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

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  • Identifiers

    CAS number
    39900-12-4

    Molecular formula
    C13H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 79.93%
    Woody 75.09%
    Floral 73.97%
    Sweet 59.95%
    Berry 52.46%
    Tobacco 51.37%
    Rose 48.48%
    Raspberry 45.91%
    Dry 43.39%
    Powdery 40.14%

     

    Flavor
    Woody 59.58%
    Fruity 53.11%
    Sweet 50.41%
    Floral 38.98%
    Tobacco 38.01%
    Orris 37.61%
    Powdery 34.38%
    Dry 34.29%
    Berry 34.25%
    Tropical 29.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.58 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    274°C

    Flash point

    • 127.72 ˚C est.

  • Synonyms

    • 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butane-1,3-dione
    • 39900-12-4
    • EINECS 254-692-6
    • T78XI898CO
    • 1,3-Butanedione, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
    • DTXSID00192954
    • RefChem:420603
    • DTXCID40115445
    • 254-692-6
    • 1-(2,6,6-trimethylcyclohexen-1-yl)butane-1,3-dione
    • UNII-T78XI898CO
    • 1-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)BUTANE-1,3-DIONE
    • 4-oxodihydro-beta-ionone
    • SCHEMBL11328784
    • NS00013270
    • Q27896786
    • 1-(2,6,6-Trimethyl-cyclohex-1-enyl)-butane-1,3-dione
    • 2,6,6-trimethyl-1-[1,3-dioxo-but-1-yl]-cyclohex-1-ene
    • 1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)-1,3-butanedione #
    • 39900-12-4

