4-(2,6,6-Trimethylcyclohex-2-EN-1-ylidene)butan-2-one

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    56052-61-0

    Molecular formula
    C13H20O

    SMILES
    CC1=CCCC(C1=CCC(=O)C)(C)C

  • Odor profile

    Floral 89.01%
    Woody 84.97%
    Fruity 72.81%
    Sweet 69.45%
    Violet 65.79%
    Berry 63.99%
    Orris 59.85%
    Powdery 58.6%
    Raspberry 52.55%
    Tobacco 46.95%

    Scent© AI

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.04 (weak base)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point est.
    112.95 ˚C

  • Synonyms

    • 4-(2,6,6-TRIMETHYLCYCLOHEX-2-EN-1-YLIDENE)BUTAN-2-ONE
    • 56052-61-0
    • DTXSID60971424
    • 4-(2,6,6-trimethyl-2-cyclohexenylidene)-2-butanone

  • Applications

    In fragrance and flavor applications, 4-(2,6,6-Trimethylcyclohex-2-EN-1-ylidene)butan-2-one (an ionone derivative; CAS 56052-61-0) is valued for its violet/orris, dry-woody and red-fruity facets, enabling violet–orris, tea, rose–vetiver, tobacco, and berry accords in fine fragrances, personal care, and perfumed home/cleaning products; in flavors it contributes subtle violet–fruity nuances to beverages, confectionery, chewing gum, dairy and baked goods at very low dosages; in synthesis it serves as a building block for damascones/damascenones and other ionone derivatives and is used as a sensory/analytical reference, in encapsulation and controlled-release studies, and for improving fragrance longevity in consumer matrices; practically, it rounds, fixes, and extends compositions but is light/air sensitive, so it is stored tightly closed away from heat/light and may be stabilized with antioxidants, while adhering to IFRA guidance and applicable food-flavor regulations in each market.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 459.78
    methanol 601.01
    isopropanol 287.36
    water 0.82
    ethyl acetate 523.58
    n-propanol 357.17
    acetone 528.92
    n-butanol 335.29
    acetonitrile 442.9
    DMF 676.92
    toluene 465.05
    isobutanol 224.61
    1,4-dioxane 1280.2
    methyl acetate 452.14
    THF 1497.51
    2-butanone 449.09
    n-pentanol 175.51
    sec-butanol 234.02
    n-hexane 67.64
    ethylene glycol 53.79
    NMP 721.42
    cyclohexane 156.44
    DMSO 318.35
    n-butyl acetate 425.13
    n-octanol 161.72
    chloroform 1188.27
    n-propyl acetate 241.61
    acetic acid 253.51
    dichloromethane 1035.86
    cyclohexanone 712.0
    propylene glycol 93.23
    isopropyl acetate 292.81
    DMAc 491.4
    2-ethoxyethanol 224.64
    isopentanol 251.98
    n-heptane 61.32
    ethyl formate 285.02
    1,2-dichloroethane 542.78
    n-hexanol 384.85
    2-methoxyethanol 487.17
    isobutyl acetate 175.47
    tetrachloromethane 181.95
    n-pentyl acetate 223.88
    transcutol 1513.82
    n-heptanol 147.88
    ethylbenzene 181.55
    MIBK 220.21
    2-propoxyethanol 544.68
    tert-butanol 324.58
    MTBE 377.39
    2-butoxyethanol 252.79
    propionic acid 223.43
    o-xylene 221.84
    formic acid 96.49
    diethyl ether 578.64
    m-xylene 282.79
    p-xylene 210.27
    chlorobenzene 449.68
    dimethyl carbonate 169.33
    n-octane 19.66
    formamide 164.24
    cyclopentanone 810.68
    2-pentanone 395.93
    anisole 366.76
    cyclopentyl methyl ether 634.51
    gamma-butyrolactone 818.97
    1-methoxy-2-propanol 365.27
    pyridine 663.62
    3-pentanone 319.84
    furfural 617.88
    n-dodecane 16.05
    diethylene glycol 290.9
    diisopropyl ether 145.62
    tert-amyl alcohol 241.82
    acetylacetone 397.07
    n-hexadecane 18.86
    acetophenone 266.9
