2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    72008-46-9

    Molecular formula
    C13H20O2

    SMILES
    CC1=C(C(CCC1=O)(C)C)CCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 75.1%
    Fruity 68.86%
    Floral 60.65%
    Berry 45.07%
    Raspberry 43.38%
    Dry 43.0%
    Orris 42.86%
    Tobacco 42.24%
    Powdery 34.99%
    Sweet 34.3%

     

    Flavor
    Woody 62.5%
    Sweet 38.13%
    Floral 37.55%
    Minty 36.87%
    Herbal 36.21%
    Tobacco 36.17%
    Fruity 35.27%
    Spicy 32.43%
    Dry 32.38%
    Camphor 31.36%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.87 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    309°C

    Flash point

    • 123.92 ˚C est.

  • Synonyms

    • 4-Oxodihydro-b-ionone
    • 2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone
    • 2,4,4-trimethyl-3-(3-oxobutyl)cyclohex-2-en-1-one
    • 72008-46-9
    • SCHEMBL27882961
    • DTXSID60344396
    • CHEBI:211734
    • QUHPCHDTFDSTTL-UHFFFAOYSA-N
    • 3-Oxo-7,8-dihydro-.beta.-ionol
    • 2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one
    • 2,4,4-Trimethyl-3-(3-oxobutyl)-2-cyclohexen-1-one #
    • 72008-46-9

