2,2,4-Trimethylcyclohexan-1-one

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  • Identifiers

    CAS number
    35413-38-8

    Molecular formula
    C9H16O

    SMILES
    CC1CCC(=O)C(C1)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 69.2%
    Mint 65.69%
    Camphoreous 65.44%
    Citrus 43.05%
    Tobacco 42.68%
    Cooling 40.91%
    Fresh 40.61%
    Ketonic 39.91%
    Woody 36.85%
    Earthy 35.69%

     

    Flavor
    Camphor 42.82%
    Woody 41.92%
    Herbal 37.64%
    Minty 37.12%
    Pungent 31.92%
    Tobacco 31.73%
    Musty 29.99%
    Earthy 28.82%
    Phenolic 26.67%
    Spicy 26.17%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    9.13 (weak base)

    Molecular weight
    140.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    197°C

    Flash point

    • 59.81 ˚C est.

  • Synonyms

    • 2,2,4-trimethylcyclohexan-1-one
    • 35413-38-8
    • SCHEMBL811288
    • 35413-38-8

  • Applications

    2,2,4-Trimethylcyclohexan-1-one (CAS 35413-38-8) is primarily used as an odorant and fragrance ingredient in perfumery, contributing woody and green notes in fragrance formulations; it is commonly evaluated as an intermediate in the synthesis of other fragrance compounds; in cosmetics and personal care, it may appear as a fragrance component; in household products such as air fresheners and cleaning or laundry formulations, it can serve as a fragrance additive; in industrial manufacturing it functions as a building block for fragrance chemistry and for more complex cycloalkanone derivatives; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 831.5
    methanol 976.78
    isopropanol 647.97
    water 2.56
    ethyl acetate 818.2
    n-propanol 629.04
    acetone 629.21
    n-butanol 625.11
    acetonitrile 774.16
    DMF 525.4
    toluene 453.21
    isobutanol 469.55
    1,4-dioxane 1153.88
    methyl acetate 664.49
    THF 1394.23
    2-butanone 620.9
    n-pentanol 344.2
    sec-butanol 472.12
    n-hexane 134.84
    ethylene glycol 117.58
    NMP 437.08
    cyclohexane 149.5
    DMSO 311.7
    n-butyl acetate 897.02
    n-octanol 340.88
    chloroform 1993.67
    n-propyl acetate 410.32
    acetic acid 551.41
    dichloromethane 1336.19
    cyclohexanone 833.51
    propylene glycol 162.05
    isopropyl acetate 544.81
    DMAc 400.76
    2-ethoxyethanol 428.87
    isopentanol 561.45
    n-heptane 102.38
    ethyl formate 476.23
    1,2-dichloroethane 753.67
    n-hexanol 751.16
    2-methoxyethanol 697.66
    isobutyl acetate 327.2
    tetrachloromethane 448.79
    n-pentyl acetate 430.98
    transcutol 1943.19
    n-heptanol 354.89
    ethylbenzene 259.69
    MIBK 416.83
    2-propoxyethanol 955.98
    tert-butanol 694.8
    MTBE 735.2
    2-butoxyethanol 536.32
    propionic acid 428.9
    o-xylene 298.63
    formic acid 208.54
    diethyl ether 760.37
    m-xylene 357.05
    p-xylene 348.84
    chlorobenzene 617.3
    dimethyl carbonate 180.01
    n-octane 42.7
    formamide 225.39
    cyclopentanone 800.21
    2-pentanone 566.8
    anisole 479.51
    cyclopentyl methyl ether 611.24
    gamma-butyrolactone 890.21
    1-methoxy-2-propanol 567.97
    pyridine 772.48
    3-pentanone 423.13
    furfural 817.16
    n-dodecane 31.0
    diethylene glycol 503.24
    diisopropyl ether 301.51
    tert-amyl alcohol 513.14
    acetylacetone 522.13
    n-hexadecane 35.77
    acetophenone 381.24
    methyl propionate 453.18
    isopentyl acetate 750.67
