3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole

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  • Identifiers

    CAS number
    39190-06-2

    Molecular formula
    C13H19NO

    SMILES
    CC1=C(C(CCC1)(C)C)C2=CC(=NO2)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 54.36%
    Woody 45.85%
    Floral 40.69%
    Sweet 38.53%
    Musk 37.24%
    Powdery 35.82%
    Earthy 34.67%
    Tobacco 33.59%
    Nutty 32.96%
    Berry 31.42%

     

    Flavor
    Earthy 46.05%
    Woody 45.22%
    Musty 41.04%
    Earth 32.59%
    Nutty 30.46%
    Camphor 27.85%
    Roasted 27.82%
    Tobacco 27.44%
    Wood 27.38%
    Burnt 26.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    7.84 (neutral)

    Molecular weight
    205.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    281°C

    Flash point

    • 118.16 ˚C est.

  • Synonyms

    • 3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
    • 39190-06-2
    • YR0MXN7PI9
    • EINECS 254-340-1
    • DTXSID80192432
    • Isoxazole, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    • 3-METHYL-5-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)ISOXAZOLE
    • RefChem:94787
    • DTXCID90114923
    • 254-340-1
    • UNII-YR0MXN7PI9
    • SCHEMBL10645189
    • 3-METHYL-5-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)-1,2-OXAZOLE
    • NS00057853
    • 3-methyl-5-(2,6,6-trimethyl-1-cyclohexenyl)-isoxazole
    • 3-methyl-5-[2,6,6-trimethylcyclohex-1-en-1-yl]-isoxazole
    • 3-methyl-5-[2,6,6-trimethyl-cyclohex-1-en-1-yl]-isoxazole
    • 39190-06-2