  • Applications

    2,4,4-Trimethyl-3-(3-oxobutyl)cyclohex-2-enone (CAS 72008-46-9) is primarily used as an intermediate and building block in fragrance chemistry, where it can serve as a precursor to aroma compounds; it may also be employed as a fragrance ingredient in cosmetics and consumer household products to impart specific scent notes; in addition, it is evaluated for industrial manufacturing and polymer/plastics applications as a functional cyclohexenone scaffold or specialty intermediate for resins and coatings. Its applications are formulation-dependent and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 336.82
    methanol 566.46
    isopropanol 250.33
    water 2.58
    ethyl acetate 320.81
    n-propanol 250.85
    acetone 357.66
    n-butanol 226.87
    acetonitrile 426.76
    DMF 647.82
    toluene 286.4
    isobutanol 153.78
    1,4-dioxane 841.44
    methyl acetate 331.48
    THF 785.82
    2-butanone 301.05
    n-pentanol 120.87
    sec-butanol 163.65
    n-hexane 10.05
    ethylene glycol 61.69
    NMP 507.66
    cyclohexane 29.05
    DMSO 297.44
    n-butyl acetate 206.49
    n-octanol 68.97
    chloroform 992.43
    n-propyl acetate 157.43
    acetic acid 269.41
    dichloromethane 835.62
    cyclohexanone 447.4
    propylene glycol 78.82
    isopropyl acetate 187.18
    DMAc 453.5
    2-ethoxyethanol 192.5
    isopentanol 176.64
    n-heptane 6.68
    ethyl formate 228.55
    1,2-dichloroethane 390.11
    n-hexanol 171.34
    2-methoxyethanol 413.19
    isobutyl acetate 102.09
    tetrachloromethane 131.86
    n-pentyl acetate 113.86
    transcutol 779.7
    n-heptanol 72.69
    ethylbenzene 128.17
    MIBK 140.25
    2-propoxyethanol 317.4
    tert-butanol 284.68
    MTBE 190.38
    2-butoxyethanol 154.06
    propionic acid 205.97
    o-xylene 151.94
    formic acid 152.81
    diethyl ether 211.53
    m-xylene 171.98
    p-xylene 167.24
    chlorobenzene 331.18
    dimethyl carbonate 117.46
    n-octane 3.49
    formamide 252.8
    cyclopentanone 507.23
    2-pentanone 221.85
    anisole 267.66
    cyclopentyl methyl ether 242.01
    gamma-butyrolactone 585.45
    1-methoxy-2-propanol 290.06
    pyridine 525.47
    3-pentanone 177.72
    furfural 527.92
    n-dodecane 3.42
    diethylene glycol 227.96
    diisopropyl ether 54.45
    tert-amyl alcohol 172.96
    acetylacetone 289.18
    n-hexadecane 4.08
    acetophenone 224.5
    methyl propionate 232.28
    isopentyl acetate 187.44
    trichloroethylene 828.75
    n-nonanol 63.17
    cyclohexanol 188.51
    benzyl alcohol 192.9
    2-ethylhexanol 85.74
    isooctanol 56.78
    dipropyl ether 87.78
    1,2-dichlorobenzene 277.73
    ethyl lactate 77.34
    propylene carbonate 328.74
    n-methylformamide 340.95
    2-pentanol 107.16
    n-pentane 10.42
    1-propoxy-2-propanol 183.94
    1-methoxy-2-propyl acetate 231.27
    2-(2-methoxypropoxy) propanol 164.48
    mesitylene 86.75
    ε-caprolactone 398.44
    p-cymene 61.35
    epichlorohydrin 607.09
    1,1,1-trichloroethane 418.07
    2-aminoethanol 144.02
    morpholine-4-carbaldehyde 591.94
    sulfolane 455.88
    2,2,4-trimethylpentane 8.31
    2-methyltetrahydrofuran 452.44
    n-hexyl acetate 170.38
    isooctane 6.65
    2-(2-butoxyethoxy)ethanol 219.45
    sec-butyl acetate 118.63
    tert-butyl acetate 182.88
    decalin 17.87
    glycerin 113.66
    diglyme 427.06
    acrylic acid 183.52
    isopropyl myristate 58.56
    n-butyric acid 272.87
    acetyl acetate 224.44
    di(2-ethylhexyl) phthalate 77.21
    ethyl propionate 145.47
    nitromethane 491.32
    1,2-diethoxyethane 218.1
    benzonitrile 296.39
    trioctyl phosphate 48.17
    1-bromopropane 205.11
    gamma-valerolactone 676.35
    n-decanol 42.81
    triethyl phosphate 79.38
    4-methyl-2-pentanol 71.37
    propionitrile 316.13
    vinylene carbonate 349.44
    1,1,2-trichlorotrifluoroethane 332.4
    DMS 178.03
    cumene 76.55
    2-octanol 45.63
    2-hexanone 148.14
    octyl acetate 75.74
    limonene 74.27
    1,2-dimethoxyethane 400.21
    ethyl orthosilicate 78.65
    tributyl phosphate 62.98
    diacetone alcohol 195.51
    N,N-dimethylaniline 162.88
    acrylonitrile 363.51
    aniline 312.46
    1,3-propanediol 215.2
    bromobenzene 321.82
    dibromomethane 465.3
    1,1,2,2-tetrachloroethane 594.7
    2-methyl-cyclohexyl acetate 129.84
    tetrabutyl urea 79.53
    diisobutyl methanol 49.13
    2-phenylethanol 206.24
    styrene 159.87
    dioctyl adipate 94.22
    dimethyl sulfate 169.61
    ethyl butyrate 139.6
    methyl lactate 111.1
    butyl lactate 96.91
    diethyl carbonate 111.07
    propanediol butyl ether 135.45
    triethyl orthoformate 101.39
    p-tert-butyltoluene 59.69
    methyl 4-tert-butylbenzoate 160.94
    morpholine 825.48
    tert-butylamine 166.5
    n-dodecanol 30.01
    dimethoxymethane 342.83
    ethylene carbonate 281.2
    cyrene 171.89
    2-ethoxyethyl acetate 191.6
    2-ethylhexyl acetate 149.24
    1,2,4-trichlorobenzene 331.8
    4-methylpyridine 584.54
    dibutyl ether 71.79
    2,6-dimethyl-4-heptanol 49.13
    DEF 254.96
    dimethyl isosorbide 330.9
    tetrachloroethylene 401.04
    eugenol 163.54
    triacetin 169.66
    span 80 128.62
    1,4-butanediol 66.2
    1,1-dichloroethane 438.29
    2-methyl-1-pentanol 115.77
    methyl formate 265.28
    2-methyl-1-butanol 149.68
    n-decane 6.19
    butyronitrile 297.61
    3,7-dimethyl-1-octanol 70.34
    1-chlorooctane 40.03
    1-chlorotetradecane 14.4
    n-nonane 5.34
    undecane 4.43
    tert-butylcyclohexane 15.37
    cyclooctane 7.7
    cyclopentanol 194.51
    tetrahydropyran 532.57
    tert-amyl methyl ether 126.37
    2,5,8-trioxanonane 279.14
    1-hexene 53.27
    2-isopropoxyethanol 132.31
    2,2,2-trifluoroethanol 116.31
    methyl butyrate 186.24

    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