3-(Tert-butyl)cyclohexanone

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  • Identifiers

    CAS number
    936-99-2

    Molecular formula
    C10H18O

    SMILES
    CC(C)(C)C1CCCC(=O)C1

    Safety labels

  • Odor profile

    Fragrance
    Woody 80.85%
    Camphoreous 66.63%
    Mint 61.15%
    Herbal 47.16%
    Dry 44.04%
    Earthy 38.15%
    Cedar 37.98%
    Pine 37.93%
    Fresh 37.07%
    Tobacco 35.31%

     

    Flavor
    Minty 48.8%
    Herbal 46.81%
    Woody 41.13%
    Green 36.14%
    Camphor 34.8%
    Spice 30.3%
    Fresh 28.94%
    Mint 28.37%
    Herb 26.16%
    Spicy 25.8%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    8.71 (weak base)

    Molecular weight
    154.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    225°C

    Flash point

    • 73.9 ˚C est.

  • Synonyms

    • 936-99-2
    • 3-(TERT-BUTYL)CYCLOHEXANONE
    • 3-tert-butylcyclohexan-1-one
    • 3-tert-Butylcyclohexanone
    • Cyclohexanone, 3-(1,1-dimethylethyl)-
    • MFCD00962367
    • Cyclohexanone, 3-tert-butyl-
    • GB5DSJ5DKM
    • NSC-103145
    • 3-tert-Butyl-cyclohexanone
    • NSC103145
    • 3-t-butylcyclohexanone
    • UNII-GB5DSJ5DKM
    • 3-tert.butylcyclohexanone
    • 3-tert-Butyl cyclohexanone
    • SCHEMBL918723
    • 3-tert-butyl-cyclohexan-1-one
    • 3-(tert-butyl)cyclohexan-1-one
    • (3-(tert-butyl)cyclohexan-1-one
    • AAA93699
    • 3-(1,1-Dimethylethyl)cyclohexanone
    • AKOS005264405
    • NSC 103145
    • SY407912
    • DB-079663
    • CS-0343255
    • EN300-255367
    • G73087
    • F737972
    • 936-99-2

