Artificial musk

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  • Identifiers

    CAS number
    547-94-4

    Molecular formula
    C11H13N3O6

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

  • Odor profile

    Fragrance
    Sweet 77.17%
    Musk 69.08%
    Fatty 64.46%
    Powdery 52.55%
    Floral 49.38%
    Dry 46.23%
    Soapy 38.6%
    Creamy 35.78%
    Honey 27.45%
    Neroli 24.37%

     

    Flavor
    Bitter 71.79%
    Odorless 43.13%
    Bland 26.3%
    Mild 21.77%
    Sweet-like 19.84%
    Nitrile 19.83%
    Cedarleaf 19.26%
    Broom 19.2%
    Bread crust 19.11%
    Heather 19.1%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.55 (neutral)

    Molecular weight
    283.24 g/mol

    Flash point

    • 164.61 ˚C est.

  • Synonyms

    • 547-94-4
    • Artificial musk
    • Toluene musk
    • Musk, artificial
    • 2-tert-butyl-4-methyl-1,3,5-trinitrobenzene
    • SCHEMBL3304363
    • 2,6-Trinitro-tert-butyltoluene
    • DTXSID10969997
    • 2,6-Trinitro-3-tert-butyltoluene
    • NSC46110
    • NSC-46110
    • 2,4,6-Trinitro-3-tert.butyl-toluol
    • Benzene,1-dimethylethyl)-4-methyl-1,3,5-trinitro-