  • Applications

    1-(2,6,6-Trimethyl-1-cyclohexen-1-yl)butane-1,3-dione (CAS 39900-12-4) is primarily used as a fragrance/odorant ingredient in perfumery and cosmetics, where the terpenoid moiety contributes aroma and can act as a fixative; it is also regarded as an organic synthesis intermediate for building blocks to access aroma-related compounds or specialty additives; in the plastics and coatings sector it may serve as a building block for polymer and resin formulations; and it can appear as a fragrance component in household and cleaning products to impart distinctive scent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 692.33
    methanol 1178.22
    isopropanol 467.72
    water 3.21
    ethyl acetate 675.89
    n-propanol 550.51
    acetone 845.78
    n-butanol 479.94
    acetonitrile 940.02
    DMF 1299.01
    toluene 493.44
    isobutanol 379.69
    1,4-dioxane 1728.32
    methyl acetate 610.63
    THF 2646.02
    2-butanone 533.26
    n-pentanol 253.8
    sec-butanol 351.24
    n-hexane 56.67
    ethylene glycol 142.42
    NMP 1420.77
    cyclohexane 164.41
    DMSO 511.21
    n-butyl acetate 449.4
    n-octanol 178.52
    chloroform 1928.37
    n-propyl acetate 295.48
    acetic acid 766.57
    dichloromethane 1596.71
    cyclohexanone 1244.13
    propylene glycol 200.01
    isopropyl acetate 370.0
    DMAc 650.14
    2-ethoxyethanol 292.49
    isopentanol 353.79
    n-heptane 45.35
    ethyl formate 601.63
    1,2-dichloroethane 845.27
    n-hexanol 518.06
    2-methoxyethanol 815.25
    isobutyl acetate 195.57
    tetrachloromethane 228.03
    n-pentyl acetate 254.17
    transcutol 1012.8
    n-heptanol 164.31
    ethylbenzene 178.53
    MIBK 305.53
    2-propoxyethanol 740.68
    tert-butanol 482.8
    MTBE 337.27
    2-butoxyethanol 269.77
    propionic acid 497.98
    o-xylene 241.36
    formic acid 347.94
    diethyl ether 525.41
    m-xylene 341.97
    p-xylene 232.27
    chlorobenzene 652.37
    dimethyl carbonate 267.85
    n-octane 14.45
    formamide 410.31
    cyclopentanone 1453.06
    2-pentanone 535.75
    anisole 331.32
    cyclopentyl methyl ether 946.52
    gamma-butyrolactone 1834.24
    1-methoxy-2-propanol 586.9
    pyridine 1061.42
    3-pentanone 356.95
    furfural 1184.42
    n-dodecane 11.9
    diethylene glycol 461.56
    diisopropyl ether 127.28
    tert-amyl alcohol 316.02
    acetylacetone 602.06
    n-hexadecane 14.36
    acetophenone 296.08
    methyl propionate 499.03
    isopentyl acetate 371.87
    trichloroethylene 1660.57
    n-nonanol 145.55
    cyclohexanol 642.95
    benzyl alcohol 317.33
    2-ethylhexanol 227.97
    isooctanol 121.66
    dipropyl ether 250.28
    1,2-dichlorobenzene 464.73
    ethyl lactate 149.05
    propylene carbonate 930.88
    n-methylformamide 780.79
    2-pentanol 277.86
    n-pentane 60.35
    1-propoxy-2-propanol 404.26
    1-methoxy-2-propyl acetate 448.26
    2-(2-methoxypropoxy) propanol 255.44
    mesitylene 179.27
    ε-caprolactone 1029.48
    p-cymene 114.21
    epichlorohydrin 1576.34
    1,1,1-trichloroethane 788.5
    2-aminoethanol 304.03
    morpholine-4-carbaldehyde 1148.83
    sulfolane 1158.96
    2,2,4-trimethylpentane 25.03
    2-methyltetrahydrofuran 1439.45
    n-hexyl acetate 415.57
    isooctane 20.44
    2-(2-butoxyethoxy)ethanol 366.73
    sec-butyl acetate 195.37
    tert-butyl acetate 348.55
    decalin 51.25
    glycerin 267.69
    diglyme 646.79
    acrylic acid 430.7
    isopropyl myristate 124.35
    n-butyric acid 692.93
    acetyl acetate 465.09
    di(2-ethylhexyl) phthalate 145.61
    ethyl propionate 280.13
    nitromethane 1198.19
    1,2-diethoxyethane 330.57
    benzonitrile 552.48
    trioctyl phosphate 105.06
    1-bromopropane 473.75
    gamma-valerolactone 1667.54
    n-decanol 101.21
    triethyl phosphate 130.69
    4-methyl-2-pentanol 155.98
    propionitrile 621.03
    vinylene carbonate 842.2
    1,1,2-trichlorotrifluoroethane 707.04
    DMS 345.12
    cumene 112.03
    2-octanol 114.29
    2-hexanone 287.32
    octyl acetate 167.9
    limonene 173.71
    1,2-dimethoxyethane 640.51
    ethyl orthosilicate 125.97
    tributyl phosphate 130.32
    diacetone alcohol 372.09
    N,N-dimethylaniline 209.36
    acrylonitrile 734.44
    aniline 551.7
    1,3-propanediol 414.89
    bromobenzene 609.58
    dibromomethane 1000.64
    1,1,2,2-tetrachloroethane 1147.91
    2-methyl-cyclohexyl acetate 242.57
    tetrabutyl urea 169.74
    diisobutyl methanol 105.67
    2-phenylethanol 416.29
    styrene 217.55
    dioctyl adipate 184.88
    dimethyl sulfate 337.93
    ethyl butyrate 273.24
    methyl lactate 245.23
    butyl lactate 202.64
    diethyl carbonate 187.76
    propanediol butyl ether 264.98
    triethyl orthoformate 189.21
    p-tert-butyltoluene 110.41
    methyl 4-tert-butylbenzoate 264.95
    morpholine 1821.82
    tert-butylamine 310.29
    n-dodecanol 73.18
    dimethoxymethane 844.69
    ethylene carbonate 720.93
    cyrene 297.44
    2-ethoxyethyl acetate 337.29
    2-ethylhexyl acetate 295.88
    1,2,4-trichlorobenzene 533.65
    4-methylpyridine 1131.3
    dibutyl ether 177.84
    2,6-dimethyl-4-heptanol 105.67
    DEF 564.22
    dimethyl isosorbide 555.73
    tetrachloroethylene 724.86
    eugenol 243.39
    triacetin 279.9
    span 80 252.34
    1,4-butanediol 130.65
    1,1-dichloroethane 868.51
    2-methyl-1-pentanol 215.88
    methyl formate 735.43
    2-methyl-1-butanol 336.52
    n-decane 22.08
    butyronitrile 686.95
    3,7-dimethyl-1-octanol 157.4
    1-chlorooctane 114.73
    1-chlorotetradecane 41.36
    n-nonane 21.88
    undecane 15.71
    tert-butylcyclohexane 41.03
    cyclooctane 40.36
    cyclopentanol 690.07
    tetrahydropyran 1552.51
    tert-amyl methyl ether 242.49
    2,5,8-trioxanonane 412.04
    1-hexene 186.1
    2-isopropoxyethanol 200.62
    2,2,2-trifluoroethanol 277.69
    methyl butyrate 371.8

    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