(6Z)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione

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  • Identifiers

    CAS number
    81827-55-6

    Molecular formula
    C33H42O4

    SMILES
    CC(=CCC/C(=C/CC1(C(=O)C(=C(/C(=C(\C2=CC=CC=C2)/O)/C1=O)O)CC=C(C)C)CC=C(C)C)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 59.22%
    Floral 57.15%
    Herbal 51.49%
    Sweet 46.45%
    Citrus 40.34%
    Woody 39.68%
    Rose 37.46%
    Fresh 37.08%
    Spicy 33.07%
    Balsamic 29.7%

     

    Flavor
    Bitter 52.79%
    Herbal 29.35%
    Lovage 19.8%
    Heather 19.46%
    Oriental 19.27%
    Genet 19.23%
    Cedarleaf 19.14%
    Basil 19.11%
    Broom 19.06%
    Diterpene 18.54%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.2

    pKa est.
    7.64 (neutral)

    Molecular weight
    502.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    701°C

    Flash point

    • 205.01 ˚C est.

  • Synonyms

    • 81827-55-6
    • (6Z)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
    • 2,5-Cyclohexadien-1-one, 2-benzoyl-4-(3,7-dimethyl-2,6-octadienyl)-3-h ydroxy-4,6-bis(3-methyl-2-butenyl)-
    • 81827-55-6

