2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-

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  • Identifiers

    CAS number
    17874-34-9

    Molecular formula
    C15H18O2

    SMILES
    CC1=CC2=C(C(=C1)C(C)(C)C)OC(=O)C=C2C

  • Odor profile

    Fragrance
    Leathery 43.68%
    Dry 41.61%
    Woody 41.45%
    Musk 41.11%
    Animal 40.6%
    Phenolic 39.93%
    Spicy 30.4%
    Tobacco 30.1%
    Amber 28.85%
    Fatty 27.98%

     

    Flavor
    Bitter 41.14%
    Phenolic 33.58%
    Camphor 31.55%
    Woody 30.22%
    Musty 27.24%
    Leather 23.57%
    Medicinal 22.28%
    Thymol 21.36%
    Eugenol 21.12%
    Spice 21.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    6.65 (neutral)

    Molecular weight
    230.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    364°C

    Flash point

    • 147.55 ˚C est.

  • Synonyms

    • 17874-34-9
    • 4,6-Dimethyl-8-tert-butylcoumarin
    • 2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-
    • 8-tert-Butyl-4,6-dimethyl-2-benzopyrone
    • 8-tert-butyl-4,6-dimethylchromen-2-one
    • 8-tert-Butyl-4,6-dimethylcoumarin
    • EINECS 241-827-9
    • COUMARIN, 8-tert-BUTYL-4,6-DIMETHYL-
    • Coumarin, 4,6-dimethyl-8-(1,1-dimethylethy)-
    • Coumarin, 8-tert-butyl-4,6-dimethyl- (8CI); 8-(1,1-Dimethylethyl)-4,6-dimethyl-2H-1-benzopyran-2-one; 4,6-Dimethyl-8-tert-butylcoumarin; 8-(tert-Butyl)-4,6-dimethyl-2H-chromen-2-one
    • SCHEMBL4595598
    • DTXSID90884992
    • SIOLFBILQBRZOC-UHFFFAOYSA-N
    • 4,6-dimethyl-8-tert.-butylcoumarin
    • 8-tert-butyl-4,6-dimethyl coumarin
    • AKOS005158094
    • DB-305310
    • NS00125312
    • 4,6-Dimethyl-8-(2-methyl-2-propanyl)-2H-chromen-2-one
    • 4,6-Dimethyl-8-tert-butylcoumarin 100 microg/mL in Acetonitrile

