Musk ketone

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  • Identifiers

    CAS number
    81-14-1

    Molecular formula
    C14H18N2O5

    SMILES
    CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C

    Safety labels

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Musk 75.69%
    Sweet 75.59%
    Fatty 67.39%
    Floral 58.58%
    Powdery 58.35%
    Dry 54.78%
    Soapy 41.82%
    Creamy 35.94%
    Woody 32.85%
    Honey 30.53%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    Molecular weight
    294.3 g/mol

    Melting point expt.

    • 274.1 to 277.7 °F (NTP, 1992)
    • 135.5 °C
    • 135.5 - 136 °C

    Flash point est.
    171.01 ˚C

    Flash point expt.

    • >168 °C (>334 °F) - closed cup

    Solubility expt.

    • Insoluble (<1 mg/ml at 68.0 °F) (NTP, 1992)
    • In water, 0.46 mg/L at 25 °C
    • Very soluble in chloroform
    • 0.00046 mg/mL

  • 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-[4-(tert-butyl)-2,6-dimethyl-3,5-dinitrophenyl]ethan-1-one
    • 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
    • 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]-
    • 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

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.75
    methanol 16.66
    isopropanol 15.64
    water 0.91
    ethyl acetate 341.8
    n-propanol 20.09
    acetone 246.81
    n-butanol 18.92
    acetonitrile 162.33
    DMF 566.24
    toluene 185.69
    isobutanol 18.16
    1,4-dioxane 354.6
    methyl acetate 313.38
    THF 948.14
    2-butanone 225.42
    n-pentanol 19.01
    sec-butanol 21.37
    n-hexane 8.42
    ethylene glycol 15.05
    NMP 1144.95
    cyclohexane 17.0
    DMSO 294.29
    n-butyl acetate 162.45
    n-octanol 20.82
    chloroform 360.85
    n-propyl acetate 131.71
    acetic acid 107.41
    dichloromethane 368.81
    cyclohexanone 392.2
    propylene glycol 13.72
    isopropyl acetate 194.0
    DMAc 667.88
    2-ethoxyethanol 52.03
    isopentanol 22.45
    n-heptane 8.55
    ethyl formate 142.67
    1,2-dichloroethane 302.2
    n-hexanol 37.83
    2-methoxyethanol 96.16
    isobutyl acetate 77.47
    tetrachloromethane 58.74
    n-pentyl acetate 95.5
    transcutol 99.02
    n-heptanol 22.56
    ethylbenzene 76.35
    MIBK 127.0
    2-propoxyethanol 120.85
    tert-butanol 31.57
    MTBE 77.96
    2-butoxyethanol 54.63
    propionic acid 83.65
    o-xylene 112.45
    formic acid 47.64
    diethyl ether 82.92
    m-xylene 124.12
    p-xylene 93.78
    chlorobenzene 266.54
    dimethyl carbonate 309.2
    n-octane 4.14
    formamide 92.38
    cyclopentanone 752.82
    2-pentanone 197.08
    anisole 173.36
    cyclopentyl methyl ether 310.9
    gamma-butyrolactone 1016.68
    1-methoxy-2-propanol 89.04
    pyridine 383.5
    3-pentanone 217.03
    furfural 723.97
    n-dodecane 3.19
    diethylene glycol 88.16
    diisopropyl ether 41.86
    tert-amyl alcohol 36.63
    acetylacetone 476.66
    n-hexadecane 3.99
    acetophenone 208.74
    methyl propionate 334.83
    isopentyl acetate 136.31
    trichloroethylene 766.06
    n-nonanol 21.45
    cyclohexanol 53.32
    benzyl alcohol 88.27
    2-ethylhexanol 34.19
    isooctanol 19.6
    dipropyl ether 57.65
    1,2-dichlorobenzene 282.04
    ethyl lactate 70.61
    propylene carbonate 515.26
    n-methylformamide 186.41
    2-pentanol 19.52
    n-pentane 6.85
    1-propoxy-2-propanol 79.83
    1-methoxy-2-propyl acetate 246.35
    2-(2-methoxypropoxy) propanol 81.9
    mesitylene 72.47
    ε-caprolactone 427.68
    p-cymene 47.77
    epichlorohydrin 820.03
    1,1,1-trichloroethane 325.16
    2-aminoethanol 19.53
    morpholine-4-carbaldehyde 660.71
    sulfolane 1022.21
    2,2,4-trimethylpentane 7.63
    2-methyltetrahydrofuran 433.85
    n-hexyl acetate 117.46
    isooctane 5.42
    2-(2-butoxyethoxy)ethanol 68.93
    sec-butyl acetate 104.81
    tert-butyl acetate 206.78
    decalin 16.64
    glycerin 35.26
    diglyme 176.84
