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musk ketone

Chemical Structure

General Material Information

Preferred name musk ketone
Trivial Name Musk ketone
Short Description 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone
Formula C14 H18 N2 O5
CAS Number 81-14-1
ECHA Number 201-328-9
FDA UNII 483V3E1L6J
Nikkaji Number J3.856C
Beilstein Number 2062638
MDL MFCD00024271
xLogP3-AA 3.70 (est)
Bio Activity Summary External link
NMR Predictor External link
FDA Mainterm 81-14-1 ; MUSK, KETONE
Synonyms
  • acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-
  • 1-acetyl-4-(tert-butyl)-2,6-dimethyl-3,5-dinitrobenzene
  • 1-(4-tert- butyl-2,6-dimethyl-3,5-dinitro-phenyl)-ethanone
  • 4-tert- butyl-2,6-dimethyl-3,5-dinitroacetophenone
  • 1-(4-tert- butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanon
  • 1-(4-tert- butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
  • 4'-tert- butyl-2',6'-dimethyl-3',3'-dinitroacetophenone
  • 4'-tert- butyl-2',6'-dimethyl-3',5'-dinitroacetophenone
  • 4-tert- butyl-3,5-dinitro-2,6-dimethyl acetophenone
  • 4-tert- butyl-3,5-dinitro-2,6-dimethylacetophenone
  • 1-(4-(tert- butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone
  • 1-[4-(tert- butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one
  • 1-(4-(1,1-dimethyl ethyl)-2,6-dimethyl-3,5-dinitrophenyl) ethanone
  • 2,6-dimethyl-3,5-dinitro-4-tert-butylacetophenone
  • 1-[2,6-dimethyl-4-(2-methyl-2-propanyl)-3,5-dinitrophenyl]ethanone
  • 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl) ethanone
  • 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone
  • 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone
  • 3,5-dinitro-2,6-dimethyl-4-tert-butyl acetophenone
  • 2,6-dinitro-3,5-dimethyl-4-acetyl-tert-butyl benzene
  • ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-
  • ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3, 5-dinitrophenyl]-
  • ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
  • ketone moschus
  • musk ketone extra
  • muskketone
  • 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
  • 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
  • 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)ethan-1-one

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Literature & References

1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:81-14-1
Pubchem (cid):6669
Pubchem (sid):134972653
Publications by Info
MUSK
Publications by PubMed
[Determination of trace musk xylene and musk ketone in aquatic products by multiple adsorption synchronous purification-gas chromatography-mass spectrometry].
Headspace stir bar sorptive extraction followed by thermal desorption and gas chromatography with mass spectrometry to determine musk fragrances in sludge samples without sample pretreatment.
Pilot study on levels of chemical contaminants and porphyrins in Caretta caretta from the Mediterranean Sea.
Development of stir-bar sorptive extraction-thermal desorption-gas chromatography-mass spectrometry for the analysis of musks in vegetables and amended soils.
Analysis of 7 synthetic musks in cream by supported liquid extraction and solid phase extraction followed by GC-MS/MS.
Simultaneous detection and quantification of select nitromusks, antimicrobial agent, and antihistamine in fish of grocery stores by gas chromatography-mass spectrometry.
Comparison of embryo toxicity using two classes of aquatic vertebrates.
[Determination of musk ketone in aquatic products by gas chromatography-mass spectrometry with dispersive solid phase extraction].
Comprehensive monitoring of synthetic musk compounds from freshwater to coastal environments in Korea: with consideration of ecological concerns and bioaccumulation.
Microextraction by packed sorbents combined with surface-enhanced Raman spectroscopy for determination of musk ketone in river water.
Read-across estimates of aquatic toxicity for selected fragrances.
Determination of polycyclic and nitro musks in environmental water samples by means of microextraction by packed sorbents coupled to large volume injection-gas chromatography-mass spectrometry analysis.
[Determination of synthetic nitro-musks in cosmetics by gas chromatography coupled with negative chemical ionization-triple quadrupole mass spectrometry].
[Effects of musk ketone at different concentrations on in vivo migration of exogenous rat bone marrow mesenchymal stem cells].
Determination of synthetic musk compounds in indoor house dust by gas chromatography-ion trap mass spectrometry.
[Determination of five synthetic musks in perfume by headspace solid-phase microextraction and gas chromatography-mass spectrometry].
Spatial and seasonal distribution of synthetic musks in sewage treatment plants of Shanghai, China.
Levels and distribution of synthetic musks and polycyclic aromatic hydrocarbons in sludge collected from Guangdong Province.
Occurrence of synthetic musk fragrances in effluent and non-effluent impacted environments.
The occurrence of synthetic musks in human breast milk in Sichuan, China.
Identification of bound nitro musk-protein adducts in fish liver by gas chromatography-mass spectrometry: biotransformation, dose-response and toxicokinetics of nitro musk metabolites protein adducts in trout liver as biomarkers of exposure.
Levels of synthetic musk fragrances in human milk from three cities in the Yangtze River Delta in Eastern China.
[Occurrence of synthetic musks in human milk samples collected from Beijing].
Transformation products and reaction kinetics of fragrances in advanced wastewater treatment with ozone.
Antitumor and anti-invasive effects of diverse musk-fragrant macrocyclic ketones and their enhancement by hyperthermia.
High-sensitivity analysis of six synthetic musks by ultra-performance liquid chromatography-atmospheric pressure photoionization-tandem mass spectrometry.
Development of a stir bar sorptive extraction and thermal desorption-gas chromatography-mass spectrometry method for determining synthetic musks in water samples.
Assessing combined toxicity of estrogen receptor agonists in a primary culture of rainbow trout (Oncorhynchus mykiss) hepatocytes.
Occurrence of synthetic musk fragrances in human blood from 11 cities in China.
Occurrence of synthetic musks in indoor dust from China and implications for human exposure.
Challenge of false alarms in nitroaromatic explosive detection--a detection device based on surface-enhanced Raman spectroscopy.
Seasonal occurrence and behavior of synthetic musks (SMs) during wastewater treatment process in Shanghai, China.
Synthetic Musk Fragrances in a Conventional Drinking Water Treatment Plant with Lime Softening.
Stir-bar-sorptive extraction and liquid desorption combined with large-volume injection gas chromatography-mass spectrometry for ultra-trace analysis of musk compounds in environmental water matrices.
The interference of nitro- and polycyclic musks with endogenous and xenobiotic metabolizing enzymes in carp: an in vitro study.
Occurrence of endocrine disrupting compounds, pharmaceuticals, and personal care products in the Han River (Seoul, South Korea).
Simultaneous determination of trace polycyclic and nitro musks in water samples using optimized solid-phase extraction by gas chromatography and mass spectrometry.
Inputs and distributions of synthetic musk fragrances in an estuarine and coastal environment; a case study.
Synthetic musks in blood of healthy young adults: relationship to cosmetics use.
Biological transformation, kinetics and dose-response assessments of bound musk ketone hemoglobin adducts in rainbow trout as biomarkers of environmental exposure.
[Toxic effect of musk ketone based on the determinations of wheat (Triticum aestivum) seed germination and root elongation].
Temporal trends of synthetic musk compounds in mother's milk and associations with personal use of perfumed products.
Nitromusk compounds in San Francisco Bay sediments.
Chub (Leuciscus cephalus) as a bioindicator of contamination of the Vltava River by synthetic musk fragrances.
Concentrations of synthetic musk compounds in personal care and sanitation products and human exposure profiles through dermal application.
Synthetic musk fragrances in human milk from the United States.
Emerging pollutants in the North Sea in comparison to Lake Ontario, Canada, data.
Optimization of a sensitive method for the determination of nitro musk fragrances in waters by solid-phase microextraction and gas chromatography with micro electron capture detection using factorial experimental design.
Microwave-assisted solvent extraction of solid matrices and subsequent detection of pharmaceuticals and personal care products (PPCPs) using gas chromatography-mass spectrometry.
Persistent organic pollutants, brominated flame retardants and synthetic musks in fish from remote alpine lakes in Switzerland.
Synthetic musk fragrances in Lake Erie and Lake Ontario sediment cores.
Determination of synthetic musk compounds in sewage biosolids by gas chromatography/mass spectrometry.
Aquatic processes and systems in perspective.
