6-tert-Butyl-3-methylanisole

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  • Identifiers

    CAS number
    88-40-4

    Molecular formula
    C12H18O

    SMILES
    CC1=CC(=C(C=C1)C(C)(C)C)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 63.37%
    Leathery 51.59%
    Spicy 51.16%
    Phenolic 50.06%
    Herbal 40.46%
    Dry 39.34%
    Camphoreous 38.09%
    Earthy 35.03%
    Vetiver 34.2%
    Medicinal 33.53%

     

    Flavor
    Phenolic 40.33%
    Camphor 40.07%
    Musty 35.73%
    Woody 31.27%
    Leather 27.77%
    Earthy 25.78%
    Spice 24.6%
    Herbal 23.76%
    Medicinal 23.73%
    Mild 23.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.88 (neutral)

    Molecular weight
    178.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    231°C

    Flash point

    • 87.27 ˚C est.

  • Synonyms

    • 2-tert-Butyl-5-methylanisole
    • 88-40-4
    • Benzene, 1-(1,1-dimethylethyl)-2-methoxy-4-methyl-
    • 1-tert-Butyl-2-Methoxy-4-methylbenzene
    • 6-tert-Butyl-3-Methylanisole
    • Anisole, 2-tert-butyl-5-methyl-
    • PZP00ZS37E
    • AI3-02456
    • EINECS 201-827-1
    • DTXSID2058966
    • NFDFEFJTYRAHEM-UHFFFAOYSA-
    • 4-TERT-BUTYL-3-METHOXYTOLUENE
    • 1-(1,1-DIMETHYLETHYL)-2-METHOXY-4-METHYLBENZENE
    • 1-tert-butyl-2-methoxy-4-methyl-benzene
    • UNII-PZP00ZS37E
    • Benzene,1-(1,1-dimethylethyl)-2-methoxy-4-methyl-
    • 2-tert-butyl-5-methyl anisole
    • SCHEMBL6370651
    • DTXCID2048614
    • AKOS006227634
    • DB-285156
    • NS00010170
    • Q27286822
    • 201-827-1

