Musk xylene

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  • Identifiers

    CAS number
    81-15-2

    Molecular formula
    C12H15N3O6

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

    Safety labels

    Explosive
    Explosive

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 77.25%
    Musk 74.22%
    Fatty 69.75%
    Powdery 54.84%
    Dry 50.64%
    Floral 48.84%
    Soapy 41.2%
    Creamy 35.46%
    Honey 26.96%
    Amber 25.05%

     

    Flavor
    Bitter 68.94%
    Odorless 41.4%
    Bland 26.4%
    Mild 21.19%
    Sweet-like 19.77%
    Nitrile 19.68%
    Broom 19.4%
    Cedarleaf 19.4%
    Heather 19.35%
    Bread crust 19.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.19 (neutral)

    Molecular weight
    297.26 g/mol

    Melting point expt.

    • 111.5 °C

    Flash point

    • 168.55 ˚C est.

    Solubility expt.

    • In water, 0.15 mg/L at 22 °C
    • In water, 0.49 mg/L at 25 °C
    • Slightly soluble in ethanol; soluble in ethyl ether, chloroform

  • Synonyms

    • Musk xylene
    • 81-15-2
    • Musk xylol
    • Xylene musk
    • 2,4,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene
    • 5-tert-Butyl-2,4,6-trinitroxylene
    • 5-tert-Butyl-2,4,6-trinitro-m-xylene
    • 2,4,6-Trinitro-5-tert-butyl-m-xylene
    • m-Xylene, 5-tert-butyl-2,4,6-trinitro-
    • 1-tert-Butyl-3,5-dimethyl-2,4,6-trinitrobenzene
    • NSC 59844
    • 1-(1,1-Dimethylethyl)-3,5-dimethyl-2,4,6-trinitrobenzene
    • 2,4,6-Trinitro-3,5-dimethyl-1-tert-butylbenzene
    • BENZENE, 1-(1,1-DIMETHYLETHYL)-3,5-DIMETHYL-2,4,6-TRINITRO-
    • Benzene, 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-
    • 1ZAO16GU5K
    • DTXSID1021405
    • CHEBI:77320
    • 1-tert-butyl-3,5-dimethyl-2,4,6-trinitro-benzene
    • NSC-59844
    • 2,4,6-TRINITRO-1-tert-BUTYL-3,5-DIMETHYLBENZENE
    • CCRIS 2391
    • EINECS 201-329-4
    • UN2956
    • UNII-1ZAO16GU5K
    • BRN 2015910
    • AI3-09017
    • HSDB 7692
    • MOSCHUS XYLOL
    • MUSK XYLENE [HSDB]
    • MUSK XYLENE [IARC]
    • 2,4,6-Trinitro-3,5-dimethyl-tert-butylbenzene
    • 4-05-00-01132 (Beilstein Handbook Reference)
    • MUSK XYLENE [WHO-DD]
    • SCHEMBL273394
    • CHEMBL228513
    • DTXCID901405
    • NSC59844
    • Tox21_302248
    • 5-t-Butyl-2,4,6-trinitro-m-xylene
    • AKOS015890367
    • Benzene,5-dimethyl-2,4,6-trinitro-
    • CAS-81-15-2
    • Musk xylene 10 microg/mL in Cyclohexane
    • NCGC00255244-01
    • Musk xylene 100 microg/mL in Cyclohexane
    • B1381
    • NS00005056
    • 2,6-Trinitro-3,5-dimethyl-tert-butylbenzene
    • C19462
    • 1-t-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
    • 2,4,6-Trinitro-1,3-dimethyl-5-t-butylbenzene
    • 2,6-Trinitro-1,3-dimethyl-5-tert-butylbenzene
    • A840054
    • Q425330
    • 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene
    • Benzene,1-dimethylethyl)-3,5-dimethyl-2,4,6-trinitro-
    • 5-tert-Butyl-2,4,6-trinitro-m-xylene or musk xylene [UN2956] [Flammable solid]

