2,4,4-Trimethylcyclohexanone

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  • Identifiers

    CAS number
    2230-70-8

    Molecular formula
    C9H16O

    SMILES
    CC1CC(CCC1=O)(C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Herbal 60.04%
    Camphoreous 59.87%
    Mint 59.4%
    Woody 47.32%
    Tobacco 44.83%
    Ketonic 40.97%
    Fruity 39.11%
    Earthy 37.13%
    Cooling 32.96%
    Fresh 31.13%

     

    Flavor
    Woody 47.63%
    Camphor 42.98%
    Minty 41.27%
    Herbal 39.2%
    Tobacco 34.14%
    Musty 30.36%
    Phenolic 29.71%
    Pungent 28.98%
    Spicy 28.58%
    Fruity 28.57%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.98 (weak base)

    Molecular weight
    140.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    196°C

    Flash point

    • 61.54 ˚C est.

  • Synonyms

    • 2,4,4-Trimethylcyclohexanone
    • 2230-70-8
    • 2,4,4-trimethylcyclohexan-1-one
    • Cyclohexanone, 2,4,4-trimethyl-
    • DTXSID60870948
    • SCHEMBL2691037
    • 1.1.3-Trimethylcyclohexanon-4
    • DTXCID80818625
    • 2,4,4-trimethyl-1-cyclohexanone
    • 2,4,4-trimethyl-cyclohexan-1-one
    • CAA23070
    • AKOS015907291
    • AT33108
    • CS-0265593
    • EN300-99462
    • Z1330860174

