Musk ketone - CAS 81-14-1

Catalog:	BB036611
Product Name:	Musk ketone
CAS:	81-14-1
Synonyms:	Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-; 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone; Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-; 1-(4-(tert-Butyl)-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one; 1-tert-Butyl-3,5-dimethyl-2,6-dinitro-4-acetylbenzene; 2,6-Dimethyl-4-tert-butyl-3,5-dinitroacetophenone; 2,6-Dimethyl-3,5-dinitro-4-tert-butyl acetophenone; 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone; 3,5-Dinitro-4-tert-butyl-2,6-dimethylacetophenone; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone; NSC 15339

Technical Data

IUPAC Name:	1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Description:	Ketone moschus is a perfume and can relieve swelling and pain.
Molecular Weight:	294.30
Molecular Formula:	C14H18N2O5
Canonical SMILES:	CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
InChI:	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
InChI Key:	WXCMHFPAUCOJIG-UHFFFAOYSA-N
Boiling Point:	369.0±42.0°C at 760 mmHg
Melting Point:	135-139°C
Flash Point:	153.2°C
Purity:	≥95%
Density:	1.206±0.06 g/cm3
Solubility:	Soluble in DMSO, Water
Appearance:	Powder
Storage:	Store at 2-8°C
Decomposition:	When heated to decomposition it emits toxic vapors of /nitrogen oxides
LogP:	4.66630
Refractive Index:	1.547
Stability:	Stable. Incompatible with strong oxidizing agents, strong acids, strong bases.
Vapor Pressure:	3.00X10-7 mm Hg at 25 °C

GHS Hazard Statement:	H351: Suspected of causing cancer [Warning Carcinogenicity]
Precautionary Statement:	P201, P202, P273, P281, P308+P313, P391, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
CN-113461504-A	Method for preparing macrocyclic alkanone from epoxide	20210813
CN-113262292-A	A Chinese medicinal composition for treating rabies, and its preparation method	20210701
CN-113209254-A	Nasal spray for treating acute cerebral apoplexy and preparation method thereof	20210624
CN-113466389-A	Method for obtaining levorotatory muscone by utilizing chromatographic separation technology	20210618
CN-113069473-A	Plaster prepared from brain-refreshing decoction dregs	20210424

PMID	Publication Date	Title	Journal
26929997	20160415	Use of a combined effect model approach for discriminating between ABCB1- and ABCC1-type efflux activities in native bivalve gill tissue	Toxicology and applied pharmacology
22954530	20130601	Evaluation of aggregating brain cell cultures for the detection of acute organ-specific toxicity	Toxicology in vitro : an international journal published in association with BIBRA
22684881	20120801	Determination of synthetic musk compounds in indoor house dust by gas chromatography-ion trap mass spectrometry	Analytical and bioanalytical chemistry
22196088	20120501	The occurrence of synthetic musks in human breast milk in Sichuan, China	Chemosphere
22172543	20120115	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	Aquatic toxicology (Amsterdam, Netherlands)

Complexity:	418
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	294.12157168
Formal Charge:	0
Heavy Atom Count:	21
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	294.12157168
Rotatable Bond Count:	2
Topological Polar Surface Area:	109 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7