  • Applications

    Musk xylene (CAS 81-15-2) is a synthetic musk fragrance ingredient used in perfumery as an odor component and fixative to extend and stabilize scent; it is also employed in cosmetics and personal care products as a fragrance ingredient and fixative; in household products such as cleaners and detergents it appears as an odorant or fragrance additive; and it may be used as a fragrance additive in polymer/plastic formulations and textile-related materials to impart or preserve scent in various end-use applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.92
    methanol 24.71
    isopropanol 13.13
    water 1.15
    ethyl acetate 591.46
    n-propanol 17.63
    acetone 330.23
    n-butanol 15.67
    acetonitrile 278.96
    DMF 661.32
    toluene 223.92
    isobutanol 15.48
    1,4-dioxane 358.87
    methyl acetate 456.15
    THF 522.21
    2-butanone 278.07
    n-pentanol 16.15
    sec-butanol 19.51
    n-hexane 12.3
    ethylene glycol 19.74
    NMP 1231.63
    cyclohexane 28.95
    DMSO 472.27
    n-butyl acetate 248.57
    n-octanol 24.09
    chloroform 401.34
    n-propyl acetate 202.88
    acetic acid 139.03
    dichloromethane 501.25
    cyclohexanone 453.19
    propylene glycol 15.89
    isopropyl acetate 293.69
    DMAc 647.58
    2-ethoxyethanol 61.45
    isopentanol 18.38
    n-heptane 13.28
    ethyl formate 221.17
    1,2-dichloroethane 373.36
    n-hexanol 34.91
    2-methoxyethanol 106.26
    isobutyl acetate 89.4
    tetrachloromethane 76.24
    n-pentyl acetate 132.63
    transcutol 170.05
    n-heptanol 21.78
    ethylbenzene 106.74
    MIBK 144.96
    2-propoxyethanol 123.9
    tert-butanol 25.26
    MTBE 77.54
    2-butoxyethanol 58.55
    propionic acid 111.7
    o-xylene 145.77
    formic acid 70.65
    diethyl ether 103.6
    m-xylene 161.79
    p-xylene 125.36
    chlorobenzene 350.75
    dimethyl carbonate 508.19
    n-octane 6.62
    formamide 144.98
    cyclopentanone 765.24
    2-pentanone 245.47
    anisole 247.63
    cyclopentyl methyl ether 299.48
    gamma-butyrolactone 1222.81
    1-methoxy-2-propanol 91.97
    pyridine 448.96
    3-pentanone 298.77
    furfural 1103.56
    n-dodecane 4.97
    diethylene glycol 102.66
    diisopropyl ether 54.44
    tert-amyl alcohol 32.6
    acetylacetone 837.0
    n-hexadecane 6.13
    acetophenone 334.83
    methyl propionate 517.37
    isopentyl acetate 164.09
    trichloroethylene 994.33
    n-nonanol 24.36
    cyclohexanol 45.0
    benzyl alcohol 101.76
    2-ethylhexanol 36.29
    isooctanol 18.52
    dipropyl ether 74.81
    1,2-dichlorobenzene 384.24
    ethyl lactate 107.15
    propylene carbonate 696.25
    n-methylformamide 251.88
    2-pentanol 17.96
    n-pentane 9.68
    1-propoxy-2-propanol 93.52
    1-methoxy-2-propyl acetate 358.48
    2-(2-methoxypropoxy) propanol 100.98
    mesitylene 98.78
    ε-caprolactone 488.18
    p-cymene 65.84
    epichlorohydrin 898.44
    1,1,1-trichloroethane 409.6
    2-aminoethanol 20.21
    morpholine-4-carbaldehyde 771.39
    sulfolane 1331.34
    2,2,4-trimethylpentane 9.55
    2-methyltetrahydrofuran 338.39
    n-hexyl acetate 157.49
    isooctane 6.43
    2-(2-butoxyethoxy)ethanol 82.77
    sec-butyl acetate 145.22
    tert-butyl acetate 280.42
    decalin 21.23
    glycerin 40.87
    diglyme 242.82
    acrylic acid 166.1
    isopropyl myristate 60.47
    n-butyric acid 119.3
    acetyl acetate 673.39
    di(2-ethylhexyl) phthalate 72.61
    ethyl propionate 299.0
    nitromethane 983.36
    1,2-diethoxyethane 115.77
    benzonitrile 237.54
    trioctyl phosphate 46.84
    1-bromopropane 121.18
    gamma-valerolactone 891.55
    n-decanol 19.26
    triethyl phosphate 124.98
    4-methyl-2-pentanol 17.62
    propionitrile 119.21
    vinylene carbonate 657.89
    1,1,2-trichlorotrifluoroethane 494.68
    DMS 476.61
    cumene 57.85
    2-octanol 18.82
    2-hexanone 140.04
    octyl acetate 83.96
    limonene 87.28
    1,2-dimethoxyethane 203.43
    ethyl orthosilicate 87.23
    tributyl phosphate 65.69
    diacetone alcohol 190.66
    N,N-dimethylaniline 149.54
    acrylonitrile 270.65
    aniline 157.62
    1,3-propanediol 25.2
    bromobenzene 441.66
    dibromomethane 259.2
    1,1,2,2-tetrachloroethane 539.61
    2-methyl-cyclohexyl acetate 143.37
    tetrabutyl urea 90.08
    diisobutyl methanol 24.88
    2-phenylethanol 130.89
    styrene 137.85
    dioctyl adipate 102.64
    dimethyl sulfate 1041.2
    ethyl butyrate 199.0
    methyl lactate 227.88
    butyl lactate 82.45
    diethyl carbonate 164.34
    propanediol butyl ether 43.7
    triethyl orthoformate 108.75
    p-tert-butyltoluene 69.58
    methyl 4-tert-butylbenzoate 207.11
    morpholine 248.74
    tert-butylamine 17.26
    n-dodecanol 15.79
    dimethoxymethane 365.82
    ethylene carbonate 441.34
    cyrene 204.83
    2-ethoxyethyl acetate 251.07
    2-ethylhexyl acetate 156.96
    1,2,4-trichlorobenzene 475.54
    4-methylpyridine 448.39
    dibutyl ether 46.16
    2,6-dimethyl-4-heptanol 24.88
    DEF 396.3
    dimethyl isosorbide 348.07
    tetrachloroethylene 323.59
    eugenol 147.27
    triacetin 261.46
    span 80 76.81
    1,4-butanediol 14.67
    1,1-dichloroethane 264.17
    2-methyl-1-pentanol 20.52
    methyl formate 367.92
    2-methyl-1-butanol 19.85
    n-decane 8.05
    butyronitrile 84.63
    3,7-dimethyl-1-octanol 27.87
    1-chlorooctane 36.88
    1-chlorotetradecane 17.58
    n-nonane 7.51
    undecane 6.23
    tert-butylcyclohexane 14.17
    cyclooctane 16.8
    cyclopentanol 67.62
    tetrahydropyran 184.98
    tert-amyl methyl ether 96.37
    2,5,8-trioxanonane 154.03
    1-hexene 32.14
    2-isopropoxyethanol 50.08
    2,2,2-trifluoroethanol 160.59
    methyl butyrate 289.24

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
Musk xylene should not be used as a fragrance ingredient.
Musk xylene can be present in Musk ketone as an impurity. Please refer to the IFRA Specification Standard on Musk ketone.