  • Applications

    2,4,4-Trimethylcyclohexanone (CAS 2230-70-8) is used primarily as a synthetic intermediate in fragrance chemistry and cosmetic applications. It is commonly employed as a scent-building block in perfume formulations and may be included as a fragrance component in personal care and household products to impart specific odor characteristics. The compound may also serve as an industrial intermediate for further chemical synthesis in specialty fragrance-related materials and potentially in polymer-related applications, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 527.73
    methanol 576.35
    isopropanol 451.12
    water 2.66
    ethyl acetate 558.99
    n-propanol 420.48
    acetone 392.58
    n-butanol 392.67
    acetonitrile 434.36
    DMF 358.16
    toluene 267.44
    isobutanol 283.98
    1,4-dioxane 774.8
    methyl acetate 484.46
    THF 772.36
    2-butanone 403.52
    n-pentanol 215.74
    sec-butanol 315.92
    n-hexane 64.29
    ethylene glycol 116.96
    NMP 269.18
    cyclohexane 73.36
    DMSO 211.81
    n-butyl acetate 511.58
    n-octanol 237.34
    chloroform 1204.08
    n-propyl acetate 233.94
    acetic acid 353.24
    dichloromethane 747.97
    cyclohexanone 463.03
    propylene glycol 168.94
    isopropyl acetate 358.67
    DMAc 331.75
    2-ethoxyethanol 293.93
    isopentanol 342.02
    n-heptane 60.56
    ethyl formate 275.26
    1,2-dichloroethane 423.92
    n-hexanol 525.83
    2-methoxyethanol 516.43
    isobutyl acetate 191.65
    tetrachloromethane 233.59
    n-pentyl acetate 239.77
    transcutol 1279.38
    n-heptanol 239.63
    ethylbenzene 160.23
    MIBK 251.96
    2-propoxyethanol 689.6
    tert-butanol 480.66
    MTBE 415.88
    2-butoxyethanol 373.62
    propionic acid 316.41
    o-xylene 180.75
    formic acid 140.9
    diethyl ether 432.95
    m-xylene 221.36
    p-xylene 211.65
    chlorobenzene 351.52
    dimethyl carbonate 133.95
    n-octane 25.46
    formamide 142.31
    cyclopentanone 477.59
    2-pentanone 347.72
    anisole 311.83
    cyclopentyl methyl ether 364.58
    gamma-butyrolactone 535.95
    1-methoxy-2-propanol 466.35
    pyridine 459.13
    3-pentanone 259.84
    furfural 495.03
    n-dodecane 20.68
    diethylene glycol 416.04
    diisopropyl ether 170.3
    tert-amyl alcohol 322.16
    acetylacetone 368.13
    n-hexadecane 23.79
    acetophenone 239.84
    methyl propionate 324.46
    isopentyl acetate 424.27
    trichloroethylene 832.82
    n-nonanol 201.43
    cyclohexanol 265.09
    benzyl alcohol 213.28
    2-ethylhexanol 282.63
    isooctanol 184.65
    dipropyl ether 280.98
    1,2-dichlorobenzene 310.89
    ethyl lactate 136.29
    propylene carbonate 363.43
    n-methylformamide 245.86
    2-pentanol 277.0
    n-pentane 60.62
    1-propoxy-2-propanol 513.84
    1-methoxy-2-propyl acetate 471.01
    2-(2-methoxypropoxy) propanol 315.1
    mesitylene 151.43
    ε-caprolactone 453.42
    p-cymene 139.15
    epichlorohydrin 574.03
    1,1,1-trichloroethane 574.78
    2-aminoethanol 257.64
    morpholine-4-carbaldehyde 504.9
    sulfolane 378.73
    2,2,4-trimethylpentane 36.62
    2-methyltetrahydrofuran 534.24
    n-hexyl acetate 388.99
    isooctane 38.34
    2-(2-butoxyethoxy)ethanol 458.29
    sec-butyl acetate 211.58
    tert-butyl acetate 361.45
    decalin 49.36
    glycerin 196.07
    diglyme 694.47
    acrylic acid 239.23
    isopropyl myristate 147.24
    n-butyric acid 449.61
    acetyl acetate 319.09
    di(2-ethylhexyl) phthalate 132.45
    ethyl propionate 225.81
    nitromethane 434.79
    1,2-diethoxyethane 489.26
    benzonitrile 328.82
    trioctyl phosphate 96.91
    1-bromopropane 334.95
    gamma-valerolactone 652.01
    n-decanol 144.17
    triethyl phosphate 123.84
    4-methyl-2-pentanol 198.07
    propionitrile 404.69
    vinylene carbonate 346.97
    1,1,2-trichlorotrifluoroethane 405.79
    DMS 262.0
    cumene 127.75
    2-octanol 150.55
    2-hexanone 233.74
    octyl acetate 179.74
    limonene 177.93
    1,2-dimethoxyethane 431.35
    ethyl orthosilicate 129.59
    tributyl phosphate 125.39
    diacetone alcohol 345.8
    N,N-dimethylaniline 196.6
    acrylonitrile 398.2
    aniline 290.76
    1,3-propanediol 321.1
    bromobenzene 372.88
    dibromomethane 526.64
    1,1,2,2-tetrachloroethane 661.86
    2-methyl-cyclohexyl acetate 220.26
    tetrabutyl urea 135.53
    diisobutyl methanol 166.05
    2-phenylethanol 330.11
    styrene 181.49
    dioctyl adipate 175.33
    dimethyl sulfate 156.07
    ethyl butyrate 294.14
    methyl lactate 169.09
    butyl lactate 205.82
    diethyl carbonate 189.28
    propanediol butyl ether 319.6
    triethyl orthoformate 203.6
    p-tert-butyltoluene 147.35
    methyl 4-tert-butylbenzoate 246.32
    morpholine 729.57
    tert-butylamine 342.96
    n-dodecanol 103.32
    dimethoxymethane 307.22
    ethylene carbonate 309.96
    cyrene 188.52
    2-ethoxyethyl acetate 358.4
    2-ethylhexyl acetate 329.29
    1,2,4-trichlorobenzene 346.28
    4-methylpyridine 473.45
    dibutyl ether 245.01
    2,6-dimethyl-4-heptanol 166.05
    DEF 299.77
    dimethyl isosorbide 438.26
    tetrachloroethylene 455.94
    eugenol 239.8
    triacetin 295.5
    span 80 268.88
    1,4-butanediol 118.7
    1,1-dichloroethane 556.12
    2-methyl-1-pentanol 198.28
    methyl formate 183.77
    2-methyl-1-butanol 260.7
    n-decane 36.23
    butyronitrile 434.41
    3,7-dimethyl-1-octanol 244.19
    1-chlorooctane 145.0
    1-chlorotetradecane 56.54
    n-nonane 34.97
    undecane 26.45
    tert-butylcyclohexane 56.02
    cyclooctane 32.99
    cyclopentanol 252.9
    tetrahydropyran 581.96
    tert-amyl methyl ether 273.23
    2,5,8-trioxanonane 420.28
    1-hexene 188.37
    2-isopropoxyethanol 243.38
    2,2,2-trifluoroethanol 149.88
    methyl butyrate 248.23

    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