1-(2,6,6-Trimethylcyclohex-3-en-1-yl)but-2-en-1-one

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  • Identifiers

    CAS number
    57378-68-4

    Molecular formula
    C13H20O

    SMILES
    CC=CC(=O)C1C(C=CCC1(C)C)C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fruity 87.89%
    Floral 83.7%
    Woody 68.53%
    Rose 63.93%
    Sweet 61.0%
    Herbal 57.26%
    Berry 49.67%
    Mint 49.52%
    Green 49.5%
    Tobacco 46.4%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point est.
    115.3 ˚C

    Solubility expt.

    • 1 ml in 10 ml 95% alcohol (in ethanol)

  • Synonyms

    • 57378-68-4
    • 71048-82-3
    • 1-(2,6,6-Trimethyl-3-cyclohexen-1-yl)-2-buten-1-one
    • 1-(2,6,6-trimethylcyclohex-3-en-1-yl)but-2-en-1-one
    • 2-Buten-1-one, 1-[(1R,2S)-2,6,6-trimethyl-3-cyclohexen-1-yl]-, (2E)-rel-
    • d-damascone
    • Damascone, delta-
    • DTXSID2052235
    • EINECS 260-709-8
    • BRN 1939321
    • UNII-7F4RIE5P7E
    • HCA37868
    • DB-300387
    • NS00075869
    • G78206
    • 1-(2,6,6-trimethylcyclohex-3-enyl)but-2-en-1-one
    • 1-(2,6,6-trimethyl-cyclohex-3-enyl)-but-2-en-1-one

