1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butane-1,3-dione

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  • Identifiers

    CAS number
    39900-11-3

    Molecular formula
    C13H20O2

    SMILES
    CC1=CCCC(C1C(=O)CC(=O)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.15%
    Woody 75.09%
    Floral 73.31%
    Sweet 56.59%
    Berry 50.64%
    Rose 49.35%
    Tobacco 48.02%
    Green 41.79%
    Raspberry 40.0%
    Dry 39.65%

     

    Flavor
    Fruity 55.77%
    Woody 52.69%
    Sweet 45.58%
    Berry 33.67%
    Floral 31.26%
    Tropical 31.04%
    Green 30.49%
    Tobacco 29.1%
    Orris 28.52%
    Powdery 27.2%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.94 (neutral)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 131.65 ˚C est.

  • Synonyms

    • 39900-11-3
    • EINECS 254-691-0
    • 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butane-1,3-dione
    • 1-(2,6,6-trimethylcyclohex-2-en-1-yl)butane-1,3-dione
    • SCHEMBL11796734
    • DTXSID30960441
    • NS00058796
    • 2,6,6-trimethyl-1-[1,3-dioxo-but-1-yl]-cyclohex-2-ene
    • 39900-11-3

  • Applications

    Applications of 1-(2,6,6-Trimethyl-2-cyclohexen-1-yl)butane-1,3-dione (CAS 39900-11-3) are primarily as an intermediate in the synthesis of aroma chemicals and fragrance materials; it can function as a fragrance ingredient or odorant in cosmetics, perfumery, and household products; it may be evaluated for use in coatings, inks, or polymer formulations as a reactive intermediate; and it can serve as a building block in specialty polymers or resin formulations in the plastics and coatings sectors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 458.53
    methanol 730.87
    isopropanol 311.69
    water 3.24
    ethyl acetate 458.7
    n-propanol 365.69
    acetone 531.59
    n-butanol 325.56
    acetonitrile 544.65
    DMF 851.57
    toluene 356.99
    isobutanol 271.68
    1,4-dioxane 1180.27
    methyl acetate 431.76
    THF 1668.59
    2-butanone 372.16
    n-pentanol 190.79
    sec-butanol 257.84
    n-hexane 48.29
    ethylene glycol 113.39
    NMP 1034.81
    cyclohexane 133.01
    DMSO 368.96
    n-butyl acetate 309.81
    n-octanol 154.79
    chloroform 1261.16
    n-propyl acetate 213.3
    acetic acid 540.28
    dichloromethane 966.67
    cyclohexanone 831.04
    propylene glycol 184.64
    isopropyl acetate 265.29
    DMAc 539.95
    2-ethoxyethanol 223.3
    isopentanol 251.68
    n-heptane 42.11
    ethyl formate 392.55
    1,2-dichloroethane 515.46
    n-hexanol 411.47
    2-methoxyethanol 574.99
    isobutyl acetate 153.14
    tetrachloromethane 164.54
    n-pentyl acetate 183.03
    transcutol 995.02
    n-heptanol 140.35
    ethylbenzene 140.24
    MIBK 227.06
    2-propoxyethanol 547.35
    tert-butanol 374.16
    MTBE 258.1
    2-butoxyethanol 221.09
    propionic acid 374.25
    o-xylene 197.96
    formic acid 256.76
    diethyl ether 352.29
    m-xylene 270.33
    p-xylene 179.12
    chlorobenzene 436.84
    dimethyl carbonate 207.43
    n-octane 12.97
    formamide 277.32
    cyclopentanone 936.37
    2-pentanone 359.73
    anisole 257.83
    cyclopentyl methyl ether 651.28
    gamma-butyrolactone 1174.16
    1-methoxy-2-propanol 449.24
    pyridine 655.15
    3-pentanone 263.69
    furfural 844.11
    n-dodecane 11.39
    diethylene glycol 377.27
    diisopropyl ether 101.32
    tert-amyl alcohol 257.65
    acetylacetone 419.76
    n-hexadecane 13.28
    acetophenone 230.61
