3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one

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  • Identifiers

    CAS number
    74233-41-3

    Molecular formula
    C13H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 78.97%
    Woody 77.83%
    Floral 61.65%
    Tobacco 50.35%
    Berry 48.09%
    Sweet 46.35%
    Raspberry 42.24%
    Dry 42.18%
    Orris 38.69%
    Mint 37.75%

     

    Flavor
    Fruity 61.57%
    Woody 59.04%
    Sweet 54.98%
    Tobacco 37.82%
    Green 36.28%
    Minty 34.16%
    Berry 34.09%
    Floral 31.56%
    Spicy 31.39%
    Dry 30.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    8.19 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    331°C

    Flash point

    • 131.06 ˚C est.

  • Synonyms

    • 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one
    • 74233-41-3
    • EINECS 277-784-8
    • 3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one
    • SCHEMBL30723252
    • GSTVTHMQXVKNQF-UHFFFAOYSA-
    • DTXSID70995712
    • 3-Oxo-7,8-dihydro-.alpha.-ionone
    • BS-1364
    • NS00060559
    • EN300-19461967
    • 2-Cyclohexen-1-one, 3,5,5-trimethyl-4-(3-oxobutyl)-
    • 3,5,5-Trimethyl-4-(3-oxobutyl)-2-cyclohexen-1-one #
    • 4-(3-keto-butyl)-3,5,5-trimethyl-cyclohex-2-en-1-on
    • InChI=1/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,12H,5-6,8H2,1-4H3
    • 74233-41-3

