4'-tert-Butyl-2',6'-dimethylacetophenone

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  • Identifiers

    CAS number
    2040-10-0

    Molecular formula
    C14H20O

    SMILES
    CC1=CC(=CC(=C1C(=O)C)C)C(C)(C)C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 66.27%
    Musk 59.0%
    Dry 53.64%
    Amber 42.75%
    Sweet 42.71%
    Leathery 39.59%
    Powdery 39.07%
    Floral 38.82%
    Orris 35.9%
    Animal 35.79%

     

    Flavor
    Woody 60.57%
    Camphor 38.76%
    Phenolic 35.88%
    Musty 35.48%
    Herbal 30.98%
    Leather 29.47%
    Earthy 28.75%
    Floral 28.02%
    Spice 23.89%
    Wood 23.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.94 (neutral)

    Molecular weight
    204.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    264°C

    Flash point

    • 114.11 ˚C est.

  • Synonyms

    • 2040-10-0
    • 4'-tert-Butyl-2',6'-dimethylacetophenone
    • Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethylphenyl]-
    • Acetophenone, 4'-tert-butyl-2',6'-dimethyl-
    • 1-(4-tert-butyl-2,6-dimethylphenyl)ethanone
    • UNII-UN0DL0NR1U
    • UN0DL0NR1U
    • 4-tert-butyl-2,6-dimethylacetophenone
    • DTXSID9047120
    • EINECS 218-037-8
    • NSC 15340
    • NSC-15340
    • F-17LOP
    • Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethylphenyl)-
    • DTXCID7027120
    • 4-t-Butyl-2,6-dimethylacetophenone
    • NSC15340
    • Acetophenone,6'-dimethyl-
    • 1-(4-tert-butyl-2,6-dimethylphenyl)ethan-1-one
    • SCHEMBL112083
    • CHEMBL3184068
    • Tox21_302639
    • AKOS022538895
    • 4'-t-butyl-2',6'-dimethylacetophenone
    • NCGC00256692-01
    • CAS-2040-10-0
    • NS00010039
    • G77488
    • 1-(4-(tert-Butyl)-2,6-dimethylphenyl)ethanone
    • Ethanone,1-dimethylethyl)-2,6-dimethylphenyl]-
    • 4'-tert-Butyl-2',6'-dimethylacetophenone, 98%
    • Acetophenone, 4'-tert-butyl-2',6'-dimethyl-(8CI)
    • Q27291152
    • 218-037-8