  • Applications

    (6Z)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-6-[hydroxy(phenyl)methylidene]-2,4-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione, CAS 81827-55-6, is typically considered for real-world applications as a pigment/colorant or color precursor in coatings and inks; it may be used in cosmetics/personal care as a colorant or cosmetic intermediate; it can function as a stabilizer or antioxidant in polymer formulations; it is utilized as an organic-synthesis intermediate, with potential use in pharmaceutical or agrochemical research; and it is studied for electronic or photonic materials applications as a redox-active or dye-related component.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 73.85
    methanol 48.63
    isopropanol 69.22
    water 0.02
    ethyl acetate 203.3
    n-propanol 105.05
    acetone 216.64
    n-butanol 87.21
    acetonitrile 44.49
    DMF 529.99
    toluene 148.29
    isobutanol 83.12
    1,4-dioxane 253.22
    methyl acetate 188.68
    THF 779.47
    2-butanone 275.49
    n-pentanol 79.9
    sec-butanol 107.07
    n-hexane 11.53
    ethylene glycol 7.42
    NMP 881.81
    cyclohexane 10.25
    DMSO 243.94
    n-butyl acetate 141.86
    n-octanol 40.12
    chloroform 487.59
    n-propyl acetate 127.35
    acetic acid 143.75
    dichloromethane 368.89
    cyclohexanone 332.57
    propylene glycol 35.87
    isopropyl acetate 165.38
    DMAc 829.85
    2-ethoxyethanol 139.08
    isopentanol 81.7
    n-heptane 6.22
    ethyl formate 80.85
    1,2-dichloroethane 254.23
    n-hexanol 75.58
    2-methoxyethanol 198.05
    isobutyl acetate 99.48
    tetrachloromethane 47.04
    n-pentyl acetate 141.62
    transcutol 457.46
    n-heptanol 50.88
    ethylbenzene 69.6
    MIBK 149.16
    2-propoxyethanol 232.93
    tert-butanol 91.69
    MTBE 136.81
    2-butoxyethanol 149.87
    propionic acid 124.57
    o-xylene 90.75
    formic acid 29.87
    diethyl ether 127.61
    m-xylene 96.64
    p-xylene 84.76
    chlorobenzene 174.52
    dimethyl carbonate 148.5
    n-octane 3.07
    formamide 55.71
    cyclopentanone 514.67
    2-pentanone 226.51
    anisole 149.13
    cyclopentyl methyl ether 300.84
    gamma-butyrolactone 522.58
    1-methoxy-2-propanol 258.15
    pyridine 287.98
    3-pentanone 204.43
    furfural 303.72
    n-dodecane 2.04
    diethylene glycol 86.77
    diisopropyl ether 45.39
    tert-amyl alcohol 123.03
    acetylacetone 272.08
    n-hexadecane 2.39
    acetophenone 170.82
    methyl propionate 256.45
    isopentyl acetate 140.75
    trichloroethylene 634.53
    n-nonanol 42.49
    cyclohexanol 98.42
    benzyl alcohol 107.44
    2-ethylhexanol 51.5
    isooctanol 47.02
    dipropyl ether 84.31
    1,2-dichlorobenzene 165.86
    ethyl lactate 86.91
    propylene carbonate 273.11
    n-methylformamide 151.77
    2-pentanol 83.18
    n-pentane 9.66
    1-propoxy-2-propanol 190.43
    1-methoxy-2-propyl acetate 254.3
    2-(2-methoxypropoxy) propanol 156.37
    mesitylene 48.05
    ε-caprolactone 351.67
    p-cymene 34.82
    epichlorohydrin 646.98
    1,1,1-trichloroethane 264.89
    2-aminoethanol 37.19
    morpholine-4-carbaldehyde 579.58
    sulfolane 715.29
    2,2,4-trimethylpentane 9.55
    2-methyltetrahydrofuran 401.64
    n-hexyl acetate 145.52
    isooctane 5.4
    2-(2-butoxyethoxy)ethanol 194.29
    sec-butyl acetate 119.13
    tert-butyl acetate 186.41
    decalin 11.16
    glycerin 51.92
    diglyme 336.73
    acrylic acid 110.71
    isopropyl myristate 48.41
    n-butyric acid 183.83
    acetyl acetate 129.03
    di(2-ethylhexyl) phthalate 62.3
    ethyl propionate 138.09
    nitromethane 265.78
    1,2-diethoxyethane 156.72
    benzonitrile 86.05
    trioctyl phosphate 41.16
    1-bromopropane 157.1
    gamma-valerolactone 654.82
    n-decanol 27.15
    triethyl phosphate 62.57
    4-methyl-2-pentanol 55.2
    propionitrile 73.85
    vinylene carbonate 213.74
    1,1,2-trichlorotrifluoroethane 383.6
    DMS 164.5
    cumene 46.12
    2-octanol 37.3
    2-hexanone 144.93
    octyl acetate 68.42
    limonene 55.43
    1,2-dimethoxyethane 227.56
    ethyl orthosilicate 61.77
    tributyl phosphate 50.1
    diacetone alcohol 215.41
    N,N-dimethylaniline 132.61
    acrylonitrile 92.82
    aniline 150.3
    1,3-propanediol 61.58
    bromobenzene 185.07
    dibromomethane 232.35
    1,1,2,2-tetrachloroethane 536.68
    2-methyl-cyclohexyl acetate 108.67
    tetrabutyl urea 74.12
    diisobutyl methanol 32.59
    2-phenylethanol 110.09
    styrene 82.11
    dioctyl adipate 86.17
    dimethyl sulfate 288.76
    ethyl butyrate 106.76
    methyl lactate 166.22
    butyl lactate 125.08
    diethyl carbonate 64.6
    propanediol butyl ether 121.55
    triethyl orthoformate 92.55
    p-tert-butyltoluene 37.96
    methyl 4-tert-butylbenzoate 169.92
    morpholine 382.52
    tert-butylamine 49.21
    n-dodecanol 18.15
    dimethoxymethane 323.44
    ethylene carbonate 168.67
    cyrene 194.96
    2-ethoxyethyl acetate 221.24
    2-ethylhexyl acetate 114.9
    1,2,4-trichlorobenzene 239.4
    4-methylpyridine 303.65
    dibutyl ether 54.0
    2,6-dimethyl-4-heptanol 32.59
    DEF 320.26
    dimethyl isosorbide 359.65
    tetrachloroethylene 265.27
    eugenol 142.99
    triacetin 167.34
    span 80 131.34
    1,4-butanediol 24.4
    1,1-dichloroethane 256.73
    2-methyl-1-pentanol 88.22
    methyl formate 107.52
    2-methyl-1-butanol 102.39
    n-decane 4.08
    butyronitrile 72.13
    3,7-dimethyl-1-octanol 44.32
    1-chlorooctane 28.18
    1-chlorotetradecane 9.41
    n-nonane 3.68
    undecane 2.74
    tert-butylcyclohexane 10.84
    cyclooctane 4.51
    cyclopentanol 134.06
    tetrahydropyran 265.34
    tert-amyl methyl ether 151.49
    2,5,8-trioxanonane 209.25
    1-hexene 51.44
    2-isopropoxyethanol 117.77
    2,2,2-trifluoroethanol 49.58
    methyl butyrate 167.88

    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