4-(2,3,6-Trimethylphenyl)but-3-en-2-one

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  • Identifiers

    CAS number
    56681-06-2

    Molecular formula
    C13H16O

    SMILES
    CC1=C(C(=C(C=C1)C)C=CC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Floral 87.79%
    Green 71.56%
    Sweet 45.45%
    Powdery 40.12%
    Woody 38.23%
    Neroli 32.52%
    Honey 29.4%
    Rose 29.17%
    Fresh 29.06%
    Dry 28.75%

     

    Flavor
    Sweet 46.82%
    Woody 46.31%
    Floral 46.1%
    Powdery 32.79%
    Spicy 29.85%
    Honey 27.16%
    Phenolic 26.56%
    Flower 26.54%
    Dry 26.48%
    Clove 23.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.18 (weak base)

    Molecular weight
    188.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    269°C

    Flash point

    • 122.92 ˚C est.

  • Synonyms

    • 56681-06-2
    • 4-(2,3,6-Trimethylphenyl)but-3-en-2-one
    • DTXSID00699079
    • 3-Buten-2-one, 4-(2,3,6-trimethylphenyl)-
    • RefChem:510667
    • DTXCID10649828
    • SCHEMBL6049312
    • AHHGVKNOSDJAQN-UHFFFAOYSA-N
    • DB-324493
    • 56681-06-2