    trichloroethylene 1420.64
    n-nonanol 287.25
    cyclohexanol 451.98
    benzyl alcohol 327.12
    2-ethylhexanol 437.44
    isooctanol 286.26
    dipropyl ether 474.12
    1,2-dichlorobenzene 549.51
    ethyl lactate 179.48
    propylene carbonate 571.54
    n-methylformamide 368.37
    2-pentanol 421.95
    n-pentane 119.06
    1-propoxy-2-propanol 708.09
    1-methoxy-2-propyl acetate 658.59
    2-(2-methoxypropoxy) propanol 426.21
    mesitylene 249.55
    ε-caprolactone 742.88
    p-cymene 219.08
    epichlorohydrin 1005.05
    1,1,1-trichloroethane 1021.35
    2-aminoethanol 300.85
    morpholine-4-carbaldehyde 738.78
    sulfolane 651.26
    2,2,4-trimethylpentane 70.61
    2-methyltetrahydrofuran 896.4
    n-hexyl acetate 633.28
    isooctane 74.44
    2-(2-butoxyethoxy)ethanol 643.61
    sec-butyl acetate 350.12
    tert-butyl acetate 570.87
    decalin 91.9
    glycerin 203.74
    diglyme 988.8
    acrylic acid 328.84
    isopropyl myristate 220.91
    n-butyric acid 744.27
    acetyl acetate 462.98
    di(2-ethylhexyl) phthalate 195.1
    ethyl propionate 362.46
    nitromethane 675.4
    1,2-diethoxyethane 822.73
    benzonitrile 598.58
    trioctyl phosphate 142.37
    1-bromopropane 577.62
    gamma-valerolactone 1054.74
    n-decanol 196.72
    triethyl phosphate 179.77
    4-methyl-2-pentanol 301.76
    propionitrile 718.04
    vinylene carbonate 559.04
    1,1,2-trichlorotrifluoroethane 581.64
    DMS 385.75
    cumene 205.55
    2-octanol 230.25
    2-hexanone 426.37
    octyl acetate 267.14
    limonene 283.22
    1,2-dimethoxyethane 716.85
    ethyl orthosilicate 198.67
    tributyl phosphate 191.81
    diacetone alcohol 477.58
    N,N-dimethylaniline 291.87
    acrylonitrile 695.31
    aniline 475.42
    1,3-propanediol 426.71
    bromobenzene 654.91
    dibromomethane 952.07
    1,1,2,2-tetrachloroethane 1081.02
    2-methyl-cyclohexyl acetate 349.63
    tetrabutyl urea 196.25
    diisobutyl methanol 255.93
    2-phenylethanol 482.45
    styrene 302.6
    dioctyl adipate 255.26
    dimethyl sulfate 216.34
    ethyl butyrate 487.22
    methyl lactate 190.35
    butyl lactate 305.7
    diethyl carbonate 294.77
    propanediol butyl ether 412.14
    triethyl orthoformate 323.43
    p-tert-butyltoluene 223.88
    methyl 4-tert-butylbenzoate 359.43
    morpholine 1118.89
    tert-butylamine 536.04
    n-dodecanol 138.0
    dimethoxymethane 461.83
    ethylene carbonate 490.22
    cyrene 264.87
    2-ethoxyethyl acetate 552.6
    2-ethylhexyl acetate 583.39
    1,2,4-trichlorobenzene 581.15
    4-methylpyridine 866.99
    dibutyl ether 410.68
    2,6-dimethyl-4-heptanol 255.93
    DEF 484.39
    dimethyl isosorbide 623.42
    tetrachloroethylene 813.75
    eugenol 344.89
    triacetin 405.83
    span 80 365.7
    1,4-butanediol 160.55
    1,1-dichloroethane 944.85
    2-methyl-1-pentanol 334.08
    methyl formate 291.01
    2-methyl-1-butanol 435.79
    n-decane 58.63
    butyronitrile 792.33
    3,7-dimethyl-1-octanol 348.78
    1-chlorooctane 232.24
    1-chlorotetradecane 82.43
    n-nonane 58.43
    undecane 40.34
    tert-butylcyclohexane 101.89
    cyclooctane 64.28
    cyclopentanol 423.41
    tetrahydropyran 1006.15
    tert-amyl methyl ether 455.31
    2,5,8-trioxanonane 598.56
    1-hexene 345.32
    2-isopropoxyethanol 358.19
    2,2,2-trifluoroethanol 210.5
    methyl butyrate 435.67

    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