  • Applications

    For 3,5,5-Trimethyl-4-(3-oxobutyl)cyclohex-2-en-1-one (CAS 74233-41-3), it is typically used in fragrance and flavor applications as an odor-active intermediate and potential ingredient; in perfumery it contributes floral/green note profiles and may act as a blending component or mild fixative in complex formulations; in cosmetics/personal care and household products it is evaluated for imparting a distinctive aroma in products such as creams, shampoos, detergents, and air fresheners; in industrial manufacturing it serves as an intermediate for the synthesis of ionone-like aroma chemicals; it can also be employed in coatings/inks as a scent additive within consumer products. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 402.45
    methanol 695.98
    isopropanol 230.28
    water 4.13
    ethyl acetate 360.76
    n-propanol 251.73
    acetone 399.45
    n-butanol 211.46
    acetonitrile 439.85
    DMF 677.14
    toluene 206.43
    isobutanol 168.33
    1,4-dioxane 934.75
    methyl acetate 325.13
    THF 1222.55
    2-butanone 244.43
    n-pentanol 119.73
    sec-butanol 148.62
    n-hexane 12.81
    ethylene glycol 83.98
    NMP 604.21
    cyclohexane 36.64
    DMSO 277.8
    n-butyl acetate 230.21
    n-octanol 118.87
    chloroform 763.82
    n-propyl acetate 161.98
    acetic acid 428.08
    dichloromethane 676.62
    cyclohexanone 485.2
    propylene glycol 133.74
    isopropyl acetate 199.51
    DMAc 372.65
    2-ethoxyethanol 189.69
    isopentanol 160.02
    n-heptane 16.95
    ethyl formate 302.29
    1,2-dichloroethane 303.81
    n-hexanol 245.89
    2-methoxyethanol 519.55
    isobutyl acetate 117.98
    tetrachloromethane 78.09
    n-pentyl acetate 143.9
    transcutol 988.47
    n-heptanol 102.03
    ethylbenzene 84.47
    MIBK 142.96
    2-propoxyethanol 473.08
    tert-butanol 261.41
    MTBE 157.13
    2-butoxyethanol 202.92
    propionic acid 256.24
    o-xylene 108.1
    formic acid 237.2
    diethyl ether 213.06
    m-xylene 150.88
    p-xylene 111.2
    chlorobenzene 277.45
    dimethyl carbonate 152.69
    n-octane 7.2
    formamide 277.68
    cyclopentanone 588.08
    2-pentanone 229.75
    anisole 214.18
    cyclopentyl methyl ether 376.62
    gamma-butyrolactone 780.87
    1-methoxy-2-propanol 372.49
    pyridine 459.07
    3-pentanone 159.03
    furfural 657.19
    n-dodecane 7.8
    diethylene glycol 348.37
    diisopropyl ether 60.36
    tert-amyl alcohol 155.27
    acetylacetone 326.3
    n-hexadecane 8.98
    acetophenone 180.14
    methyl propionate 269.37
    isopentyl acetate 205.93
    trichloroethylene 638.14
    n-nonanol 102.52
    cyclohexanol 231.0
    benzyl alcohol 184.93
    2-ethylhexanol 113.67
    isooctanol 75.13
    dipropyl ether 135.14
    1,2-dichlorobenzene 223.28
    ethyl lactate 102.81
    propylene carbonate 471.52
    n-methylformamide 394.17
    2-pentanol 114.07
    n-pentane 13.98
    1-propoxy-2-propanol 286.34
    1-methoxy-2-propyl acetate 301.34
    2-(2-methoxypropoxy) propanol 216.75
    mesitylene 86.96
    ε-caprolactone 470.7
    p-cymene 69.57
    epichlorohydrin 721.9
    1,1,1-trichloroethane 303.97
    2-aminoethanol 191.83
    morpholine-4-carbaldehyde 697.45
    sulfolane 550.82
    2,2,4-trimethylpentane 9.44
    2-methyltetrahydrofuran 596.15
    n-hexyl acetate 242.6
    isooctane 9.46
    2-(2-butoxyethoxy)ethanol 314.47
    sec-butyl acetate 113.88
    tert-butyl acetate 200.23
    decalin 18.49
    glycerin 185.41
    diglyme 514.59
    acrylic acid 227.59
    isopropyl myristate 87.48
    n-butyric acid 347.08
    acetyl acetate 278.5
    di(2-ethylhexyl) phthalate 103.67
    ethyl propionate 157.62
    nitromethane 670.25
    1,2-diethoxyethane 263.82
    benzonitrile 305.91
    trioctyl phosphate 72.17
    1-bromopropane 151.85
    gamma-valerolactone 863.26
    n-decanol 75.77
    triethyl phosphate 88.28
    4-methyl-2-pentanol 76.99
    propionitrile 269.22
    vinylene carbonate 455.25
    1,1,2-trichlorotrifluoroethane 369.08
    DMS 219.27
    cumene 59.59
    2-octanol 71.18
    2-hexanone 139.8
    octyl acetate 121.46
    limonene 93.66
    1,2-dimethoxyethane 387.82
    ethyl orthosilicate 84.95
    tributyl phosphate 89.13
    diacetone alcohol 233.55
    N,N-dimethylaniline 127.05
    acrylonitrile 338.53
    aniline 259.49
    1,3-propanediol 268.41
    bromobenzene 255.16
    dibromomethane 356.5
    1,1,2,2-tetrachloroethane 428.33
    2-methyl-cyclohexyl acetate 152.92
    tetrabutyl urea 107.5
    diisobutyl methanol 67.39
    2-phenylethanol 240.71
    styrene 101.84
    dioctyl adipate 129.22
    dimethyl sulfate 170.57
    ethyl butyrate 163.27
    methyl lactate 156.09
    butyl lactate 134.91
    diethyl carbonate 124.06
    propanediol butyl ether 216.04
    triethyl orthoformate 122.33
    p-tert-butyltoluene 70.08
    methyl 4-tert-butylbenzoate 177.85
    morpholine 918.06
    tert-butylamine 156.55
    n-dodecanol 56.5
    dimethoxymethane 446.12
    ethylene carbonate 374.98
    cyrene 208.45
    2-ethoxyethyl acetate 228.21
    2-ethylhexyl acetate 158.2
    1,2,4-trichlorobenzene 258.58
    4-methylpyridine 501.23
    dibutyl ether 115.91
    2,6-dimethyl-4-heptanol 67.39
    DEF 251.29
    dimethyl isosorbide 447.62
    tetrachloroethylene 256.63
    eugenol 176.77
    triacetin 218.43
    span 80 201.62
    1,4-butanediol 81.93
    1,1-dichloroethane 337.49
    2-methyl-1-pentanol 103.92
    methyl formate 364.81
    2-methyl-1-butanol 137.15
    n-decane 13.02
    butyronitrile 306.17
    3,7-dimethyl-1-octanol 106.85
    1-chlorooctane 63.59
    1-chlorotetradecane 26.11
    n-nonane 11.83
    undecane 9.8
    tert-butylcyclohexane 17.44
    cyclooctane 11.22
    cyclopentanol 281.13
    tetrahydropyran 617.18
    tert-amyl methyl ether 107.44
    2,5,8-trioxanonane 365.78
    1-hexene 55.8
    2-isopropoxyethanol 134.55
    2,2,2-trifluoroethanol 157.78
    methyl butyrate 192.92

    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