    methyl propionate 364.94
    isopentyl acetate 267.82
    trichloroethylene 1044.06
    n-nonanol 129.33
    cyclohexanol 479.02
    benzyl alcohol 240.55
    2-ethylhexanol 185.02
    isooctanol 105.45
    dipropyl ether 194.98
    1,2-dichlorobenzene 350.62
    ethyl lactate 131.24
    propylene carbonate 655.05
    n-methylformamide 470.02
    2-pentanol 208.35
    n-pentane 50.33
    1-propoxy-2-propanol 331.16
    1-methoxy-2-propyl acetate 365.72
    2-(2-methoxypropoxy) propanol 248.07
    mesitylene 147.9
    ε-caprolactone 704.33
    p-cymene 100.09
    epichlorohydrin 1012.27
    1,1,1-trichloroethane 533.14
    2-aminoethanol 239.42
    morpholine-4-carbaldehyde 864.33
    sulfolane 862.37
    2,2,4-trimethylpentane 25.15
    2-methyltetrahydrofuran 964.38
    n-hexyl acetate 321.62
    isooctane 20.34
    2-(2-butoxyethoxy)ethanol 341.27
    sec-butyl acetate 151.76
    tert-butyl acetate 270.62
    decalin 46.9
    glycerin 241.82
    diglyme 552.43
    acrylic acid 328.74
    isopropyl myristate 108.47
    n-butyric acid 466.03
    acetyl acetate 346.86
    di(2-ethylhexyl) phthalate 131.32
    ethyl propionate 211.18
    nitromethane 791.46
    1,2-diethoxyethane 266.28
    benzonitrile 386.69
    trioctyl phosphate 92.67
    1-bromopropane 315.84
    gamma-valerolactone 1132.39
    n-decanol 94.16
    triethyl phosphate 114.13
    4-methyl-2-pentanol 126.48
    propionitrile 361.69
    vinylene carbonate 599.73
    1,1,2-trichlorotrifluoroethane 551.51
    DMS 283.8
    cumene 96.35
    2-octanol 97.07
    2-hexanone 208.89
    octyl acetate 147.13
    limonene 150.02
    1,2-dimethoxyethane 455.4
    ethyl orthosilicate 109.8
    tributyl phosphate 110.79
    diacetone alcohol 299.43
    N,N-dimethylaniline 176.27
    acrylonitrile 442.73
    aniline 393.86
    1,3-propanediol 301.7
    bromobenzene 417.56
    dibromomethane 639.48
    1,1,2,2-tetrachloroethane 774.06
    2-methyl-cyclohexyl acetate 202.85
    tetrabutyl urea 142.73
    diisobutyl methanol 94.64
    2-phenylethanol 321.2
    styrene 157.43
    dioctyl adipate 162.11
    dimethyl sulfate 280.07
    ethyl butyrate 207.8
    methyl lactate 213.73
    butyl lactate 169.02
    diethyl carbonate 150.75
    propanediol butyl ether 254.33
    triethyl orthoformate 152.15
    p-tert-butyltoluene 98.64
    methyl 4-tert-butylbenzoate 234.35
    morpholine 1204.53
    tert-butylamine 248.15
    n-dodecanol 69.1
    dimethoxymethane 571.98
    ethylene carbonate 505.65
    cyrene 264.6
    2-ethoxyethyl acetate 266.98
    2-ethylhexyl acetate 215.47
    1,2,4-trichlorobenzene 410.69
    4-methylpyridine 716.43
    dibutyl ether 142.6
    2,6-dimethyl-4-heptanol 94.64
    DEF 395.76
    dimethyl isosorbide 484.58
    tetrachloroethylene 491.73
    eugenol 210.67
    triacetin 260.23
    span 80 242.36
    1,4-butanediol 105.91
    1,1-dichloroethane 556.52
    2-methyl-1-pentanol 171.59
    methyl formate 453.21
    2-methyl-1-butanol 246.82
    n-decane 20.26
    butyronitrile 411.6
    3,7-dimethyl-1-octanol 143.72
    1-chlorooctane 93.83
    1-chlorotetradecane 37.02
    n-nonane 19.9
    undecane 14.62
    tert-butylcyclohexane 38.62
    cyclooctane 38.94
    cyclopentanol 485.22
    tetrahydropyran 1004.3
    tert-amyl methyl ether 199.45
    2,5,8-trioxanonane 373.23
    1-hexene 137.89
    2-isopropoxyethanol 164.52
    2,2,2-trifluoroethanol 221.55
    methyl butyrate 264.25

    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