Benzylidene isopropylidene acetone

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  • Identifiers

    CAS number
    55901-61-6

    Molecular formula
    C13H14O

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

  • Odor profile

    Fragrance
    Sweet 79.84%
    Spicy 65.34%
    Balsamic 63.49%
    Fruity 56.41%
    Cinnamon 49.91%
    Floral 48.69%
    Herbal 44.27%
    Honey 43.0%
    Warm 41.85%
    Powdery 41.4%

     

    Flavor
    Sweet 43.44%
    Honey 36.91%
    Balsam 32.17%
    Cinnamon 27.92%
    Chocolate 23.3%
    Cherry 23.04%
    Spicy 22.98%
    Nutty 22.76%
    Balsamic 22.69%
    Licorice 21.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.22 (weak base)

    Molecular weight
    186.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 130.52 ˚C est.

  • Synonyms

    • 55901-61-6
    • benzylidene isopropylidene acetone
    • DTXSID501290716
    • 5-Methyl-1-phenyl-1,4-hexadien-3-one

  • Applications

    Benzylidene isopropylidene acetone (CAS 55901-61-6) is primarily used as an intermediate in organic synthesis, providing a versatile enone-containing building block for the preparation of more complex specialty chemicals. In industry, it is often evaluated as a precursor or crosslinking component in polymer and coating formulations, contributing to the development of conjugated enone structures in resins and UV-curable systems. It may also serve as a reactive intermediate or processing aid in the manufacture of adhesives, inks, and other specialty formulations where controlled reactivity is desired. As a specialized diketone, it can be used to synthesize further intermediates for dyes, pigments, or functional materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 271.5
    methanol 241.77
    isopropanol 205.78
    water 0.28
    ethyl acetate 469.34
    n-propanol 239.16
    acetone 804.64
    n-butanol 236.7
    acetonitrile 382.62
    DMF 1043.92
    toluene 179.37
    isobutanol 190.68
    1,4-dioxane 713.45
    methyl acetate 432.72
    THF 942.77
    2-butanone 554.56
    n-pentanol 181.26
    sec-butanol 197.88
    n-hexane 124.14
    ethylene glycol 65.55
    NMP 709.46
    cyclohexane 94.34
    DMSO 693.73
    n-butyl acetate 361.0
    n-octanol 111.61
    chloroform 1182.54
    n-propyl acetate 281.85
    acetic acid 356.03
    dichloromethane 871.13
    cyclohexanone 656.13
    propylene glycol 125.19
    isopropyl acetate 287.61
    DMAc 764.09
    2-ethoxyethanol 253.26
    isopentanol 241.89
    n-heptane 46.24
    ethyl formate 220.43
    1,2-dichloroethane 806.33
    n-hexanol 268.04
    2-methoxyethanol 409.65
    isobutyl acetate 198.0
    tetrachloromethane 85.78
    n-pentyl acetate 157.42
    transcutol 1306.39
    n-heptanol 104.17
    ethylbenzene 155.41
    MIBK 289.85
    2-propoxyethanol 403.14
    tert-butanol 298.38
    MTBE 365.65
    2-butoxyethanol 202.73
    propionic acid 263.04
    o-xylene 128.11
    formic acid 84.95
    diethyl ether 473.13
    m-xylene 146.39
    p-xylene 172.34
    chlorobenzene 320.07
    dimethyl carbonate 232.86
    n-octane 19.19
    formamide 147.13
    cyclopentanone 807.8
    2-pentanone 478.59
    anisole 351.29
    cyclopentyl methyl ether 460.88
    gamma-butyrolactone 746.99
    1-methoxy-2-propanol 372.64
    pyridine 488.4
    3-pentanone 398.83
    furfural 524.75
    n-dodecane 15.82
    diethylene glycol 266.15
    diisopropyl ether 154.04
    tert-amyl alcohol 236.06
    acetylacetone 519.43
    n-hexadecane 18.28
