Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-

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  • Identifiers

    CAS number
    13019-04-0

    Molecular formula
    C14H26O

    SMILES
    CC(C)(C)C1CCC(=O)C(C1)C(C)(C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Woody 85.87%
    Camphoreous 68.85%
    Mint 52.11%
    Dry 49.96%
    Pine 47.48%
    Herbal 46.84%
    Cedar 42.88%
    Earthy 41.99%
    Amber 41.92%
    Vetiver 40.06%

     

    Flavor
    Green 47.29%
    Woody 39.18%
    Camphor 37.04%
    Herbal 34.78%
    Minty 28.79%
    Pine 28.43%
    Sweet 26.07%
    Earthy 26.04%
    Musty 25.53%
    Fresh 24.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.09 (weak base)

    Molecular weight
    210.36 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    273°C

    Flash point

    • 104.55 ˚C est.

  • Synonyms

    • 2,4-Di-tert-butylcyclohexanone
    • 13019-04-0
    • Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-
    • DTXSID60864347
    • EC 405-340-7
    • RefChem:580713
    • DTXCID50812877
    • 405-340-7
    • 2,4-ditert-butylcyclohexan-1-one
    • 2,4-BIS(1,1-DIMETHYLETHYL)-CYCLOHEXANONE
    • 2,4-DI-TERT-BUTYLCYCLOHEXAN-1-ONE
    • 2,4-di-t-butylcyclohexanone
    • SCHEMBL722265
    • 2,4 di-tert butylcyclohexanone
    • trans-2,4-Di-t-butylcyclohexanone
    • DB-163536
    • NS00009535
    • Cyclohexanone, 2,4-bis(1,1-dimethylethyl)-, cis-
    • 13019-04-0