Synthetic musk fragrances in environmental Standard Reference Materials.
Fate of endocrine-disruptor, pharmaceutical, and personal care product chemicals during simulated drinking water treatment processes.
Analysis of neutral nitromusks in incenses by capillary electrophoresis in organic solvents and gas chromatography-mass spectrometry.
Occurrence of synthetic musk fragrances in marine mammals and sharks from Japanese coastal waters.
Simultaneous congener-specific determination of selected organochlorine compounds and nitro musks in human whole blood samples by solid-phase extraction and capillary gas chromatography with electron capture detection.
Estrogenic activity of cosmetic components in reporter cell lines: parabens, UV screens, and musks.
Characterization of allegedly musk-containing medicinal products in Taiwan.
Further solid-phase microextraction-gas chromatography-mass spectrometry applications: "on-fibre" and aqueous photodegradation of nitro musks.
[An experimental study on distribution of musk into the brain through blood brain barrier].
Fatal attraction: synthetic musk fragrances compromise multixenobiotic defense systems in mussels.
Formation of nitro musk adducts of rainbow trout hemoglobin for potential use as biomarkers of exposure.
Synthetic musk toxicity to early life stages of zebrafish (Danio rerio).
Synthetic musk fragrances in Lake Michigan.
Dissipation of fragrance materials in sludge-amended soils.
Determination of musk compounds in sewage treatment plant sludge samples by solid-phase microextraction.
Polycyclic aromatic musk compounds in sewage treatment plant effluents of Canada and Sweden--first results.
Inhibition of larval development of the marine copepod Acartia tonsa by four synthetic musk substances.
Effects of four synthetic musks on the life cycle of the harpacticoid copepod Nitocra spinipes.
Estrogenic activity of musk fragrances detected by the E-screen assay using human mcf-7 cells.
Synthetic musks in the environment. Part 1: Species-dependent bioaccumulation of polycyclic and nitro musk fragrances in freshwater fish and mussels.
Dermal absorption and disposition of musk ambrette, musk ketone and musk xylene in human subjects.
Nitromusk compounds in women with gynecological and endocrine dysfunction.
The impact of musk ketone on reproduction in zebrafish (Danio rerio).
Musk ketone enhances benzo(a)pyrene induced mutagenicity in human derived Hep G2 cells.
Evaluation of health risks caused by musk ketone.
Determination of musk ambrette, musk xylol, and musk ketone in fragrance products by capillary gas chromatography with electron capture detection.
Optimization of solid-phase microextraction for the gas chromatographic-mass spectrometric determination of synthetic musk fragrances in water samples.
Contamination of human milk in Middle Hesse, Germany--a cross-sectional study on the changing levels of chlorinated pesticides, PCB congeners and recent levels of nitro musks.
Analysis of nitro musk compounds and their amino metabolites in liquid sewage sludges using NMR and mass spectrometry.
Kinetics of nitromusk compounds degradation in water by ultraviolet radiation and hydrogen peroxide.
Nitro musks, nitro musk amino metabolites and polycyclic musks in sewage sludges. Quantitative determination by HRGC-ion-trap-MS/MS and mass spectral characterization of the amino metabolites.
An in vivo mouse micronucleus assay on musk ketone.
Subchronic inhalation studies of complex fragrance mixtures in rats and hamsters.
Developmental toxicity studies of four fragrances in rats.
Effects of musk xylene and musk ketone on rat hepatic cytochrome P450 enzymes.
Dermal absorption and disposition of musk ambrette, musk ketone and musk xylene in rats.
Polycyclic musk fragrances in the aquatic environment.
Interactions of nitromusk parent compounds and their amino-metabolites with the estrogen receptors of rainbow trout (Oncorhynchus mykiss) and the South African clawed frog (Xenopus laevis).
Toxicity of nitromusks in early lifestages of South African clawed frog (Xenopus laevis) and zebrafish (Danio rerio).
Musk xylene and musk ketone amino metabolites in the aquatic environment.
Levels of synthetic musks; bromocyclene and PCBs in eel (Anguilla anguilla) and PCBs in sediment samples from some waters of Berlin/Germany.
GC-MS analysis of incenses for possible presence of allergenic nitromusks.
Characterization of the effects of musk ketone on mouse hepatic cytochrome P450 enzymes.
Environmental risk assessment of musk ketone and musk xylene in The Netherlands in accordance with the EU-TGD.
Genotoxicity of nitro musks in the micronucleus test with human lymphocytes in vitro and the human hepatoma cell line Hep G2.
Nitro musk compounds genotoxic activity : Genotoxicity testing of nitro musks with the SOS-chromotest and the sister-chromatid exchange test.
Nitro musks are cogenotoxicants by inducing toxifying enzymes in the rat.
An evaluation of genotoxicity tests with Musk ketone.
Occurrence of nitro and non-nitro benzenoid musk compounds in human adipose tissue.
A comparative study of five nitro musk compounds for genotoxicity in the SOS chromotest and Salmonella mutagenicity.
[Mutagenicity, genotoxicity and cogenotoxicity of environmentally relevant nitro musk compounds].
[Nitro-musk compounds in breast milk].
Successful treatment of musk ketone-induced chronic actinic dermatitis with cyclosporine and PUVA.
Isolation and biological evaluation of potential cancer chemopreventive agents from ambrette musk residue.
Quantitation of the nitrosamine 2-ethylhexyl-4-(N-methyl-N-nitrosoamino) benzoate (NPABAO) in sunscreen products.
90-day dermal toxicity study and neurotoxicity evaluation of nitromusks in the albino rat.
Photoallergic potential in the guinea-pig of the nitromusk perfume ingredients musk ambrette, musk moskene, musk xylene, musk ketone, and musk tibetene.
Phototoxicity, photoallergy, and contact sensitization of nitro musk perfume raw materials.
A simple method of qualitative analysis for musk ambrette, musk ketone and musk xylene in cologne.
Contact allergy to photoproducts of musk ambrette.
Thin layer chromatography and high pressure liquid chromatography of musk ambrette and other nitromusk compounds including photopatch studies.
Testing with musk ambrette and congeners in a case of photosensitivity dermatitis and actinic reticuloid syndrome (PD/AR).
Photosensitivity to musk ambrette.
Identification of musk xylene and musk ketone in freshwater fish collected from the Tama River, Tokyo.
Clinical testing of olfaction reassessed.
Correlated odour threshold bimodality of two out of three synthetic musks.
The structure of musk ketone and musk tibetene.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
FDA Substances Added to Food (formerly EAFUS):View
CHEMBL:View
HMDB (The Human Metabolome Database):HMDB31865
FooDB:FDB008549
ChemSpider:View
Wikipedia:View