  • Applications

    6-tert-Butyl-3-methylanisole (CAS 88-40-4) is a substituted anisole commonly used as an aroma-active compound in fragrance-related applications. In perfumery and cosmetics, it functions as an odorant/fragrance ingredient and can serve as a building block for the synthesis of more complex scent molecules; in personal care products such as lotions and shower gels, it contributes to fragrance profiles. In household cleaning products and air fresheners, it is employed to impart or modify aroma. It may be evaluated for use as a flavor/aroma compound in certain food or beverage contexts, subject to regulatory constraints. In industrial manufacturing, it is often used as an intermediate or precursor in the synthesis of additional aroma chemicals and fragrance-related intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 783.26
    methanol 517.68
    isopropanol 1032.26
    water 1.38
    ethyl acetate 1202.16
    n-propanol 983.35
    acetone 1418.82
    n-butanol 972.18
    acetonitrile 1460.62
    DMF 1393.19
    toluene 1095.78
    isobutanol 929.83
    1,4-dioxane 2429.93
    methyl acetate 1158.47
    THF 3198.89
    2-butanone 1288.41
    n-pentanol 637.71
    sec-butanol 1055.68
    n-hexane 839.53
    ethylene glycol 161.16
    NMP 1281.26
    cyclohexane 1363.42
    DMSO 670.26
    n-butyl acetate 1267.24
    n-octanol 810.27
    chloroform 4334.87
    n-propyl acetate 773.57
    acetic acid 688.01
    dichloromethane 3038.55
    cyclohexanone 2343.13
    propylene glycol 319.46
    isopropyl acetate 731.61
    DMAc 875.48
    2-ethoxyethanol 549.87
    isopentanol 783.57
    n-heptane 883.17
    ethyl formate 907.2
    1,2-dichloroethane 1716.79
    n-hexanol 1573.57
    2-methoxyethanol 848.24
    isobutyl acetate 627.54
    tetrachloromethane 1012.36
    n-pentyl acetate 691.53
    transcutol 978.77
    n-heptanol 725.63
    ethylbenzene 764.54
    MIBK 745.88
    2-propoxyethanol 1181.64
    tert-butanol 1364.46
    MTBE 1280.62
    2-butoxyethanol 638.85
    propionic acid 729.75
    o-xylene 748.37
    formic acid 127.31
    diethyl ether 1328.59
    m-xylene 844.4
    p-xylene 970.87
    chlorobenzene 1183.6
    dimethyl carbonate 463.23
    n-octane 313.34
    formamide 195.92
    cyclopentanone 2329.39
    2-pentanone 1140.69
    anisole 942.41
    cyclopentyl methyl ether 1733.59
    gamma-butyrolactone 2167.56
    1-methoxy-2-propanol 843.85
    pyridine 1492.22
    3-pentanone 935.67
    furfural 1318.33
    n-dodecane 230.89
    diethylene glycol 547.5
    diisopropyl ether 565.43
    tert-amyl alcohol 1097.25
    acetylacetone 917.39
    n-hexadecane 259.19
    acetophenone 717.77
    methyl propionate 957.56
    isopentyl acetate 1076.99
    trichloroethylene 2939.17
    n-nonanol 649.6
    cyclohexanol 1539.81
    benzyl alcohol 621.33
    2-ethylhexanol 1032.87
    isooctanol 558.71
    dipropyl ether 1211.82
    1,2-dichlorobenzene 1021.96
    ethyl lactate 408.03
    propylene carbonate 1395.2
    n-methylformamide 627.07
    2-pentanol 849.67
    n-pentane 627.42
    1-propoxy-2-propanol 979.51
    1-methoxy-2-propyl acetate 856.55
    2-(2-methoxypropoxy) propanol 521.93
    mesitylene 620.93
    ε-caprolactone 1645.74
    p-cymene 623.58
    epichlorohydrin 2156.23
    1,1,1-trichloroethane 2521.47
    2-aminoethanol 314.0
    morpholine-4-carbaldehyde 1254.76
    sulfolane 1901.55
    2,2,4-trimethylpentane 273.48
    2-methyltetrahydrofuran 2385.13
    n-hexyl acetate 1203.14
    isooctane 247.27
    2-(2-butoxyethoxy)ethanol 654.86
    sec-butyl acetate 552.66
    tert-butyl acetate 827.22
    decalin 498.13
    glycerin 297.13
    diglyme 1189.19
    acrylic acid 525.44
    isopropyl myristate 525.22
    n-butyric acid 1098.08
    acetyl acetate 678.37
    di(2-ethylhexyl) phthalate 345.88
    ethyl propionate 731.59
    nitromethane 1117.35
    1,2-diethoxyethane 800.02
    benzonitrile 944.55
    trioctyl phosphate 336.42
    1-bromopropane 1582.44
    gamma-valerolactone 2000.21
    n-decanol 508.61
    triethyl phosphate 409.99
    4-methyl-2-pentanol 494.47
    propionitrile 1290.89
    vinylene carbonate 1161.38
    1,1,2-trichlorotrifluoroethane 1008.72
    DMS 642.32
    cumene 569.91
    2-octanol 619.74
    2-hexanone 864.45
    octyl acetate 668.15
    limonene 912.34
    1,2-dimethoxyethane 1303.89
    ethyl orthosilicate 408.92
    tributyl phosphate 348.95
    diacetone alcohol 734.78
    N,N-dimethylaniline 670.9
    acrylonitrile 1093.65
    aniline 836.28
    1,3-propanediol 511.92
    bromobenzene 1417.63
    dibromomethane 2509.88
    1,1,2,2-tetrachloroethane 2668.37
    2-methyl-cyclohexyl acetate 760.19
    tetrabutyl urea 455.19
    diisobutyl methanol 531.75
    2-phenylethanol 821.75
    styrene 788.65
    dioctyl adipate 602.55
    dimethyl sulfate 585.84
    ethyl butyrate 837.25
    methyl lactate 424.65
    butyl lactate 483.32
    diethyl carbonate 571.09
    propanediol butyl ether 591.34
    triethyl orthoformate 617.67
    p-tert-butyltoluene 643.1
    methyl 4-tert-butylbenzoate 684.99
    morpholine 2161.84
    tert-butylamine 1075.76
    n-dodecanol 419.27
    dimethoxymethane 1034.06
    ethylene carbonate 1074.02
    cyrene 558.63
    2-ethoxyethyl acetate 607.63
    2-ethylhexyl acetate 927.06
    1,2,4-trichlorobenzene 1078.34
    4-methylpyridine 1513.65
    dibutyl ether 907.36
    2,6-dimethyl-4-heptanol 531.75
    DEF 972.35
    dimethyl isosorbide 973.17
    tetrachloroethylene 1543.68
    eugenol 531.96
    triacetin 664.25
    span 80 603.73
    1,4-butanediol 254.66
    1,1-dichloroethane 2276.29
    2-methyl-1-pentanol 584.18
    methyl formate 665.17
    2-methyl-1-butanol 815.61
    n-decane 362.57
    butyronitrile 1451.68
    3,7-dimethyl-1-octanol 631.65
    1-chlorooctane 861.52
    1-chlorotetradecane 379.53
    n-nonane 416.89
    undecane 278.63
    tert-butylcyclohexane 441.54
    cyclooctane 572.98
    cyclopentanol 1570.37
    tetrahydropyran 2839.36
    tert-amyl methyl ether 947.9
    2,5,8-trioxanonane 782.82
    1-hexene 1248.77
    2-isopropoxyethanol 483.61
    2,2,2-trifluoroethanol 259.58
    methyl butyrate 923.68

    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