  • Applications

    3-(Tert-butyl)cyclohexanone (CAS 936-99-2) is primarily used as an organic synthesis intermediate and building block for downstream chemical products. It is commonly evaluated for fragrance applications as a precursor to odorants with woody or amber notes, and may also serve as a fragrance ingredient precursor in cosmetics and personal care formulations. It is used as a starting material in pharmaceutical synthesis to access substituted cyclohexanone motifs, and in polymer and coating chemistries as a precursor to functionalized cyclohexanone derivatives for resins and specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 404.15
    methanol 394.26
    isopropanol 512.14
    water 2.17
    ethyl acetate 555.94
    n-propanol 448.98
    acetone 548.89
    n-butanol 394.27
    acetonitrile 422.12
    DMF 619.04
    toluene 318.44
    isobutanol 373.11
    1,4-dioxane 691.65
    methyl acetate 590.74
    THF 942.65
    2-butanone 623.58
    n-pentanol 238.12
    sec-butanol 449.74
    n-hexane 103.84
    ethylene glycol 130.37
    NMP 462.72
    cyclohexane 126.78
    DMSO 352.92
    n-butyl acetate 464.21
    n-octanol 294.67
    chloroform 1283.18
    n-propyl acetate 263.44
    acetic acid 238.34
    dichloromethane 788.99
    cyclohexanone 688.3
    propylene glycol 246.53
    isopropyl acetate 388.8
    DMAc 575.37
    2-ethoxyethanol 296.95
    isopentanol 354.62
    n-heptane 85.41
    ethyl formate 265.91
    1,2-dichloroethane 506.07
    n-hexanol 569.25
    2-methoxyethanol 481.75
    isobutyl acetate 233.56
    tetrachloromethane 255.7
    n-pentyl acetate 271.37
    transcutol 950.66
    n-heptanol 273.19
    ethylbenzene 229.55
    MIBK 339.97
    2-propoxyethanol 692.94
    tert-butanol 582.86
    MTBE 546.36
    2-butoxyethanol 386.61
    propionic acid 374.02
    o-xylene 251.49
    formic acid 82.58
    diethyl ether 415.91
    m-xylene 283.36
    p-xylene 301.71
    chlorobenzene 413.35
    dimethyl carbonate 184.55
    n-octane 45.38
    formamide 106.76
    cyclopentanone 789.11
    2-pentanone 456.05
    anisole 419.02
    cyclopentyl methyl ether 499.1
    gamma-butyrolactone 694.41
    1-methoxy-2-propanol 555.58
    pyridine 525.91
    3-pentanone 391.11
    furfural 601.75
    n-dodecane 38.88
    diethylene glycol 407.37
    diisopropyl ether 185.56
    tert-amyl alcohol 447.94
    acetylacetone 484.66
    n-hexadecane 43.74
    acetophenone 324.63
    methyl propionate 411.01
    isopentyl acetate 450.56
    trichloroethylene 989.81
    n-nonanol 252.84
    cyclohexanol 380.1
    benzyl alcohol 272.89
    2-ethylhexanol 306.4
    isooctanol 222.93
    dipropyl ether 305.18
    1,2-dichlorobenzene 376.23
    ethyl lactate 190.9
    propylene carbonate 462.24
    n-methylformamide 298.6
    2-pentanol 334.36
    n-pentane 89.65
    1-propoxy-2-propanol 553.85
    1-methoxy-2-propyl acetate 524.57
    2-(2-methoxypropoxy) propanol 364.21
    mesitylene 198.74
    ε-caprolactone 557.7
    p-cymene 180.36
    epichlorohydrin 697.01
    1,1,1-trichloroethane 751.59
    2-aminoethanol 259.88
    morpholine-4-carbaldehyde 582.62
    sulfolane 635.54
    2,2,4-trimethylpentane 54.09
    2-methyltetrahydrofuran 706.4
    n-hexyl acetate 455.47
    isooctane 53.84
    2-(2-butoxyethoxy)ethanol 454.55
    sec-butyl acetate 254.94
    tert-butyl acetate 428.12
    decalin 78.77
    glycerin 264.55
    diglyme 706.71
    acrylic acid 291.99
    isopropyl myristate 195.65
    n-butyric acid 450.63
    acetyl acetate 335.56
    di(2-ethylhexyl) phthalate 169.04
    ethyl propionate 289.47
    nitromethane 434.97
    1,2-diethoxyethane 388.79
    benzonitrile 388.86
    trioctyl phosphate 131.25
    1-bromopropane 445.93
    gamma-valerolactone 829.73
    n-decanol 189.92
    triethyl phosphate 157.8
    4-methyl-2-pentanol 250.7
    propionitrile 481.04
    vinylene carbonate 410.72
    1,1,2-trichlorotrifluoroethane 512.33
    DMS 353.5
    cumene 180.93
    2-octanol 207.16
    2-hexanone 307.0
    octyl acetate 242.18
    limonene 229.79
    1,2-dimethoxyethane 491.39
    ethyl orthosilicate 153.46
    tributyl phosphate 154.46
    diacetone alcohol 450.93
    N,N-dimethylaniline 273.38
    acrylonitrile 483.92
    aniline 340.61
    1,3-propanediol 291.4
    bromobenzene 449.43
    dibromomethane 592.45
    1,1,2,2-tetrachloroethane 907.66
    2-methyl-cyclohexyl acetate 268.67
    tetrabutyl urea 187.46
    diisobutyl methanol 197.62
    2-phenylethanol 380.78
    styrene 252.85
    dioctyl adipate 221.54
    dimethyl sulfate 262.82
    ethyl butyrate 302.02
    methyl lactate 264.12
    butyl lactate 253.13
    diethyl carbonate 215.09
    propanediol butyl ether 390.52
    triethyl orthoformate 225.36
    p-tert-butyltoluene 187.66
    methyl 4-tert-butylbenzoate 345.48
    morpholine 715.4
    tert-butylamine 392.7
    n-dodecanol 146.39
    dimethoxymethane 381.28
    ethylene carbonate 342.49
    cyrene 272.91
    2-ethoxyethyl acetate 337.14
    2-ethylhexyl acetate 340.79
    1,2,4-trichlorobenzene 432.99
    4-methylpyridine 559.53
    dibutyl ether 269.52
    2,6-dimethyl-4-heptanol 197.62
    DEF 389.99
    dimethyl isosorbide 525.73
    tetrachloroethylene 522.03
    eugenol 330.05
    triacetin 400.67
    span 80 345.1
    1,4-butanediol 135.17
    1,1-dichloroethane 737.43
    2-methyl-1-pentanol 223.89
    methyl formate 228.54
    2-methyl-1-butanol 328.29
    n-decane 63.84
    butyronitrile 461.16
    3,7-dimethyl-1-octanol 290.42
    1-chlorooctane 214.76
    1-chlorotetradecane 91.04
    n-nonane 64.02
    undecane 48.4
    tert-butylcyclohexane 87.35
    cyclooctane 56.93
    cyclopentanol 416.16
    tetrahydropyran 676.5
    tert-amyl methyl ether 370.78
    2,5,8-trioxanonane 463.68
    1-hexene 253.62
    2-isopropoxyethanol 283.56
    2,2,2-trifluoroethanol 139.83
    methyl butyrate 322.64

    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