81-14-1

Basic information

• Product Name: Musk ketone
• Synonyms: 2-Acetyl-5-tert-butyl-4,6-dinitro-1,3-dimethylbenzene;3',5'-Dinitro-4'-tert-butyl-2',6'-dimethylacetophenone;3, 5-Dinitro-4-t-butyl-2, 6-dimethylacetophenone;Ketone Moschus,4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, Musk ketone;Musk ketone,4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, Ketone Moschus;Musk ketone 0;Ketone Moschus >=97.0% (N);1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-ethanon
• CAS NO: 81-14-1
• Molecular Formula: C₁₄H₁₈N₂O₅
• Molecular Weight: 294.3
• EINECS: 201-328-9
• Product Categories: Cosmetics;Food & Feed ADDITIVES;Aromatic Acetophenones & Derivatives (substituted);Organics;KetonesAlphabetic;Analytical Standards;AromaticsAnalytical Standards;Chemical Class;Life Sciences Standards;M;METI - MZChromatography;Natural Compounds;Natural CompoundsAnalytical Standards;Nitro CompoundsChemical Class;OtherMore...Close...
• Mol File: 81-14-1.mol

Chemical Properties

• Melting Point: 135-139 °C(lit.)
• Boiling Point: 436.08°C (rough estimate)
• Flash Point: 2 °C
• Appearance: White to light yellow crystal powder
• Density: 1.2051 (rough estimate)
• Vapor Pressure: 0.000176mmHg at 25°C
• Refractive Index: 1.5110 (estimate)
• Storage Temp.: 2-8°C
• Water Solubility: Insoluble (
• Stability: Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.
• BRN: 2062638
• CAS DataBase Reference: Musk ketone(CAS DataBase Reference)
• NIST Chemistry Reference: Musk ketone(81-14-1)
• EPA Substance Registry System: Musk ketone(81-14-1)

Safety Data

• Hazard Codes: F,Xn,N
• Statements: 11-20/21/22-36-50/53-40
• Safety Statements: 16-36/37-61-60-46
• RIDADR: UN1648 3/PG 2
• WGK Germany: 2
• RTECS: KM5775841
• Hazardous Substances Data: 81-14-1(Hazardous Substances Data)

Usage

Uses

Used in Fragrance Industry:
Musk ketone is used as a fragrance and fixative in after-shave lotions, perfumes, and other fragrance products. It helps to enhance and prolong the scent of these products.
Used in Perfumery:
Musk ketone is used as a fixative in blossom and fantasy compositions, providing a long-lasting and sweet scent to perfumes.

Preparation

Nitration of the corresponding benzene derivative (Bedoukian, 1967).

Air & Water Reactions

Insoluble in water.

Fire Hazard

Flash point data is not available for Musk ketone, however, Musk ketone is probably combustible.

Flammability and Explosibility

Notclassified

Purification Methods

Purify the ketone by recrystallisation from MeOH. It has a strong odour of musk and is used in perfumery. [Fuson et al. J Org Chem 12 587 1947, Beilstein 7 IV 808.]

InChI:InChI=1/C16H30O/c1-15-12-10-8-6-4-2-3-5-7-9-11-13-16(17)14-15/h15H,2-14H2,1H3

Upstream product

• 2040-10-0 4-tert-butyl-2,6-dimethylacetophenone 
• 98-19-1 5-tert-Butyl-m-xylene 

Relevant articles and documents

Ketone precursors for organoleptic compounds

The invention discloses ketones of formula I: wherein, Y is an optionally substituted alkyl, cycloalkyl, or cycloalkylalkyl, wherein each alkyl group is straight or branched and each alkyl and cycloalkyl group is saturated or unsaturated; R1is hydrogen or a C1-6alkyl group that is substituted, saturated or unsaturated, straight or branched; A is a chromophoric substituted aromatic ring or ring system; n is an integer; and with the proviso that formula I is not 2-ethoxy-1-phenyl-ethanone. These compositions are useful for the delivery of organoleptic compounds, especially of flavors, fragrances, masking agents and antimicrobial compounds.

Non-acid synthesis of nitro musks based on the ozone-mediated nitration using nitrogen dioxide

Three nitro musks, musk xylol 1, musk ketone 2 and musk ambrette 3, were prepared in good to moderate yield by direct polynitration of the respective aromatic materials with nitrogen dioxide in the presence of ozone.