    methyl propionate 397.21
    isopentyl acetate 351.27
    trichloroethylene 1002.18
    n-nonanol 143.5
    cyclohexanol 340.03
    benzyl alcohol 223.31
    2-ethylhexanol 209.17
    isooctanol 112.97
    dipropyl ether 313.82
    1,2-dichlorobenzene 376.37
    ethyl lactate 107.24
    propylene carbonate 446.04
    n-methylformamide 294.03
    2-pentanol 192.82
    n-pentane 70.25
    1-propoxy-2-propanol 349.26
    1-methoxy-2-propyl acetate 433.58
    2-(2-methoxypropoxy) propanol 283.65
    mesitylene 164.53
    ε-caprolactone 608.31
    p-cymene 133.73
    epichlorohydrin 877.75
    1,1,1-trichloroethane 541.94
    2-aminoethanol 147.01
    morpholine-4-carbaldehyde 795.83
    sulfolane 623.18
    2,2,4-trimethylpentane 31.24
    2-methyltetrahydrofuran 1021.72
    n-hexyl acetate 367.92
    isooctane 26.66
    2-(2-butoxyethoxy)ethanol 403.83
    sec-butyl acetate 182.7
    tert-butyl acetate 300.12
    decalin 60.71
    glycerin 117.54
    diglyme 697.28
    acrylic acid 177.11
    isopropyl myristate 135.18
    n-butyric acid 336.46
    acetyl acetate 306.29
    di(2-ethylhexyl) phthalate 139.03
    ethyl propionate 227.19
    nitromethane 467.02
    1,2-diethoxyethane 526.4
    benzonitrile 349.37
    trioctyl phosphate 95.79
    1-bromopropane 401.48
    gamma-valerolactone 943.87
    n-decanol 103.61
    triethyl phosphate 138.82
    4-methyl-2-pentanol 118.69
    propionitrile 397.27
    vinylene carbonate 440.66
    1,1,2-trichlorotrifluoroethane 393.25
    DMS 292.87
    cumene 119.38
    2-octanol 97.62
    2-hexanone 244.91
    octyl acetate 177.72
    limonene 193.44
    1,2-dimethoxyethane 533.79
    ethyl orthosilicate 140.88
    tributyl phosphate 124.84
    diacetone alcohol 265.44
    N,N-dimethylaniline 222.72
    acrylonitrile 367.3
    aniline 387.02
    1,3-propanediol 212.28
    bromobenzene 502.01
    dibromomethane 662.98
    1,1,2,2-tetrachloroethane 713.67
    2-methyl-cyclohexyl acetate 251.75
    tetrabutyl urea 149.64
    diisobutyl methanol 111.06
    2-phenylethanol 308.72
    styrene 224.85
    dioctyl adipate 191.61
    dimethyl sulfate 198.81
    ethyl butyrate 281.36
    methyl lactate 143.4
    butyl lactate 166.82
    diethyl carbonate 195.23
    propanediol butyl ether 233.19
    triethyl orthoformate 203.61
    p-tert-butyltoluene 130.11
    methyl 4-tert-butylbenzoate 244.8
    morpholine 1267.96
    tert-butylamine 251.05
    n-dodecanol 75.55
    dimethoxymethane 547.73
    ethylene carbonate 368.18
    cyrene 241.27
    2-ethoxyethyl acetate 331.22
    2-ethylhexyl acetate 305.36
    1,2,4-trichlorobenzene 436.43
    4-methylpyridine 737.9
    dibutyl ether 229.6
    2,6-dimethyl-4-heptanol 111.06
    DEF 408.19
    dimethyl isosorbide 569.2
    tetrachloroethylene 462.17
    eugenol 226.68
    triacetin 311.24
    span 80 257.4
    1,4-butanediol 64.7
    1,1-dichloroethane 563.8
    2-methyl-1-pentanol 166.03
    methyl formate 245.67
    2-methyl-1-butanol 232.43
    n-decane 29.28
    butyronitrile 410.54
    3,7-dimethyl-1-octanol 161.92
    1-chlorooctane 127.96
    1-chlorotetradecane 48.91
    n-nonane 28.84
    undecane 20.98
    tert-butylcyclohexane 53.01
    cyclooctane 51.01
    cyclopentanol 321.32
    tetrahydropyran 1135.75
    tert-amyl methyl ether 263.45
    2,5,8-trioxanonane 480.22
    1-hexene 187.56
    2-isopropoxyethanol 175.26
    2,2,2-trifluoroethanol 85.92
    methyl butyrate 267.38

    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

Botanical

Name CAS Botanical Proportion
Michelia champaca flower absolute Michelia champaca L., fam. Magnoliaceae 0.1%