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 828.02
    methanol 958.15
    isopropanol 783.41
    water 1.06
    ethyl acetate 538.88
    n-propanol 706.66
    acetone 672.07
    n-butanol 717.81
    acetonitrile 887.9
    DMF 733.43
    toluene 713.78
    isobutanol 595.88
    1,4-dioxane 1307.01
    methyl acetate 512.68
    THF 2126.96
    2-butanone 617.71
    n-pentanol 465.44
    sec-butanol 609.2
    n-hexane 302.06
    ethylene glycol 77.25
    NMP 806.02
    cyclohexane 613.46
    DMSO 351.58
    n-butyl acetate 593.34
    n-octanol 352.96
    chloroform 2289.89
    n-propyl acetate 319.87
    acetic acid 404.38
    dichloromethane 1557.53
    cyclohexanone 1259.5
    propylene glycol 142.7
    isopropyl acetate 338.78
    DMAc 420.47
    2-ethoxyethanol 262.86
    isopentanol 547.63
    n-heptane 226.52
    ethyl formate 419.96
    1,2-dichloroethane 833.7
    n-hexanol 859.46
    2-methoxyethanol 495.64
    isobutyl acetate 239.14
    tetrachloromethane 414.48
    n-pentyl acetate 326.61
    transcutol 745.89
    n-heptanol 325.52
    ethylbenzene 308.76
    MIBK 373.23
    2-propoxyethanol 645.28
    tert-butanol 694.18
    MTBE 618.24
    2-butoxyethanol 306.46
    propionic acid 385.59
    o-xylene 337.98
    formic acid 116.66
    diethyl ether 812.11
    m-xylene 471.44
    p-xylene 374.41
    chlorobenzene 730.38
    dimethyl carbonate 169.45
    n-octane 80.78
    formamide 144.46
    cyclopentanone 1176.87
    2-pentanone 576.35
    anisole 366.03
    cyclopentyl methyl ether 924.08
    gamma-butyrolactone 1146.74
    1-methoxy-2-propanol 458.93
    pyridine 1003.39
    3-pentanone 420.9
    furfural 654.41
    n-dodecane 57.85
    diethylene glycol 316.07
    diisopropyl ether 248.8
    tert-amyl alcohol 505.66
    acetylacetone 401.77
    n-hexadecane 66.32
    acetophenone 300.16
    methyl propionate 394.32
    isopentyl acetate 513.53
    trichloroethylene 1468.77
    n-nonanol 280.5
    cyclohexanol 871.01
    benzyl alcohol 318.24
    2-ethylhexanol 438.88
    isooctanol 255.71
    dipropyl ether 442.62
    1,2-dichlorobenzene 525.25
    ethyl lactate 150.34
    propylene carbonate 660.81
    n-methylformamide 396.13
    2-pentanol 516.1
    n-pentane 304.2
    1-propoxy-2-propanol 475.87
    1-methoxy-2-propyl acetate 409.19
    2-(2-methoxypropoxy) propanol 276.85
    mesitylene 296.11
    ε-caprolactone 856.42
    p-cymene 230.38
    epichlorohydrin 1048.34
    1,1,1-trichloroethane 972.79
    2-aminoethanol 212.48
    morpholine-4-carbaldehyde 632.73
    sulfolane 836.35
    2,2,4-trimethylpentane 99.01
    2-methyltetrahydrofuran 1402.71
    n-hexyl acetate 519.48
    isooctane 91.42
    2-(2-butoxyethoxy)ethanol 364.89
    sec-butyl acetate 225.27
    tert-butyl acetate 354.03
    decalin 156.76
    glycerin 146.94
    diglyme 531.68
    acrylic acid 296.02
    isopropyl myristate 198.55
    n-butyric acid 626.08
    acetyl acetate 295.06
    di(2-ethylhexyl) phthalate 180.68
    ethyl propionate 278.16
    nitromethane 516.34
    1,2-diethoxyethane 404.97
    benzonitrile 558.07
    trioctyl phosphate 142.9
    1-bromopropane 857.82
    gamma-valerolactone 1071.69
    n-decanol 203.18
    triethyl phosphate 154.96
    4-methyl-2-pentanol 277.15
    propionitrile 777.57
    vinylene carbonate 570.72
    1,1,2-trichlorotrifluoroethane 481.57
    DMS 284.31
    cumene 209.71
    2-octanol 254.27
    2-hexanone 398.2
    octyl acetate 254.01
    limonene 340.65
    1,2-dimethoxyethane 555.15
    ethyl orthosilicate 159.28
    tributyl phosphate 163.52
    diacetone alcohol 350.63
    N,N-dimethylaniline 247.55
    acrylonitrile 666.99
    aniline 543.13
    1,3-propanediol 312.71
    bromobenzene 797.74
    dibromomethane 1298.12
    1,1,2,2-tetrachloroethane 1119.54
    2-methyl-cyclohexyl acetate 306.75
    tetrabutyl urea 205.88
    diisobutyl methanol 214.88
    2-phenylethanol 426.86
    styrene 354.12
    dioctyl adipate 235.12
    dimethyl sulfate 215.11
    ethyl butyrate 341.71
    methyl lactate 170.74
    butyl lactate 235.6
    diethyl carbonate 228.64
    propanediol butyl ether 302.69
    triethyl orthoformate 236.51
    p-tert-butyltoluene 227.24
    methyl 4-tert-butylbenzoate 294.8
    morpholine 1400.88
    tert-butylamine 581.0
    n-dodecanol 151.07
    dimethoxymethane 551.19
    ethylene carbonate 513.26
    cyrene 260.73
    2-ethoxyethyl acetate 314.16
    2-ethylhexyl acetate 427.57
    1,2,4-trichlorobenzene 537.32
    4-methylpyridine 1004.0
    dibutyl ether 350.02
    2,6-dimethyl-4-heptanol 214.88
    DEF 476.17
    dimethyl isosorbide 488.11
    tetrachloroethylene 742.89
    eugenol 259.0
    triacetin 286.84
    span 80 295.04
    1,4-butanediol 132.88
    1,1-dichloroethane 1093.1
    2-methyl-1-pentanol 368.62
    methyl formate 343.61
    2-methyl-1-butanol 545.91
    n-decane 102.03
    butyronitrile 909.55
    3,7-dimethyl-1-octanol 290.78
    1-chlorooctane 292.28
    1-chlorotetradecane 112.68
    n-nonane 112.37
    undecane 74.82
    tert-butylcyclohexane 129.31
    cyclooctane 194.08
    cyclopentanol 810.04
    tetrahydropyran 1790.95
    tert-amyl methyl ether 406.77
    2,5,8-trioxanonane 371.6
    1-hexene 576.31
    2-isopropoxyethanol 216.06
    2,2,2-trifluoroethanol 134.29
    methyl butyrate 374.69

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.0077 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.088 %
Category 2
Products applied to the axillae
 0.0023 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.088 %
Category 3
Products applied to the face/body using fingertips
 0.046 % Category 8
Products with significant anogenital exposure
 0.0045 %
Category 4
Products related to fine fragrance
 0.043 % Category 9
Products with body and hand exposure, primarily rinse off
 0.084 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.011 % Category 10A
Household care products with mostly hand contact
 0.3 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.011 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.3 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.011 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.17 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.011 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.17 %
Category 6
Products with oral and lip exposure
 0.025 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction