2O5
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Chemical Name:
Musk ketone
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Synonyms:
Ethanone,1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-;Acetophenone,4′-tert-butyl-2′,6′-dimethyl-3′,5′-dinitro-;1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone;4-Aceto-3,5-dimethyl-2,6-dinitro-tert-butylbenzene;4′-tert-Butyl-2′,6′-dimethyl-3′,5′-dinitroacetophenone;Musk ketone;3,5-Dinitro-4-tert-butyl-2,6-dimethylacetophenone;3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone;2,6 Dimethyl-4-tert-butyl-3,5-dinitroacetophenone;4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone;2,6-Dimethyl-3,5-dinitro-4-tert-butyl acetophenone;NSC 15339;1-tert-Butyl-3,5-dimethyl-2,6-dinitro-4-acetylbenzene;1-(4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one;1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone;1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one
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CAS No:
Description
White to light yellow crystal powde It forms yellowish crystals with a sweet, very
persistent, slightly animal musk odor.Musk ketone is prepared by Friedel–Crafts
acetylation of 1,3-dimethyl-5-tert-butylbenzene and nitration of the resulting 2,6-
dimethyl-4-tert-butylacetophenone with nitric acid.
Musk ketone is widely used as a fixative in blossom and fantasy compositions.
Characteristics
108.71000
3.86
Musk ketone is a light yellow crystalline solid. Insoluble in water. (NTP, 1992)
1.2±0.1 g/cm3
135-139 °C(lit.)
369.0±42.0 °C at 760 mmHg
2 °C
1.548
H2O: <0.1 g/100 mL at 20 ºC
2-8°C
3.00X10-7 mm Hg at 25 deg C
Oral-rat LD50: >10000 mg/kg
Flammable; decomposes by heating to release toxic nitrogen oxide fumes
Sweet, very persistent, slightly animal musk odor
Safety Information
UN16483/PG2
2
11-20/21/22-36-50/53-40
16-36/37-61-60-46
KM5775841
F,Xn,N
Warehouse ventilated, low temperature and dry
Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.
P273-P281-P501
H351-H410
Musk ketone Use and Manufacturing
It is produced by tert-butylation, acetylation and nitration of meta-xylene. When isobutanol is used as the alkylating agent for tert-butylation, the reaction temperature is 50-54°C. The use of isobutylene for alkylation is technologically reasonable. In this case, aluminum trichloride is used as a catalyst, and the resulting 1, 3-dimethyl-5-tert-butylbenzene is purified by vacuum distillation (boiling point It is 85-90℃/0.0016-0.0019MPa). The acetylation uses aluminum trichloride as a catalyst, and the reaction temperature is 58-60°C. Ferric chloride or zinc chloride can also be used, and the reaction temperature is 90-95°C. During the nitration reaction, the nitric acid is first cooled to -8-10°C, then 2, 6-dimethyl-4-tert-butylacetophenone is added, and the reaction is carried out at -5-8°C. The nitrated product was washed with water, and the obtained crude product was recrystallized with ethanol.
Used as a deodorant
Computed Properties
Molecular Weight:294.30
XLogP3:3.7
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:2
Exact Mass:294.12157168
Monoisotopic Mass:294.12157168
Topological Polar Surface Area:109
Heavy Atom Count:21
Complexity:418
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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