  • Applications

    Artificial musk (CAS 547-94-4) is commonly used as a fragrance ingredient and fixative in perfumery, contributing musk notes and helping to stabilize fragrance profiles. It also serves in cosmetics and personal care products as a scent additive, and is found in household items such as detergents, cleaners, and air fresheners. Additionally, musk compounds may be used in polymers and plastics to impart a musk odor and can be incorporated into coatings, inks, or textiles to deliver fragrance release in consumer products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.89
    methanol 28.21
    isopropanol 12.82
    water 0.73
    ethyl acetate 355.28
    n-propanol 17.1
    acetone 278.21
    n-butanol 14.61
    acetonitrile 234.97
    DMF 564.91
    toluene 153.13
    isobutanol 13.6
    1,4-dioxane 253.63
    methyl acetate 331.63
    THF 438.02
    2-butanone 227.87
    n-pentanol 14.37
    sec-butanol 17.39
    n-hexane 7.26
    ethylene glycol 20.39
    NMP 937.94
    cyclohexane 14.84
    DMSO 499.5
    n-butyl acetate 164.9
    n-octanol 18.5
    chloroform 260.68
    n-propyl acetate 140.48
    acetic acid 111.68
    dichloromethane 345.48
    cyclohexanone 314.49
    propylene glycol 16.08
    isopropyl acetate 178.64
    DMAc 541.2
    2-ethoxyethanol 59.92
    isopentanol 16.22
    n-heptane 7.64
    ethyl formate 162.04
    1,2-dichloroethane 265.77
    n-hexanol 29.75
    2-methoxyethanol 108.64
    isobutyl acetate 59.78
    tetrachloromethane 43.57
    n-pentyl acetate 84.69
    transcutol 161.82
    n-heptanol 17.25
    ethylbenzene 71.85
    MIBK 103.82
    2-propoxyethanol 110.29
    tert-butanol 22.98
    MTBE 60.04
    2-butoxyethanol 48.93
    propionic acid 84.08
    o-xylene 97.36
    formic acid 68.91
    diethyl ether 80.28
    m-xylene 99.71
    p-xylene 79.06
    chlorobenzene 227.54
    dimethyl carbonate 307.04
    n-octane 3.5
    formamide 143.95
    cyclopentanone 546.7
    2-pentanone 183.49
    anisole 202.97
    cyclopentyl methyl ether 203.35
    gamma-butyrolactone 824.92
    1-methoxy-2-propanol 84.67
    pyridine 347.43
    3-pentanone 210.72
    furfural 770.14
    n-dodecane 2.75
    diethylene glycol 95.15
    diisopropyl ether 35.91
    tert-amyl alcohol 27.14
    acetylacetone 540.95
    n-hexadecane 3.4
    acetophenone 244.95
    methyl propionate 333.62
    isopentyl acetate 113.93
    trichloroethylene 663.97
    n-nonanol 18.57
    cyclohexanol 34.08
    benzyl alcohol 85.12
    2-ethylhexanol 27.62
    isooctanol 13.96
    dipropyl ether 53.26
    1,2-dichlorobenzene 240.0
    ethyl lactate 80.02
    propylene carbonate 439.13
    n-methylformamide 220.35
    2-pentanol 15.34
    n-pentane 6.15
    1-propoxy-2-propanol 76.16
    1-methoxy-2-propyl acetate 234.19
    2-(2-methoxypropoxy) propanol 85.97
    mesitylene 58.08
    ε-caprolactone 325.7
    p-cymene 44.5
    epichlorohydrin 667.23
    1,1,1-trichloroethane 248.47
    2-aminoethanol 20.72
    morpholine-4-carbaldehyde 575.55
    sulfolane 992.34
    2,2,4-trimethylpentane 5.3
    2-methyltetrahydrofuran 251.51
    n-hexyl acetate 105.03
    isooctane 3.48
    2-(2-butoxyethoxy)ethanol 74.4
    sec-butyl acetate 96.06
    tert-butyl acetate 176.41
    decalin 11.88
    glycerin 41.28
    diglyme 191.17
    acrylic acid 126.69
    isopropyl myristate 41.63
    n-butyric acid 87.0
    acetyl acetate 366.92
    di(2-ethylhexyl) phthalate 53.14
    ethyl propionate 197.76
    nitromethane 724.18
    1,2-diethoxyethane 85.18
    benzonitrile 173.26
    trioctyl phosphate 33.13
    1-bromopropane 87.57
    gamma-valerolactone 629.66
    n-decanol 14.79
    triethyl phosphate 81.58
    4-methyl-2-pentanol 14.24
    propionitrile 97.0
    vinylene carbonate 406.56
    1,1,2-trichlorotrifluoroethane 363.23
    DMS 292.76
    cumene 39.04
    2-octanol 13.29
    2-hexanone 108.42
    octyl acetate 58.32
    limonene 59.05
    1,2-dimethoxyethane 172.35
    ethyl orthosilicate 57.89
    tributyl phosphate 44.9
    diacetone alcohol 148.9
    N,N-dimethylaniline 115.55
    acrylonitrile 217.09
    aniline 121.98
    1,3-propanediol 25.91
    bromobenzene 267.14
    dibromomethane 182.51
    1,1,2,2-tetrachloroethane 367.14
    2-methyl-cyclohexyl acetate 100.55
    tetrabutyl urea 66.34
    diisobutyl methanol 18.18
    2-phenylethanol 105.32
    styrene 94.88
    dioctyl adipate 74.11
    dimethyl sulfate 650.68
    ethyl butyrate 127.94
    methyl lactate 166.66
    butyl lactate 58.62
    diethyl carbonate 104.89
    propanediol butyl ether 37.55
    triethyl orthoformate 71.71
    p-tert-butyltoluene 46.69
    methyl 4-tert-butylbenzoate 148.46
    morpholine 199.96
    tert-butylamine 14.62
    n-dodecanol 11.76
    dimethoxymethane 290.69
    ethylene carbonate 273.03
    cyrene 164.39
    2-ethoxyethyl acetate 167.59
    2-ethylhexyl acetate 102.21
    1,2,4-trichlorobenzene 294.47
    4-methylpyridine 342.97
    dibutyl ether 32.02
    2,6-dimethyl-4-heptanol 18.18
    DEF 273.31
    dimethyl isosorbide 268.82
    tetrachloroethylene 215.6
    eugenol 115.04
    triacetin 171.52
    span 80 63.14
    1,4-butanediol 14.11
    1,1-dichloroethane 182.52
    2-methyl-1-pentanol 17.01
    methyl formate 290.65
    2-methyl-1-butanol 16.72
    n-decane 4.43
    butyronitrile 67.27
    3,7-dimethyl-1-octanol 21.38
    1-chlorooctane 24.06
    1-chlorotetradecane 11.29
    n-nonane 3.99
    undecane 3.44
    tert-butylcyclohexane 8.36
    cyclooctane 7.85
    cyclopentanol 51.23
    tetrahydropyran 140.15
    tert-amyl methyl ether 72.14
    2,5,8-trioxanonane 129.59
    1-hexene 22.54
    2-isopropoxyethanol 45.51
    2,2,2-trifluoroethanol 109.64
    methyl butyrate 198.15

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction