4-tert-Butylcyclohexanone

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  • Identifiers

    CAS number
    98-53-3

    Molecular formula
    C10H18O

    SMILES
    CC(C)(C)C1CCC(=O)CC1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Woody 88.08%
    Camphoreous 65.85%
    Dry 53.6%
    Mint 53.27%
    Cedar 47.29%
    Amber 46.36%
    Musk 44.7%
    Earthy 39.82%
    Leathery 39.44%
    Animal 38.33%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    226°C

    Flash point est.
    76.51 ˚C

  • Synonyms

    • 4-tert-Butylcyclohexanone
    • 98-53-3
    • 4-(tert-Butyl)cyclohexanone
    • p-tert-Butylcyclohexanone
    • 4-tert-butylcyclohexan-1-one
    • Cyclohexanone, 4-(1,1-dimethylethyl)-
    • Cyclohexanone, p-tert-butyl-
    • Cyclohexanone, 4-tert-butyl-
    • 4-t-Butylcyclohexanone
    • 4-(tert-butyl)cyclohexan-1-one
    • C 64
    • NSC 73717
    • .gamma.-tert-Butylcyclohexanone
    • EINECS 202-678-5
    • MFCD00001642
    • BRN 0507309
    • DTXSID7044394
    • UNII-4M45G11K23
    • AI3-04092
    • 4-(1,1-dimethylethyl)cyclohexanone
    • NSC-73717
    • 4M45G11K23
    • DTXCID5024394
    • 4-TERT.BUTYL-CYCLOHEXANONE
    • EC 202-678-5
    • 4-07-00-00082 (Beilstein Handbook Reference)
    • Spiroxamine-ketone
    • 4-tertbutylcyclohexanone
    • 4-t-butyl cyclohexanone
    • 4-terbutyl-cyclohexanone
    • 4-tert butylcyclohexanone
    • 4tert-butyl cyclohexanone
    • 4-tert-butyl cyclohexanone
    • 4-tert-butyl-cyclohexanone
    • 4-|tert|-Butylcyclohexanone
    • gamma-tert-Butylcyclohexanone
    • SCHEMBL41691
    • 4-tert-butyl-cyclohexan-1-one
    • CHEMBL3188541
    • L6VTJ DX1&1&1
    • 4-tert-Butylcyclohexanone, 99%
    • CHEBI:188365
    • WLN: L6VTJ DX1&1&1
    • BCP22018
    • NSC73717
    • Tox21_302032
    • Cyclohexanone, 4-tert-butyl-(8CI)
    • STK530988
    • 4-(1,1-dimethylethyl)-cyclohexanone
    • AKOS000119562
    • CS-W010932
    • FS-4254
    • CAS-98-53-3
    • NCGC00255976-01
    • SY033180
    • B1074
    • NS00003179
    • EN300-20049
    • Q27260077
    • F0001-2317
    • Z104476590
    • 202-678-5
    • 4-(1,1-Dimethylethyl)cyclohexanone; C 64; NSC 73717; p-tert-Butylcyclohexanone; gamma-tert-Butylcyclohexanone;

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 482.2
    methanol 388.52
    isopropanol 386.56
    water 1.46
    ethyl acetate 1172.19
    n-propanol 409.41
    acetone 1036.78
    n-butanol 400.49
    acetonitrile 816.65
    DMF 852.66
    toluene 491.54
    isobutanol 298.12
    1,4-dioxane 1555.14
    methyl acetate 927.44
    THF 2441.68
    2-butanone 895.2
    n-pentanol 198.45
    sec-butanol 296.78
    n-hexane 94.44
    ethylene glycol 82.78
    NMP 1166.33
    cyclohexane 216.14
    DMSO 589.44
    n-butyl acetate 831.79
    n-octanol 247.57
    chloroform 2325.11
    n-propyl acetate 497.48
    acetic acid 541.65
    dichloromethane 1964.69
    cyclohexanone 1306.79
    propylene glycol 134.7
    isopropyl acetate 772.85
    DMAc 718.85
    2-ethoxyethanol 319.79
    isopentanol 358.0
    n-heptane 102.17
    ethyl formate 542.11
    1,2-dichloroethane 1155.7
    n-hexanol 432.39
    2-methoxyethanol 593.65
    isobutyl acetate 353.65
    tetrachloromethane 419.4
    n-pentyl acetate 468.84
    transcutol 2168.95
    n-heptanol 212.44
    ethylbenzene 243.35
    MIBK 470.14
    2-propoxyethanol 657.5
    tert-butanol 498.45
    MTBE 650.12
    2-butoxyethanol 410.21
    propionic acid 491.6
    o-xylene 301.83
    formic acid 158.77
    diethyl ether 802.73
    m-xylene 351.76
    p-xylene 321.64
    chlorobenzene 779.25
    dimethyl carbonate 365.32
    n-octane 39.83
    formamide 281.82
    cyclopentanone 1786.16
    2-pentanone 789.4
    anisole 536.25
    cyclopentyl methyl ether 1009.42
    gamma-butyrolactone 2063.88
    1-methoxy-2-propanol 512.4
    pyridine 964.15
    3-pentanone 633.78
    furfural 1355.2
    n-dodecane 31.39
    diethylene glycol 399.25
    diisopropyl ether 304.1
    tert-amyl alcohol 356.7
    acetylacetone 1037.93
    n-hexadecane 37.69
    acetophenone 462.84
    methyl propionate 775.95
    isopentyl acetate 723.12
    trichloroethylene 2127.33
    n-nonanol 218.09
    cyclohexanol 449.02
    benzyl alcohol 293.13
    2-ethylhexanol 298.15
    isooctanol 171.42
    dipropyl ether 495.6
    1,2-dichlorobenzene 711.47
    ethyl lactate 212.7
    propylene carbonate 1157.33
    n-methylformamide 476.28
    2-pentanol 290.14
    n-pentane 99.36
    1-propoxy-2-propanol 540.32
    1-methoxy-2-propyl acetate 884.43
    2-(2-methoxypropoxy) propanol 497.16
    mesitylene 235.77
    ε-caprolactone 1195.33
    p-cymene 215.4
    epichlorohydrin 1804.45
    1,1,1-trichloroethane 1355.14
    2-aminoethanol 195.22
    morpholine-4-carbaldehyde 1124.89
    sulfolane 1598.74
    2,2,4-trimethylpentane 53.28
    2-methyltetrahydrofuran 1541.51
    n-hexyl acetate 754.46
    isooctane 50.19
    2-(2-butoxyethoxy)ethanol 678.1
    sec-butyl acetate 415.32
    tert-butyl acetate 814.67
    decalin 92.74
    glycerin 175.25
    diglyme 1173.74
    acrylic acid 409.69
    isopropyl myristate 288.19
    n-butyric acid 732.86
    acetyl acetate 847.47
    di(2-ethylhexyl) phthalate 237.27
    ethyl propionate 503.76
    nitromethane 1090.01
    1,2-diethoxyethane 806.75
    benzonitrile 556.4
    trioctyl phosphate 179.64
    1-bromopropane 657.38
    gamma-valerolactone 1821.37
    n-decanol 155.51
    triethyl phosphate 246.57
    4-methyl-2-pentanol 206.99
    propionitrile 586.3
    vinylene carbonate 928.14
    1,1,2-trichlorotrifluoroethane 845.66
    DMS 622.56
    cumene 170.33
    2-octanol 153.56
    2-hexanone 431.6
    octyl acetate 347.44
    limonene 319.87
    1,2-dimethoxyethane 691.27
    ethyl orthosilicate 239.6
    tributyl phosphate 254.84
    diacetone alcohol 601.31
    N,N-dimethylaniline 289.3
    acrylonitrile 646.3
    aniline 484.63
    1,3-propanediol 307.0
    bromobenzene 859.4
    dibromomethane 1257.72
    1,1,2,2-tetrachloroethane 1558.45
    2-methyl-cyclohexyl acetate 455.51
    tetrabutyl urea 272.11
    diisobutyl methanol 202.29
    2-phenylethanol 424.73
    styrene 294.71
    dioctyl adipate 405.02
    dimethyl sulfate 497.89
    ethyl butyrate 585.57
    methyl lactate 298.24
    butyl lactate 342.87
    diethyl carbonate 389.82
    propanediol butyl ether 361.32
    triethyl orthoformate 395.57
    p-tert-butyltoluene 222.2
    methyl 4-tert-butylbenzoate 472.57
    morpholine 1473.28
    tert-butylamine 376.44
    n-dodecanol 118.92
    dimethoxymethane 675.37
    ethylene carbonate 795.46
    cyrene 372.64
    2-ethoxyethyl acetate 677.73
    2-ethylhexyl acetate 571.58
    1,2,4-trichlorobenzene 850.82
    4-methylpyridine 969.66
    dibutyl ether 439.09
    2,6-dimethyl-4-heptanol 202.29
    DEF 717.73
    dimethyl isosorbide 975.03
    tetrachloroethylene 995.63
    eugenol 390.32
    triacetin 658.91
    span 80 438.75
    1,4-butanediol 96.69
    1,1-dichloroethane 1234.73
    2-methyl-1-pentanol 191.18
    methyl formate 430.11
    2-methyl-1-butanol 293.67
    n-decane 57.35
    butyronitrile 633.19
    3,7-dimethyl-1-octanol 260.36
    1-chlorooctane 237.66
    1-chlorotetradecane 92.62
    n-nonane 56.93
    undecane 40.78
    tert-butylcyclohexane 85.22
    cyclooctane 82.62
    cyclopentanol 540.99
    tetrahydropyran 1451.43
    tert-amyl methyl ether 438.9
    2,5,8-trioxanonane 756.88
    1-hexene 246.54
    2-isopropoxyethanol 272.7
    2,2,2-trifluoroethanol 278.11
    methyl butyrate 568.93

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.027 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.26 %
Category 2
Products applied to the axillae
 0.008 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.26 %
Category 3
Products applied to the face/body using fingertips
 0.16 % Category 8
Products with significant anogenital exposure
 0.013 %
Category 4
Products related to fine fragrance
 0.15 % Category 9
Products with body and hand exposure, primarily rinse off
 0.29 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.038 % Category 10A
Household care products with mostly hand contact
 0.13 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.038 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.52 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.038 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.013 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.013 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.013 %
Category 6
Products with oral and lip exposure
 0.088 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 58 %