    acrylic acid 113.44
    isopropyl myristate 47.36
    n-butyric acid 102.85
    acetyl acetate 356.18
    di(2-ethylhexyl) phthalate 61.69
    ethyl propionate 186.31
    nitromethane 523.84
    1,2-diethoxyethane 72.84
    benzonitrile 178.39
    trioctyl phosphate 39.71
    1-bromopropane 106.25
    gamma-valerolactone 808.24
    n-decanol 16.73
    triethyl phosphate 81.97
    4-methyl-2-pentanol 19.76
    propionitrile 93.84
    vinylene carbonate 459.93
    1,1,2-trichlorotrifluoroethane 359.45
    DMS 274.33
    cumene 45.73
    2-octanol 17.47
    2-hexanone 110.33
    octyl acetate 63.61
    limonene 65.98
    1,2-dimethoxyethane 173.18
    ethyl orthosilicate 64.2
    tributyl phosphate 49.27
    diacetone alcohol 164.26
    N,N-dimethylaniline 113.03
    acrylonitrile 189.87
    aniline 146.78
    1,3-propanediol 27.89
    bromobenzene 317.75
    dibromomethane 205.7
    1,1,2,2-tetrachloroethane 459.32
    2-methyl-cyclohexyl acetate 117.19
    tetrabutyl urea 71.51
    diisobutyl methanol 22.54
    2-phenylethanol 118.93
    styrene 94.46
    dioctyl adipate 79.01
    dimethyl sulfate 595.82
    ethyl butyrate 122.53
    methyl lactate 152.25
    butyl lactate 60.28
    diethyl carbonate 97.64
    propanediol butyl ether 39.1
    triethyl orthoformate 76.46
    p-tert-butyltoluene 52.07
    methyl 4-tert-butylbenzoate 153.25
    morpholine 301.76
    tert-butylamine 20.58
    n-dodecanol 13.22
    dimethoxymethane 299.17
    ethylene carbonate 339.16
    cyrene 180.1
    2-ethoxyethyl acetate 158.94
    2-ethylhexyl acetate 123.17
    1,2,4-trichlorobenzene 330.85
    4-methylpyridine 396.75
    dibutyl ether 33.25
    2,6-dimethyl-4-heptanol 22.54
    DEF 313.21
    dimethyl isosorbide 270.86
    tetrachloroethylene 276.0
    eugenol 116.61
    triacetin 152.4
    span 80 64.92
    1,4-butanediol 14.42
    1,1-dichloroethane 221.47
    2-methyl-1-pentanol 24.05
    methyl formate 231.32
    2-methyl-1-butanol 22.95
    n-decane 5.25
    butyronitrile 74.76
    3,7-dimethyl-1-octanol 25.28
    1-chlorooctane 26.88
    1-chlorotetradecane 12.66
    n-nonane 4.77
    undecane 4.0
    tert-butylcyclohexane 12.4
    cyclooctane 9.54
    cyclopentanol 87.33
    tetrahydropyran 226.58
    tert-amyl methyl ether 89.45
    2,5,8-trioxanonane 122.12
    1-hexene 25.42
    2-isopropoxyethanol 45.3
    2,2,2-trifluoroethanol 108.29
    methyl butyrate 191.45

    Scent© AI

1 4

IFRA standard 51

Recommendation
Specification
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 See notebox Category 7A
Rinse-off products applied to the hair with some hand contact
 See notebox
Category 2
Products applied to the axillae
 See notebox Category 7B
Leave-on products applied to the hair with some hand contact
 See notebox
Category 3
Products applied to the face/body using fingertips
 See notebox Category 8
Products with significant anogenital exposure
 See notebox
Category 4
Products related to fine fragrance
 See notebox Category 9
Products with body and hand exposure, primarily rinse off
 See notebox
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 See notebox Category 10A
Household care products with mostly hand contact
 See notebox
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 See notebox Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 See notebox
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 See notebox Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 See notebox
Category 5D
Baby Creams, baby Oils and baby talc
 See notebox Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 See notebox
Category 6
Products with oral and lip exposure
 See notebox Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 See notebox

Specification
Musk xylene (CAS number 81-15-2), which has been prohibited for use in fragrance compounds for environmental reasons (vPvB), can be present in Musk ketone as an impurity. Musk ketone should only be used if it contains less than 0.1% of Musk xylene.