  • Applications

    4-(2,3,6-Trimethylphenyl)but-3-en-2-one (CAS 56681-06-2) is used primarily as an aroma-related compound and a synthetic building block in fragrance chemistry. In perfumery it functions as a fragrance ingredient or a fixative to help stabilize and extend scent; in cosmetics and personal care it can be used as a fragrance component; in household products such as detergents and cleaners it is used as an odorant component; in coatings and inks it serves as a fragrance additive to impart a characteristic scent; and in industrial manufacturing it acts as a versatile intermediate for the synthesis of additional aroma chemicals. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 317.4
    methanol 331.24
    isopropanol 212.47
    water 0.67
    ethyl acetate 739.21
    n-propanol 320.82
    acetone 773.85
    n-butanol 268.8
    acetonitrile 707.47
    DMF 1028.97
    toluene 590.13
    isobutanol 198.05
    1,4-dioxane 1918.86
    methyl acetate 776.59
    THF 1727.91
    2-butanone 782.37
    n-pentanol 189.75
    sec-butanol 241.72
    n-hexane 151.58
    ethylene glycol 48.51
    NMP 1047.81
    cyclohexane 175.01
    DMSO 523.13
    n-butyl acetate 392.29
    n-octanol 102.81
    chloroform 1890.68
    n-propyl acetate 346.37
    acetic acid 203.3
    dichloromethane 1857.97
    cyclohexanone 984.78
    propylene glycol 80.41
    isopropyl acetate 346.46
    DMAc 903.58
    2-ethoxyethanol 305.58
    isopentanol 210.29
    n-heptane 51.72
    ethyl formate 293.5
    1,2-dichloroethane 1211.53
    n-hexanol 260.53
    2-methoxyethanol 462.01
    isobutyl acetate 212.39
    tetrachloromethane 277.54
    n-pentyl acetate 216.36
    transcutol 1166.19
    n-heptanol 104.19
    ethylbenzene 320.67
    MIBK 273.78
    2-propoxyethanol 439.46
    tert-butanol 320.31
    MTBE 566.34
    2-butoxyethanol 209.74
    propionic acid 243.68
    o-xylene 305.81
    formic acid 65.51
    diethyl ether 1044.86
    m-xylene 307.41
    p-xylene 351.4
    chlorobenzene 587.27
    dimethyl carbonate 286.65
    n-octane 19.56
    formamide 199.88
    cyclopentanone 1247.55
    2-pentanone 570.18
    anisole 620.49
    cyclopentyl methyl ether 827.99
    gamma-butyrolactone 1146.81
    1-methoxy-2-propanol 347.08
    pyridine 1079.24
    3-pentanone 626.47
    furfural 734.69
    n-dodecane 11.68
    diethylene glycol 222.06
    diisopropyl ether 194.28
    tert-amyl alcohol 291.49
    acetylacetone 544.46
    n-hexadecane 14.48
    acetophenone 411.72
    methyl propionate 659.76
    isopentyl acetate 345.46
    trichloroethylene 1887.72
    n-nonanol 99.84
    cyclohexanol 294.13
    benzyl alcohol 287.3
    2-ethylhexanol 161.17
    isooctanol 87.81
    dipropyl ether 320.48
    1,2-dichlorobenzene 470.06
    ethyl lactate 121.95
    propylene carbonate 488.71
    n-methylformamide 412.31
    2-pentanol 182.87
    n-pentane 82.78
    1-propoxy-2-propanol 276.92
    1-methoxy-2-propyl acetate 410.65
    2-(2-methoxypropoxy) propanol 235.94
    mesitylene 175.77
    ε-caprolactone 762.6
    p-cymene 119.96
    epichlorohydrin 1535.85
    1,1,1-trichloroethane 986.57
    2-aminoethanol 124.43
    morpholine-4-carbaldehyde 1094.05
    sulfolane 926.67
    2,2,4-trimethylpentane 39.36
    2-methyltetrahydrofuran 1432.16
    n-hexyl acetate 336.3
    isooctane 25.32
    2-(2-butoxyethoxy)ethanol 321.21
    sec-butyl acetate 251.11
    tert-butyl acetate 361.32
    decalin 89.22
    glycerin 93.5
    diglyme 699.04
    acrylic acid 194.73
    isopropyl myristate 120.23
    n-butyric acid 290.87
    acetyl acetate 346.81
    di(2-ethylhexyl) phthalate 111.67
    ethyl propionate 366.99
    nitromethane 626.28
    1,2-diethoxyethane 545.52
    benzonitrile 372.27
    trioctyl phosphate 74.01
    1-bromopropane 752.79
    gamma-valerolactone 1232.97
    n-decanol 72.02
    triethyl phosphate 154.04
    4-methyl-2-pentanol 104.21
    propionitrile 540.87
    vinylene carbonate 457.19
    1,1,2-trichlorotrifluoroethane 519.58
    DMS 382.08
    cumene 178.13
    2-octanol 74.18
    2-hexanone 390.99
    octyl acetate 151.75
    limonene 173.55
    1,2-dimethoxyethane 719.99
    ethyl orthosilicate 154.37
    tributyl phosphate 103.28
    diacetone alcohol 293.8
    N,N-dimethylaniline 364.04
    acrylonitrile 545.03
    aniline 487.64
    1,3-propanediol 157.3
    bromobenzene 679.19
    dibromomethane 1190.2
    1,1,2,2-tetrachloroethane 1421.63
    2-methyl-cyclohexyl acetate 254.05
    tetrabutyl urea 131.08
    diisobutyl methanol 86.96
    2-phenylethanol 287.02
    styrene 399.22
    dioctyl adipate 174.45
    dimethyl sulfate 394.88
    ethyl butyrate 291.93
    methyl lactate 166.36
    butyl lactate 134.97
    diethyl carbonate 211.06
    propanediol butyl ether 155.57
    triethyl orthoformate 215.58
    p-tert-butyltoluene 120.54
    methyl 4-tert-butylbenzoate 257.24
    morpholine 1758.8
    tert-butylamine 237.25
    n-dodecanol 54.29
    dimethoxymethane 760.18
    ethylene carbonate 390.32
    cyrene 258.52
    2-ethoxyethyl acetate 365.89
    2-ethylhexyl acetate 299.9
    1,2,4-trichlorobenzene 553.4
    4-methylpyridine 1041.34
    dibutyl ether 230.83
    2,6-dimethyl-4-heptanol 86.96
    DEF 721.35
    dimethyl isosorbide 504.52
    tetrachloroethylene 867.91
    eugenol 235.65
    triacetin 301.67
    span 80 186.99
    1,4-butanediol 65.99
    1,1-dichloroethane 1101.95
    2-methyl-1-pentanol 189.71
    methyl formate 315.44
    2-methyl-1-butanol 232.88
    n-decane 23.42
    butyronitrile 433.23
    3,7-dimethyl-1-octanol 111.72
    1-chlorooctane 117.33
    1-chlorotetradecane 41.19
    n-nonane 23.52
    undecane 15.89
    tert-butylcyclohexane 78.3
    cyclooctane 58.21
    cyclopentanol 306.8
    tetrahydropyran 1612.81
    tert-amyl methyl ether 424.32
    2,5,8-trioxanonane 439.3
    1-hexene 368.26
    2-isopropoxyethanol 219.31
    2,2,2-trifluoroethanol 101.66
    methyl butyrate 424.21

    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