  • Applications

    2H-1-Benzopyran-2-one, 8-(1,1-dimethylethyl)-4,6-dimethyl-, CAS 17874-34-9 is a coumarin-derived lactone that is primarily used as a fragrance ingredient and fixative in perfumery, cosmetics, and household products; it also serves as a synthetic intermediate for pharmaceuticals and for dye precursors used in plastics and inks; it may be employed as a flavor/aroma component in certain food formulations subject to local regulations and formulation limits; in addition, it functions as a precursor for specialty polymers and coating formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 110.41
    methanol 72.08
    isopropanol 128.5
    water 0.07
    ethyl acetate 253.69
    n-propanol 155.74
    acetone 332.5
    n-butanol 151.88
    acetonitrile 146.09
    DMF 904.83
    toluene 275.16
    isobutanol 152.65
    1,4-dioxane 402.32
    methyl acetate 291.91
    THF 1070.06
    2-butanone 459.33
    n-pentanol 134.27
    sec-butanol 179.16
    n-hexane 30.62
    ethylene glycol 16.57
    NMP 755.69
    cyclohexane 37.96
    DMSO 273.8
    n-butyl acetate 344.06
    n-octanol 125.45
    chloroform 609.49
    n-propyl acetate 240.41
    acetic acid 80.89
    dichloromethane 607.37
    cyclohexanone 689.62
    propylene glycol 46.75
    isopropyl acetate 170.17
    DMAc 601.22
    2-ethoxyethanol 125.14
    isopentanol 140.82
    n-heptane 33.21
    ethyl formate 203.43
    1,2-dichloroethane 432.52
    n-hexanol 249.29
    2-methoxyethanol 199.78
    isobutyl acetate 184.64
    tetrachloromethane 57.46
    n-pentyl acetate 245.72
    transcutol 164.61
    n-heptanol 129.72
    ethylbenzene 188.52
    MIBK 201.03
    2-propoxyethanol 289.91
    tert-butanol 159.03
    MTBE 198.35
    2-butoxyethanol 164.85
    propionic acid 132.46
    o-xylene 178.36
    formic acid 17.08
    diethyl ether 164.86
    m-xylene 212.18
    p-xylene 268.52
    chlorobenzene 287.47
    dimethyl carbonate 109.15
    n-octane 21.39
    formamide 44.41
    cyclopentanone 985.05
    2-pentanone 337.2
    anisole 240.95
    cyclopentyl methyl ether 406.06
    gamma-butyrolactone 848.34
    1-methoxy-2-propanol 195.03
    pyridine 535.9
    3-pentanone 284.07
    furfural 493.21
    n-dodecane 17.34
    diethylene glycol 106.89
    diisopropyl ether 59.91
    tert-amyl alcohol 185.57
    acetylacetone 280.1
    n-hexadecane 20.67
    acetophenone 256.27
    methyl propionate 269.55
    isopentyl acetate 299.44
    trichloroethylene 815.69
    n-nonanol 115.99
    cyclohexanol 205.41
    benzyl alcohol 177.4
    2-ethylhexanol 179.6
    isooctanol 108.53
    dipropyl ether 166.98
    1,2-dichlorobenzene 228.42
    ethyl lactate 105.03
    propylene carbonate 372.98
    n-methylformamide 249.48
    2-pentanol 123.18
    n-pentane 22.05
    1-propoxy-2-propanol 232.16
    1-methoxy-2-propyl acetate 252.63
    2-(2-methoxypropoxy) propanol 144.1
    mesitylene 108.87
    ε-caprolactone 544.9
    p-cymene 131.08
    epichlorohydrin 798.44
    1,1,1-trichloroethane 309.7
    2-aminoethanol 51.47
    morpholine-4-carbaldehyde 563.63
    sulfolane 680.79
    2,2,4-trimethylpentane 17.44
    2-methyltetrahydrofuran 612.85
    n-hexyl acetate 310.9
    isooctane 11.64
    2-(2-butoxyethoxy)ethanol 152.0
    sec-butyl acetate 169.04
    tert-butyl acetate 182.19
    decalin 33.38
    glycerin 44.58
    diglyme 259.28
    acrylic acid 101.92
    isopropyl myristate 114.68
    n-butyric acid 191.77
    acetyl acetate 117.23
    di(2-ethylhexyl) phthalate 106.97
    ethyl propionate 213.09
    nitromethane 229.43
    1,2-diethoxyethane 160.34
    benzonitrile 252.65
    trioctyl phosphate 92.33
    1-bromopropane 303.57
    gamma-valerolactone 871.72
    n-decanol 93.69
    triethyl phosphate 94.76
    4-methyl-2-pentanol 77.01
    propionitrile 209.79
    vinylene carbonate 316.66
    1,1,2-trichlorotrifluoroethane 233.69
    DMS 201.81
    cumene 126.31
    2-octanol 118.34
    2-hexanone 300.82
    octyl acetate 159.41
    limonene 168.62
    1,2-dimethoxyethane 335.37
    ethyl orthosilicate 89.51
    tributyl phosphate 96.39
    diacetone alcohol 199.08
    N,N-dimethylaniline 198.72
    acrylonitrile 254.31
    aniline 207.44
    1,3-propanediol 88.0
    bromobenzene 321.44
    dibromomethane 423.44
    1,1,2,2-tetrachloroethane 562.38
    2-methyl-cyclohexyl acetate 207.72
    tetrabutyl urea 146.64
    diisobutyl methanol 87.38
    2-phenylethanol 243.68
    styrene 182.44
    dioctyl adipate 146.63
    dimethyl sulfate 177.14
    ethyl butyrate 217.68
    methyl lactate 103.29
    butyl lactate 154.38
    diethyl carbonate 124.84
    propanediol butyl ether 134.18
    triethyl orthoformate 135.09
    p-tert-butyltoluene 124.14
    methyl 4-tert-butylbenzoate 232.31
    morpholine 497.25
    tert-butylamine 103.52
    n-dodecanol 73.38
    dimethoxymethane 338.77
    ethylene carbonate 256.14
    cyrene 202.45
    2-ethoxyethyl acetate 224.13
    2-ethylhexyl acetate 266.77
    1,2,4-trichlorobenzene 264.37
    4-methylpyridine 579.4
    dibutyl ether 144.81
    2,6-dimethyl-4-heptanol 87.38
    DEF 389.84
    dimethyl isosorbide 305.66
    tetrachloroethylene 277.91
    eugenol 198.43
    triacetin 178.85
    span 80 152.58
    1,4-butanediol 46.62
    1,1-dichloroethane 390.51
    2-methyl-1-pentanol 141.56
    methyl formate 214.21
    2-methyl-1-butanol 162.32
    n-decane 28.33
    butyronitrile 232.14
    3,7-dimethyl-1-octanol 118.59
    1-chlorooctane 120.71
    1-chlorotetradecane 51.64
    n-nonane 27.23
    undecane 21.83
    tert-butylcyclohexane 32.68
    cyclooctane 16.46
    cyclopentanol 276.19
    tetrahydropyran 471.08
    tert-amyl methyl ether 188.23
    2,5,8-trioxanonane 172.97
    1-hexene 129.9
    2-isopropoxyethanol 118.01
    2,2,2-trifluoroethanol 34.73
    methyl butyrate 313.36

    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
4,6-Dimethyl-8-tert-butylcoumarin should not be used as a fragrance ingredient