ChemicalBook CAS DataBase List 81-14-1

81-14-1

Name	Musk ketone
CAS	81-14-1
EINECS(EC#)	201-328-9
Molecular Formula	C14H18N2O5
MDL Number	MFCD00024271
Molecular Weight	294.3
MOL File	81-14-1.mol

Synonyms

1-[4-(TERT-BUTYL)-2,6-DIMETHYL-3,5-DINITROPHENYL]ETHAN-1-ONE 1-(4-TERT-BUTYL-2,6-DIMETHYL-3,5-DINITRO-PHENYL)-ETHANONE 2,6-DINITRO-3,5-DIMETHYL-4-ACETYL-TERT-BUTYLBENZENE 4-TERT-BUTYL-2,6-DIMETHYL-3,5-DINITROACETOPHENONE 4-TERT-BUTYL-3,5-DINITRO-2,6-DIMETHYL ACETOPHENONE KETONE MOSCHUS MOSCHUS MUSK KETONE 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-ethanon 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-ethanon 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene 2-acetyl-5-tert-butyl-4,6-dinitroxylene 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone 3’,5’-dinitro-2’,6’-dimethyl-4’-tert-butylacetophenone 4’-tert-butyl-2’,6’-dimethyl-3’,5’-dinitro-acetophenon 4’-tert-Butyl-2’,6-dimethyl-3’,5’dmnitroacetophenone 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro- Acetyl-dinitro-butyl-xylene

Chemical Properties

Appearance	White to light yellow crystal powde
Melting point	134-137 °C
Boiling point	436.08°C (rough estimate)
density	1.2051 (rough estimate)
vapor pressure	0.001Pa@25°C
refractive index	1.5110 (estimate)
Fp	2 °C
storage temp.	2-8°C
solubility	DMSO : 250 mg/mL (849.47 mM; Need ultrasonic)
form	Solid
color	White to off-white
Odor	at 10.00 % in benzyl benzoate. fatty musk soapy dry floral powdery
Stability:	Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.
biological source	synthetic
Odor Type	musk
Water Solubility	Insoluble (<0.1 g/100 mL at 20 ºC)
BRN	2062638
Henry's Law Constant	3.0×10⁰ mol/(m³Pa) at 25℃, Lee et al. (2012)
Major Application	environmental
Cosmetics Ingredients Functions	FRAGRANCE PERFUMING
InChI	1S/C14H18N2O5/c1-7-10(9(3)17)8(2)13(16(20)21)11(14(4,5)6)12(7)15(18)19/h1-6H3
InChIKey	WXCMHFPAUCOJIG-UHFFFAOYSA-N
SMILES	CC(=O)c1c(C)c(c(c(c1C)[N+]([O-])=O)C(C)(C)C)[N+]([O-])=O
LogP	4.24 at 25℃
CAS DataBase Reference	81-14-1(CAS DataBase Reference)
NIST Chemistry Reference	2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone(81-14-1)
EPA Substance Registry System	81-14-1(EPA Substance)

Safety Data

Symbol(GHS)	GHS02,GHS07,GHS08,GHS09
Signal word	Danger
Hazard statements	H225-H302-H312-H319-H332-H351-H410
Precautionary statements	P210-P280-P305+P351+P338-P273-P281-P501
Hazard Codes	F,Xn
Risk Statements	R11:Highly Flammable. R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36:Irritating to the eyes. less more
Safety Statements	S16:Keep away from sources of ignition-No smoking . S36/37:Wear suitable protective clothing and gloves . less more
RIDADR	UN1648 3/PG 2
WGK Germany	2
RTECS	KM5775841
TSCA	TSCA listed
REACH Registrations	Active
HS Code	2914790060
Storage Class	3 - Flammable liquids
Hazard Classifications	Acute Tox. 4 Dermal Acute Tox. 4 Inhalation Acute Tox. 4 Oral Eye Irrit. 2 Flam. Liq. 2
Hazardous Substances Data	81-14-1(Hazardous Substances Data)
Toxicity	Both the acute oral LD₅₀ in rats and the acute dermal LD₅₀ in rabbits exceeded 10 g/kg (Fogleman, 1970). less more

Raw materials And Preparation Products

Hazard Information

General Description

Light yellow crystalline solid. Insoluble in water.

Reactivity Profile

A nitrated ketone. Ketones are reactive with many acids and bases liberating heat and flammable gases (e.g., H2). The amount of heat may be sufficient to start a fire in the unreacted portion of the ketone. Ketones react with reducing agents such as hydrides, alkali metals, and nitrides to produce flammable gas (H2) and heat. Ketones are incompatible with isocyanates, aldehydes, cyanides, peroxides, and anhydrides. They react violently with aldehydes, HNO3, HNO3 + H2O2, and HClO4.

Air & Water Reactions

Insoluble in water.

Fire Hazard

Flash point data is not available for this compound, however, MUSK KETONE is probably combustible.

Chemical Properties

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.

Chemical Properties

White to light yellow crystal powde

Occurrence

Has apparently not been reported to occur in nature.

Uses

Musk ketone is used as fragrance and fixative in after-shave lotions, perfumes, ete.

Definition

ChEBI: 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone is an aromatic ketone.

Preparation

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

Health Hazard

Several studies provided convincing evidence of lack of a genotoxic potential for musk ketone (MK). However, MK was identified as a strong inducer of phase I enzymes in rodents and a cogenotoxicant in vitro in human derived cells in rather low doses, suggesting that exposure to MK might increase the susceptibility to health hazards caused by carcinogens in humans.

Flammability and Explosibility

Notclassified(100%)

Potential Exposure

As a result of its inherently low biodegradability, musk ketone (MK) has been detected in the aquatic environment (surface water, sediments, edible fish). Moreover, it has been shown that MK concentrates in human fatty tissue and breast milk, indicating that humans are constantly exposed.

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.]

Material Safety Data Sheet(MSDS)

Spectrum Detail

Well-known Reagent Company Product Information

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