  • Applications

    4'-tert-Butyl-2',6'-dimethylacetophenone (CAS 2040-10-0) is primarily used as an odorant and as an intermediate in aroma-chemical synthesis; practical applications span perfumery/fragrance and cosmetics/personal care as a fragrance ingredient, in household products as a scent additive for cleaners and air fresheners, and in industrial manufacturing as an intermediate for the synthesis of other aroma compounds in the chemical industry.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2027.47
    methanol 2091.95
    isopropanol 1908.68
    water 6.29
    ethyl acetate 4118.05
    n-propanol 2690.62
    acetone 4362.88
    n-butanol 2519.06
    acetonitrile 4308.71
    DMF 6630.88
    toluene 4389.46
    isobutanol 2453.79
    1,4-dioxane 5505.84
    methyl acetate 4175.95
    THF 8992.69
    2-butanone 5351.95
    n-pentanol 1546.19
    sec-butanol 2574.53
    n-hexane 2422.38
    ethylene glycol 363.78
    NMP 6249.48
    cyclohexane 3457.59
    DMSO 2660.65
    n-butyl acetate 2090.79
    n-octanol 1194.03
    chloroform 8412.32
    n-propyl acetate 1855.73
    acetic acid 1477.57
    dichloromethane 6819.98
    cyclohexanone 7682.69
    propylene glycol 561.42
    isopropyl acetate 2474.47
    DMAc 5016.85
    2-ethoxyethanol 1653.14
    isopentanol 2145.61
    n-heptane 565.1
    ethyl formate 1973.75
    1,2-dichloroethane 6717.77
    n-hexanol 2282.8
    2-methoxyethanol 3078.44
    isobutyl acetate 1185.74
    tetrachloromethane 2414.23
    n-pentyl acetate 1575.06
    transcutol 2969.59
    n-heptanol 925.2
    ethylbenzene 2153.58
    MIBK 2436.67
    2-propoxyethanol 2616.25
    tert-butanol 2177.62
    MTBE 4762.13
    2-butoxyethanol 1240.85
    propionic acid 2194.55
    o-xylene 2401.85
    formic acid 585.44
    diethyl ether 6105.97
    m-xylene 2764.34
    p-xylene 2417.53
    chlorobenzene 3687.99
    dimethyl carbonate 1894.3
    n-octane 265.57
    formamide 997.01
    cyclopentanone 7666.46
    2-pentanone 4660.36
    anisole 2436.67
    cyclopentyl methyl ether 7946.29
    gamma-butyrolactone 6432.87
    1-methoxy-2-propanol 2560.33
    pyridine 5156.94
    3-pentanone 4804.74
    furfural 3449.12
    n-dodecane 115.43
    diethylene glycol 1204.66
    diisopropyl ether 2115.76
    tert-amyl alcohol 2647.61
    acetylacetone 3018.94
    n-hexadecane 146.37
    acetophenone 1758.22
    methyl propionate 4112.61
    isopentyl acetate 1832.0
    trichloroethylene 9430.48
    n-nonanol 912.89
    cyclohexanol 4148.77
    benzyl alcohol 1369.96
    2-ethylhexanol 1310.86
    isooctanol 738.99
    dipropyl ether 1851.79
    1,2-dichlorobenzene 2706.02
    ethyl lactate 665.7
    propylene carbonate 2758.15
    n-methylformamide 3278.94
    2-pentanol 2239.64
    n-pentane 1518.22
    1-propoxy-2-propanol 1556.6
    1-methoxy-2-propyl acetate 1868.94
    2-(2-methoxypropoxy) propanol 761.03
    mesitylene 1693.02
    ε-caprolactone 5132.04
    p-cymene 675.96
    epichlorohydrin 7736.74
    1,1,1-trichloroethane 6472.55
    2-aminoethanol 817.92
    morpholine-4-carbaldehyde 4494.27
    sulfolane 5401.49
    2,2,4-trimethylpentane 598.61
    2-methyltetrahydrofuran 8737.23
    n-hexyl acetate 2771.48
    isooctane 430.64
    2-(2-butoxyethoxy)ethanol 1197.59
    sec-butyl acetate 1438.66
    tert-butyl acetate 2507.57
    decalin 1019.12
    glycerin 678.35
    diglyme 2507.41
    acrylic acid 1609.65
    isopropyl myristate 629.42
    n-butyric acid 2670.96
    acetyl acetate 1898.68
    di(2-ethylhexyl) phthalate 444.98
    ethyl propionate 2143.0
    nitromethane 3659.93
    1,2-diethoxyethane 1755.98
    benzonitrile 2016.53
    trioctyl phosphate 401.83
    1-bromopropane 5351.61
    gamma-valerolactone 6426.21
    n-decanol 570.61
    triethyl phosphate 600.11
    4-methyl-2-pentanol 1097.22
    propionitrile 3985.46
    vinylene carbonate 2282.41
    1,1,2-trichlorotrifluoroethane 3172.57
    DMS 1940.85
    cumene 1156.05
    2-octanol 844.35
    2-hexanone 2397.06
    octyl acetate 881.26
    limonene 1186.06
    1,2-dimethoxyethane 3137.0
    ethyl orthosilicate 629.29
    tributyl phosphate 518.69
    diacetone alcohol 1935.83
    N,N-dimethylaniline 1624.2
    acrylonitrile 3806.37
    aniline 3000.91
    1,3-propanediol 1315.53
    bromobenzene 4147.0
    dibromomethane 5352.22
    1,1,2,2-tetrachloroethane 7868.41
    2-methyl-cyclohexyl acetate 1058.02
    tetrabutyl urea 637.97
    diisobutyl methanol 574.07
    2-phenylethanol 1434.34
    styrene 2313.56
    dioctyl adipate 664.12
    dimethyl sulfate 2415.78
    ethyl butyrate 1220.65
    methyl lactate 1210.64
    butyl lactate 917.03
    diethyl carbonate 762.84
    propanediol butyl ether 979.44
    triethyl orthoformate 876.25
    p-tert-butyltoluene 696.83
    methyl 4-tert-butylbenzoate 1140.55
    morpholine 6956.95
    tert-butylamine 1862.32
    n-dodecanol 382.87
    dimethoxymethane 4315.65
    ethylene carbonate 2228.98
    cyrene 927.69
    2-ethoxyethyl acetate 1679.87
    2-ethylhexyl acetate 1744.66
    1,2,4-trichlorobenzene 2874.91
    4-methylpyridine 5978.15
    dibutyl ether 1609.43
    2,6-dimethyl-4-heptanol 574.07
    DEF 5331.86
    dimethyl isosorbide 1466.24
    tetrachloroethylene 5133.1
    eugenol 930.45
    triacetin 1247.77
    span 80 777.55
    1,4-butanediol 514.55
    1,1-dichloroethane 6645.26
    2-methyl-1-pentanol 1449.94
    methyl formate 2293.01
    2-methyl-1-butanol 2531.39
    n-decane 288.8
    butyronitrile 3582.74
    3,7-dimethyl-1-octanol 859.47
    1-chlorooctane 1206.58
    1-chlorotetradecane 305.62
    n-nonane 350.46
    undecane 173.67
    tert-butylcyclohexane 807.4
    cyclooctane 1280.96
    cyclopentanol 3533.6
    tetrahydropyran 9445.28
    tert-amyl methyl ether 4072.86
    2,5,8-trioxanonane 1194.27
    1-hexene 3789.49
    2-isopropoxyethanol 1183.8
    2,2,2-trifluoroethanol 895.95
    methyl butyrate 2422.48

    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