    acetophenone 267.87
    methyl propionate 395.41
    isopentyl acetate 321.53
    trichloroethylene 1285.66
    n-nonanol 103.13
    cyclohexanol 224.21
    benzyl alcohol 195.71
    2-ethylhexanol 179.17
    isooctanol 98.15
    dipropyl ether 253.22
    1,2-dichlorobenzene 308.48
    ethyl lactate 144.52
    propylene carbonate 444.62
    n-methylformamide 285.51
    2-pentanol 191.75
    n-pentane 62.53
    1-propoxy-2-propanol 314.56
    1-methoxy-2-propyl acetate 354.21
    2-(2-methoxypropoxy) propanol 274.71
    mesitylene 104.09
    ε-caprolactone 472.13
    p-cymene 83.18
    epichlorohydrin 870.24
    1,1,1-trichloroethane 581.12
    2-aminoethanol 147.14
    morpholine-4-carbaldehyde 646.04
    sulfolane 784.9
    2,2,4-trimethylpentane 34.5
    2-methyltetrahydrofuran 624.62
    n-hexyl acetate 275.17
    isooctane 31.21
    2-(2-butoxyethoxy)ethanol 363.38
    sec-butyl acetate 216.2
    tert-butyl acetate 339.31
    decalin 63.26
    glycerin 158.69
    diglyme 637.79
    acrylic acid 246.02
    isopropyl myristate 118.17
    n-butyric acid 346.14
    acetyl acetate 302.81
    di(2-ethylhexyl) phthalate 107.52
    ethyl propionate 271.34
    nitromethane 666.64
    1,2-diethoxyethane 389.07
    benzonitrile 260.9
    trioctyl phosphate 74.69
    1-bromopropane 446.45
    gamma-valerolactone 748.45
    n-decanol 79.56
    triethyl phosphate 126.24
    4-methyl-2-pentanol 140.1
    propionitrile 292.1
    vinylene carbonate 368.74
    1,1,2-trichlorotrifluoroethane 501.29
    DMS 292.4
    cumene 107.56
    2-octanol 74.3
    2-hexanone 321.71
    octyl acetate 145.85
    limonene 132.86
    1,2-dimethoxyethane 525.42
    ethyl orthosilicate 122.27
    tributyl phosphate 106.58
    diacetone alcohol 339.24
    N,N-dimethylaniline 218.13
    acrylonitrile 352.43
    aniline 228.99
    1,3-propanediol 194.92
    bromobenzene 333.21
    dibromomethane 624.97
    1,1,2,2-tetrachloroethane 1151.37
    2-methyl-cyclohexyl acetate 200.51
    tetrabutyl urea 133.16
    diisobutyl methanol 110.39
    2-phenylethanol 208.92
    styrene 197.49
    dioctyl adipate 175.03
    dimethyl sulfate 344.52
    ethyl butyrate 245.41
    methyl lactate 194.01
    butyl lactate 150.13
    diethyl carbonate 178.22
    propanediol butyl ether 208.44
    triethyl orthoformate 175.52
    p-tert-butyltoluene 86.1
    methyl 4-tert-butylbenzoate 216.44
    morpholine 726.27
    tert-butylamine 214.03
    n-dodecanol 64.7
    dimethoxymethane 493.3
    ethylene carbonate 308.96
    cyrene 214.24
    2-ethoxyethyl acetate 249.97
    2-ethylhexyl acetate 248.51
    1,2,4-trichlorobenzene 373.49
    4-methylpyridine 439.02
    dibutyl ether 213.51
    2,6-dimethyl-4-heptanol 110.39
    DEF 477.5
    dimethyl isosorbide 412.24
    tetrachloroethylene 543.96
    eugenol 209.86
    triacetin 281.21
    span 80 220.88
    1,4-butanediol 83.21
    1,1-dichloroethane 671.3
    2-methyl-1-pentanol 201.24
    methyl formate 235.74
    2-methyl-1-butanol 207.35
    n-decane 25.37
    butyronitrile 291.1
    3,7-dimethyl-1-octanol 139.12
    1-chlorooctane 114.1
    1-chlorotetradecane 47.49
    n-nonane 26.12
    undecane 19.43
    tert-butylcyclohexane 60.95
    cyclooctane 34.62
    cyclopentanol 224.81
    tetrahydropyran 648.08
    tert-amyl methyl ether 274.99
    2,5,8-trioxanonane 413.53
    1-hexene 297.17
    2-isopropoxyethanol 214.87
    2,2,2-trifluoroethanol 120.36
    methyl butyrate 345.0

    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