  • Applications

    Cyclohexanone, 2,4-bis(1,1-dimethylethyl)- is used primarily as an intermediate in the synthesis of fragrance ingredients and specialty polymers; it can function as a high-boiling solvent or processing aid in coatings, inks, and adhesives; it serves as a building block for pharmaceutical and agrochemical intermediates; it is evaluated as a precursor for polymer stabilizers and related additives; and it may be employed in electronics-related resins and other specialty formulations, depending on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 117.79
    methanol 105.07
    isopropanol 116.95
    water 0.67
    ethyl acetate 237.87
    n-propanol 125.02
    acetone 223.68
    n-butanol 125.54
    acetonitrile 207.54
    DMF 272.01
    toluene 298.55
    isobutanol 115.79
    1,4-dioxane 447.93
    methyl acetate 231.47
    THF 784.33
    2-butanone 239.23
    n-pentanol 93.48
    sec-butanol 130.58
    n-hexane 71.74
    ethylene glycol 21.12
    NMP 535.06
    cyclohexane 151.66
    DMSO 140.71
    n-butyl acetate 332.2
    n-octanol 156.7
    chloroform 962.18
    n-propyl acetate 191.91
    acetic acid 175.6
    dichloromethane 594.25
    cyclohexanone 513.04
    propylene glycol 55.05
    isopropyl acetate 196.24
    DMAc 292.75
    2-ethoxyethanol 95.45
    isopentanol 130.36
    n-heptane 90.82
    ethyl formate 160.83
    1,2-dichloroethane 300.49
    n-hexanol 236.05
    2-methoxyethanol 156.93
    isobutyl acetate 176.61
    tetrachloromethane 192.87
    n-pentyl acetate 199.58
    transcutol 430.99
    n-heptanol 146.23
    ethylbenzene 195.71
    MIBK 166.93
    2-propoxyethanol 265.07
    tert-butanol 180.47
    MTBE 198.72
    2-butoxyethanol 185.65
    propionic acid 163.63
    o-xylene 219.28
    formic acid 40.84
    diethyl ether 152.4
    m-xylene 239.69
    p-xylene 302.68
    chlorobenzene 396.83
    dimethyl carbonate 99.97
    n-octane 35.96
    formamide 59.69
    cyclopentanone 569.82
    2-pentanone 198.05
    anisole 263.99
    cyclopentyl methyl ether 337.17
    gamma-butyrolactone 588.14
    1-methoxy-2-propanol 160.98
    pyridine 442.45
    3-pentanone 176.08
    furfural 521.32
    n-dodecane 29.55
    diethylene glycol 136.82
    diisopropyl ether 93.39
    tert-amyl alcohol 164.98
    acetylacetone 272.85
    n-hexadecane 34.3
    acetophenone 271.85
    methyl propionate 187.93
    isopentyl acetate 339.78
    trichloroethylene 705.92
    n-nonanol 141.77
    cyclohexanol 221.55
    benzyl alcohol 186.32
    2-ethylhexanol 198.09
    isooctanol 132.95
    dipropyl ether 206.18
    1,2-dichlorobenzene 383.68
    ethyl lactate 116.41
    propylene carbonate 465.99
    n-methylformamide 117.92
    2-pentanol 108.22
    n-pentane 56.25
    1-propoxy-2-propanol 254.24
    1-methoxy-2-propyl acetate 317.59
    2-(2-methoxypropoxy) propanol 238.84
    mesitylene 175.61
    ε-caprolactone 475.4
    p-cymene 203.6
    epichlorohydrin 475.49
    1,1,1-trichloroethane 496.16
    2-aminoethanol 60.54
    morpholine-4-carbaldehyde 433.62
    sulfolane 571.74
    2,2,4-trimethylpentane 41.13
    2-methyltetrahydrofuran 509.78
    n-hexyl acetate 314.05
    isooctane 35.39
    2-(2-butoxyethoxy)ethanol 238.64
    sec-butyl acetate 167.39
    tert-butyl acetate 244.02
    decalin 83.95
    glycerin 66.63
    diglyme 386.63
    acrylic acid 144.76
    isopropyl myristate 170.44
    n-butyric acid 235.67
    acetyl acetate 222.62
    di(2-ethylhexyl) phthalate 169.48
    ethyl propionate 185.69
    nitromethane 258.36
    1,2-diethoxyethane 207.09
    benzonitrile 329.9
    trioctyl phosphate 128.69
    1-bromopropane 236.39
    gamma-valerolactone 627.85
    n-decanol 108.67
    triethyl phosphate 160.36
    4-methyl-2-pentanol 89.82
    propionitrile 197.48
    vinylene carbonate 394.15
    1,1,2-trichlorotrifluoroethane 347.44
    DMS 226.36
    cumene 150.88
    2-octanol 114.17
    2-hexanone 187.69
    octyl acetate 197.43
    limonene 249.29
    1,2-dimethoxyethane 223.04
    ethyl orthosilicate 153.18
    tributyl phosphate 145.18
    diacetone alcohol 219.45
    N,N-dimethylaniline 205.32
    acrylonitrile 212.17
    aniline 252.58
    1,3-propanediol 87.92
    bromobenzene 460.42
    dibromomethane 436.9
    1,1,2,2-tetrachloroethane 615.47
    2-methyl-cyclohexyl acetate 320.5
    tetrabutyl urea 171.97
    diisobutyl methanol 134.34
    2-phenylethanol 275.05
    styrene 212.98
    dioctyl adipate 237.88
    dimethyl sulfate 147.21
    ethyl butyrate 257.73
    methyl lactate 121.24
    butyl lactate 189.56
    diethyl carbonate 204.03
    propanediol butyl ether 185.03
    triethyl orthoformate 214.86
    p-tert-butyltoluene 206.99
    methyl 4-tert-butylbenzoate 295.71
    morpholine 436.13
    tert-butylamine 152.97
    n-dodecanol 88.06
    dimethoxymethane 181.46
    ethylene carbonate 324.15
    cyrene 256.82
    2-ethoxyethyl acetate 211.48
    2-ethylhexyl acetate 304.32
    1,2,4-trichlorobenzene 459.27
    4-methylpyridine 480.81
    dibutyl ether 175.16
    2,6-dimethyl-4-heptanol 134.34
    DEF 213.59
    dimethyl isosorbide 502.48
    tetrachloroethylene 363.62
    eugenol 245.35
    triacetin 278.82
    span 80 273.72
    1,4-butanediol 38.06
    1,1-dichloroethane 403.47
    2-methyl-1-pentanol 107.47
    methyl formate 113.06
    2-methyl-1-butanol 123.39
    n-decane 47.09
    butyronitrile 222.81
    3,7-dimethyl-1-octanol 171.09
    1-chlorooctane 137.72
    1-chlorotetradecane 70.05
    n-nonane 46.09
    undecane 35.81
    tert-butylcyclohexane 76.79
    cyclooctane 65.74
    cyclopentanol 234.52
    tetrahydropyran 457.65
    tert-amyl methyl ether 157.49
    2,5,8-trioxanonane 288.25
    1-hexene 141.16
    2-isopropoxyethanol 96.9
    2,2,2-trifluoroethanol 82.56
    methyl butyrate 223.62

    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