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 294.30746459961
Melting Point 135 to 139°C @ 760 mm Hg
Vapor Pressure 1.2E-5 mmHg @ 25 °C
Flash Point TCC Value 100 °C TCC
logP (o/w) 2.51 est
Solubility
alcohol Yes
paraffin oil Yes
water, 0.6365 mg/L @ 25 °C (est) Yes
8.9 gms to 100 gms methyl carbitol Yes
25.4 gms to 100 gms benzyl benzoate Yes
16.5 gms to 100 gms diethyl phthalate Yes
18.6 gms to 100 gms dimethyl phthalate Yes
1.8 gms to 100 gms alcohol (95%) Yes
water No

Organoleptic Properties

Odor Type: Musk
fatty, musk, soapy, dry, floral, powdery
Odor strength medium
Substantivity 400 hour(s) at 20.00 % in dipropylene glycol
Luebke, William tgsc, (1986) At 10.00 % in benzyl benzoate. fatty musk soapy dry floral powdery

Safety Information

Safety information

Preferred SDS: View
European information :
Most important hazard(s):
Xn N - Harmful, Dangerous for the environment.
R 02 - Risk of explosion by shock, friction, fire or other sources of ignition.
R 40 - Possible risks of irreversable effects.
R 52/53 - Harmful to qauatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 36/37 - Wear suitable protective clothing and gloves.
S 46 - If swallowed, seek medical advice immediately and show this container or label.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Hazards identification
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
Pictogram
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 > 10000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 877, 1975.

unreported-rabbit LD50 10000 mg/kg
Bulletin of Environmental Contamination and Toxicology. Vol. 26, Pg. 656, 1981.

Dermal Toxicity:
skin-rabbit LD50 > 10000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 877, 1975.

Inhalation Toxicity:
Not determined

Safety in use information

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
IFRA fragrance material specification:
Musk ketone should only be used if it contains less than 0.1% of musk xylene.
View the IFRA Standard
Recommendation for musk ketone flavor usage levels up to:
not for flavor use.

Safety references

EPI System: View
Chemical Carcinogenesis Research Information System:Search
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
EPA Substance Registry Services (TSCA):81-14-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6669
National Institute of Allergy and Infectious Diseases:Data
SCCNFP:opinion
WGK Germany:2
1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Chemidplus:0000081141
EPA/NOAA CAMEO:hazardous materials
RTECS:KM5775841 for cas# 81-14-1