  • Applications

    3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole (CAS 39190-06-2) is primarily encountered as a specialized fragrance ingredient and odorant, used as a perfumery note or potential fixative in fragrance formulations; it may be evaluated for cosmetic/personal care applications as a scented ingredient; in household products it can be employed as a fragrance additive to impart a distinctive aroma; in coatings, inks and other industrial contexts it may function as a fragrance-related component or aroma modifier; in industrial manufacturing it can serve as a synthetic intermediate for aroma compound synthesis or as a building block in fragrance portfolios, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 360.84
    methanol 471.77
    isopropanol 249.63
    water 0.75
    ethyl acetate 295.46
    n-propanol 311.89
    acetone 339.44
    n-butanol 344.03
    acetonitrile 295.37
    DMF 642.65
    toluene 564.1
    isobutanol 279.94
    1,4-dioxane 790.83
    methyl acetate 290.38
    THF 1183.48
    2-butanone 340.17
    n-pentanol 234.99
    sec-butanol 231.92
    n-hexane 61.62
    ethylene glycol 46.69
    NMP 638.82
    cyclohexane 180.57
    DMSO 184.46
    n-butyl acetate 323.9
    n-octanol 176.99
    chloroform 1491.36
    n-propyl acetate 191.52
    acetic acid 244.52
    dichloromethane 1112.63
    cyclohexanone 779.1
    propylene glycol 77.27
    isopropyl acetate 204.06
    DMAc 399.63
    2-ethoxyethanol 187.12
    isopentanol 300.43
    n-heptane 58.83
    ethyl formate 282.37
    1,2-dichloroethane 527.28
    n-hexanol 374.77
    2-methoxyethanol 357.69
    isobutyl acetate 171.94
    tetrachloromethane 229.77
    n-pentyl acetate 219.71
    transcutol 515.62
    n-heptanol 170.0
    ethylbenzene 237.65
    MIBK 219.97
    2-propoxyethanol 403.67
    tert-butanol 246.02
    MTBE 268.12
    2-butoxyethanol 211.44
    propionic acid 197.09
    o-xylene 271.64
    formic acid 85.09
    diethyl ether 298.24
    m-xylene 347.41
    p-xylene 304.0
    chlorobenzene 568.14
    dimethyl carbonate 131.47
    n-octane 26.65
    formamide 116.24
    cyclopentanone 690.51
    2-pentanone 301.56
    anisole 299.94
    cyclopentyl methyl ether 516.56
    gamma-butyrolactone 662.65
    1-methoxy-2-propanol 260.62
    pyridine 769.44
    3-pentanone 240.73
    furfural 582.2
    n-dodecane 24.07
    diethylene glycol 206.52
    diisopropyl ether 100.42
    tert-amyl alcohol 210.91
    acetylacetone 288.11
    n-hexadecane 29.05
    acetophenone 273.83
    methyl propionate 245.3
    isopentyl acetate 305.5
    trichloroethylene 1162.08
    n-nonanol 154.33
    cyclohexanol 415.57
    benzyl alcohol 284.54
    2-ethylhexanol 221.5
    isooctanol 136.07
    dipropyl ether 189.48
    1,2-dichlorobenzene 433.98
    ethyl lactate 97.0
    propylene carbonate 448.56
    n-methylformamide 273.89
    2-pentanol 195.79
    n-pentane 64.84
    1-propoxy-2-propanol 275.61
    1-methoxy-2-propyl acetate 270.32
    2-(2-methoxypropoxy) propanol 193.06
    mesitylene 189.84
    ε-caprolactone 578.62
    p-cymene 152.65
    epichlorohydrin 701.92
    1,1,1-trichloroethane 578.92
    2-aminoethanol 131.3
    morpholine-4-carbaldehyde 558.74
    sulfolane 457.28
    2,2,4-trimethylpentane 36.99
    2-methyltetrahydrofuran 699.77
    n-hexyl acetate 329.7
    isooctane 28.98
    2-(2-butoxyethoxy)ethanol 254.85
    sec-butyl acetate 150.9
    tert-butyl acetate 208.89
    decalin 69.61
    glycerin 96.19
    diglyme 406.4
    acrylic acid 168.86
    isopropyl myristate 127.29
    n-butyric acid 343.12
    acetyl acetate 203.73
    di(2-ethylhexyl) phthalate 137.26
    ethyl propionate 167.8
    nitromethane 307.24
    1,2-diethoxyethane 250.72
    benzonitrile 450.78
    trioctyl phosphate 97.11
    1-bromopropane 392.62
    gamma-valerolactone 806.11
    n-decanol 113.08
    triethyl phosphate 108.7
    4-methyl-2-pentanol 131.35
    propionitrile 329.05
    vinylene carbonate 446.5
    1,1,2-trichlorotrifluoroethane 338.95
    DMS 235.0
    cumene 150.38
    2-octanol 124.46
    2-hexanone 225.61
    octyl acetate 164.91
    limonene 199.93
    1,2-dimethoxyethane 390.66
    ethyl orthosilicate 112.24
    tributyl phosphate 118.22
    diacetone alcohol 216.95
    N,N-dimethylaniline 205.77
    acrylonitrile 348.99
    aniline 441.81
    1,3-propanediol 214.33
    bromobenzene 645.43
    dibromomethane 750.43
    1,1,2,2-tetrachloroethane 799.21
    2-methyl-cyclohexyl acetate 208.2
    tetrabutyl urea 154.15
    diisobutyl methanol 106.24
    2-phenylethanol 356.03
    styrene 278.63
    dioctyl adipate 161.18
    dimethyl sulfate 143.39
    ethyl butyrate 203.48
    methyl lactate 112.38
    butyl lactate 165.8
    diethyl carbonate 149.68
    propanediol butyl ether 193.59
    triethyl orthoformate 157.92
    p-tert-butyltoluene 145.32
    methyl 4-tert-butylbenzoate 212.13
    morpholine 826.62
    tert-butylamine 196.08
    n-dodecanol 88.35
    dimethoxymethane 389.95
    ethylene carbonate 370.88
    cyrene 209.16
    2-ethoxyethyl acetate 256.23
    2-ethylhexyl acetate 256.82
    1,2,4-trichlorobenzene 479.98
    4-methylpyridine 875.82
    dibutyl ether 180.27
    2,6-dimethyl-4-heptanol 106.24
    DEF 323.4
    dimethyl isosorbide 366.99
    tetrachloroethylene 554.67
    eugenol 202.74
    triacetin 210.08
    span 80 210.93
    1,4-butanediol 90.97
    1,1-dichloroethane 572.5
    2-methyl-1-pentanol 235.46
    methyl formate 251.55
    2-methyl-1-butanol 284.54
    n-decane 40.74
    butyronitrile 410.32
    3,7-dimethyl-1-octanol 166.06
    1-chlorooctane 145.28
    1-chlorotetradecane 62.52
    n-nonane 38.57
    undecane 30.42
    tert-butylcyclohexane 55.28
    cyclooctane 55.33
    cyclopentanol 369.55
    tetrahydropyran 860.5
    tert-amyl methyl ether 201.54
    2,5,8-trioxanonane 266.88
    1-hexene 190.95
    2-isopropoxyethanol 152.61
    2,2,2-trifluoroethanol 92.98
    methyl butyrate 244.79

    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