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Musk ketone

PubChem CID: 6669

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Compound Synonyms MUSK KETONE, 81-14-1, 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone, Ketone moschus, 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone, Ketone musk, 2-Acetyl-5-tert-butyl-4,6-dinitroxylene, NSC 15339, CCRIS 4677, Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-, 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone, 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone, 2,6-Dinitro-3,5-dimethyl-4-acetyl-tert-butylbenzene, EINECS 201-328-9, UNII-483V3E1L6J, 2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone, BRN 2062638, 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, DTXSID6025690, AI3-02440, HSDB 7694, 483V3E1L6J, NSC-15339, Acetyl-dinitro-butyl-xylene, MUSK KETONE [HSDB], 1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone, Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-, Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-, DTXCID405690, 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, 4-07-00-00808 (Beilstein Handbook Reference), 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone, 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone, Dinitro-tert-butylxylyl methyl ketone, 2,6-Dinitro-3,5-dimethyl-4-acetyl-tertbutylbenzene, 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone, 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene, 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one, 2,6 DIMETHYL-4-TERT-BUTYL-3,5-DINITROACETOPHENONE, 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'-dinitro-Acetophenone, 2,6-DIMETHYL-3,5-DINITRO-4-TERT-BUTYL ACETOPHENONE, 4-ACETO-3,5-DIMETHYL-2,6-DINITRO-TERT-BUTYLBENZENE, 1-TERT-BUTYL-3,5-DIMETHYL-2,6-DINITRO-4-ACETYLBENZENE, 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9CI, Synthetic Musk ketone, Ketonmoschus, 1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone, 9ci, Musk ketone, >=98%, MUSK KETONE [INCI], SCHEMBL113330, CHEMBL1877463, 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitro-phenyl)ethanone, CHEBI:174791, HY-N2045, NSC15339, Ketone Moschus, >=97.0% (N), Tox21_301627, BBL011671, MFCD00024271, STK725128, AKOS005524284, Musk ketone, 3-Methylcyclopentadecanone, FB55046, FS-4310, CAS-81-14-1, Musk ketone 10 microg/mL in Cyclohexane, NCGC00164404-01, NCGC00255386-01, AC-11085, AC-34811, DA-65711, 4'-tert-Butyl-2',5'-dinitroacetophenone, Acetophenone,6'-dimethyl-3',5'-dinitro-, CS-0018535, NS00001194, A840051, SR-01000324027, Q1948992, SR-01000324027-1, 3',5'-dinitro-2',6'-dimethyl-4'-tert-butylacetophenone, 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone #, Ethanone,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-, 1-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one, Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-(8CI), 1-Acetyl-4-(tert-butyl)-2,6-dimethyl-3,5-dinitrobenzene, Musk ketone, Musk ketone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone
Topological Polar Surface Area 109.0
Hydrogen Bond Donor Count 0.0
Heavy Atom Count 21.0
Description Listed in the EAFUS Food Additive Database (Jan 2001)
Isotope Atom Count 0.0
Molecular Complexity 418.0
Database Name cmaup_ingredients;fooddb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P19793, P10275, Q96RI1, Q9R1A7, Q8NHB7, P19838
Iupac Name 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
Prediction Hob 1.0
Xlogp 3.7
Molecular Formula C14H18N2O5
Prediction Swissadme 1.0
Inchi Key WXCMHFPAUCOJIG-UHFFFAOYSA-N
Fcsp3 0.5
Logs -4.444
Rotatable Bond Count 2.0
Logd 3.05
Synonyms 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone, 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone, 9CI, 1-Acetyl-4-tert-butyl-2,6-dimethyl-3,5-dinitrobenzene, 2-Acetyl-5-tert-butyl-4,6-dinitroxylene, 2,6-dimethyl-3,5-dinitro-4-t-butylacetophenone, 2,6-Dimethyl-3,5-dinitro-4-tert-butylacetophenone, 2,6-DINITRO-3,5-DIMETHYL-4-ACETYL-tert-BUTYLBENZENE, 2,6-Dinitro-3,5-dimethyl-4-acetyl-tertbutylbenzene, 3,5-Dinitro-2,6-dimethyl-4-tert-butyl acetophenone, 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone, 4-t-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone, 4-tert-Butyl-2,6-dimethyl-3,5-dinitroactophenone, 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone, 4'-tert-Butyl-2', 6'-dimethyl-3',5'-dinitroacetophenone, 4'-Tert-butyl-2',6'-dimethyl-3',5'-dinitro-acetophenone, Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-, Acetyl-dinitro-butyl-xylene, Dinitro-tert-butylxylyl methyl ketone, Ketone moschus, Ketone musk, Musk ketone
Compound Name Musk ketone
Prediction Hob Swissadme 1.0
Exact Mass 294.122
Formal Charge 0.0
Monoisotopic Mass 294.122
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 294.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.510131971428571
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
Smiles CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C
Nring 1.0
Defined Bond Stereocenter Count 0.0

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