3-Hydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-8,9-dione

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  • Identifiers

    CAS number
    171438-25-8

    Molecular formula
    C22H24O6

    SMILES
    COC1=C(C(=C2C=C1CCCCC(=O)C(=O)CC3=CC2=C(C=C3)O)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Sweet 59.04%
    Vanilla 52.71%
    Phenolic 49.07%
    Spicy 45.05%
    Powdery 40.41%
    Woody 38.73%
    Creamy 34.14%
    Balsamic 33.27%
    Smoky 29.64%
    Floral 29.45%

     

    Flavor
    Bitter 65.45%
    Sweet 28.34%
    Vanilla 24.69%
    Spice 24.58%
    Woody 24.11%
    Parsley 21.52%
    Powdery 21.1%
    Lovage 20.93%
    Eugenol 20.52%
    Faint 20.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    9.12 (weak base)

    Molecular weight
    384.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    846°C

    Flash point

    • 213.93 ˚C est.

  • Synonyms

    • DTXSID401114937
    • 171438-25-8
    • 3-Hydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-8,9-dione
    • 3-Hydroxy-15,16,17-trimethoxytricyclo[12.3.1.1~2,6~]nonadeca-1(18),2(19),3,5,14,16-hexaene-8,9-dione
    • 171438-25-8

  • Applications

    3-Hydroxy-15,16,17-trimethoxytricyclo[12.3.1.12,6]nonadeca-1(18),2,4,6(19),14,16-hexaene-8,9-dione (CAS 171438-25-8) is typically evaluated for use as an intermediate in organic synthesis and as a pigment/dye precursor for coatings and inks; its redox-active quinone-like structure may also make it suitable as a functional additive in polymers and plastics, potentially contributing antioxidant or UV-absorbing properties; additional exploration is often considered for electronics applications as an organic semiconducting or charge-transfer material, and in cosmetics/personal care as a colorant under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.88
    methanol 9.0
    isopropanol 6.3
    water 0.05
    ethyl acetate 20.6
    n-propanol 8.6
    acetone 35.05
    n-butanol 7.51
    acetonitrile 13.99
    DMF 31.0
    toluene 8.92
    isobutanol 6.45
    1,4-dioxane 33.7
    methyl acetate 21.18
    THF 46.08
    2-butanone 25.33
    n-pentanol 9.29
    sec-butanol 6.18
    n-hexane 0.45
    ethylene glycol 4.45
    NMP 39.87
    cyclohexane 1.12
    DMSO 50.42
    n-butyl acetate 15.73
    n-octanol 6.87
    chloroform 43.41
    n-propyl acetate 17.43
    acetic acid 36.89
    dichloromethane 41.99
    cyclohexanone 44.35
    propylene glycol 3.5
    isopropyl acetate 15.46
    DMAc 55.17
    2-ethoxyethanol 25.83
    isopentanol 8.35
    n-heptane 0.55
    ethyl formate 16.89
    1,2-dichloroethane 33.98
    n-hexanol 9.49
    2-methoxyethanol 25.41
    isobutyl acetate 13.04
    tetrachloromethane 6.79
    n-pentyl acetate 19.75
    transcutol 38.08
    n-heptanol 9.85
    ethylbenzene 6.92
    MIBK 14.44
    2-propoxyethanol 28.03
    tert-butanol 9.62
    MTBE 6.99
    2-butoxyethanol 25.47
    propionic acid 16.83
    o-xylene 7.71
    formic acid 16.07
    diethyl ether 9.7
    m-xylene 6.28
    p-xylene 8.69
    chlorobenzene 17.76
    dimethyl carbonate 20.58
    n-octane 0.61
    formamide 24.55
    cyclopentanone 49.36
    2-pentanone 19.27
    anisole 13.26
    cyclopentyl methyl ether 12.54
    gamma-butyrolactone 53.12
    1-methoxy-2-propanol 16.07
    pyridine 37.0
    3-pentanone 17.33
    furfural 52.71
    n-dodecane 0.65
    diethylene glycol 27.57
    diisopropyl ether 3.3
    tert-amyl alcohol 8.04
    acetylacetone 34.62
    n-hexadecane 0.76
    acetophenone 24.25
    methyl propionate 19.19
    isopentyl acetate 16.15
    trichloroethylene 64.59
    n-nonanol 8.18
    cyclohexanol 10.3
    benzyl alcohol 19.59
    2-ethylhexanol 7.78
    isooctanol 8.84
    dipropyl ether 6.91
    1,2-dichlorobenzene 19.2
    ethyl lactate 14.26
    propylene carbonate 27.97
    n-methylformamide 18.27
    2-pentanol 4.85
    n-pentane 0.42
    1-propoxy-2-propanol 16.3
    1-methoxy-2-propyl acetate 22.6
    2-(2-methoxypropoxy) propanol 21.05
    mesitylene 3.85
    ε-caprolactone 36.24
    p-cymene 5.77
    epichlorohydrin 57.81
    1,1,1-trichloroethane 22.21
    2-aminoethanol 6.94
    morpholine-4-carbaldehyde 43.45
    sulfolane 63.83
    2,2,4-trimethylpentane 0.53
    2-methyltetrahydrofuran 18.94
    n-hexyl acetate 17.65
    isooctane 0.32
    2-(2-butoxyethoxy)ethanol 24.84
    sec-butyl acetate 12.24
    tert-butyl acetate 16.24
    decalin 1.11
    glycerin 9.75
    diglyme 46.9
    acrylic acid 23.05
    isopropyl myristate 8.25
    n-butyric acid 19.24
    acetyl acetate 24.18
    di(2-ethylhexyl) phthalate 12.73
    ethyl propionate 14.63
    nitromethane 52.35
    1,2-diethoxyethane 18.25
    benzonitrile 21.44
    trioctyl phosphate 9.24
    1-bromopropane 9.59
    gamma-valerolactone 60.57
    n-decanol 6.23
    triethyl phosphate 12.29
    4-methyl-2-pentanol 4.63
    propionitrile 13.22
    vinylene carbonate 30.61
    1,1,2-trichlorotrifluoroethane 55.07
    DMS 22.86
    cumene 5.17
    2-octanol 6.29
    2-hexanone 18.59
    octyl acetate 10.86
    limonene 6.56
    1,2-dimethoxyethane 34.68
    ethyl orthosilicate 11.13
    tributyl phosphate 10.14
    diacetone alcohol 21.43
    N,N-dimethylaniline 11.09
    acrylonitrile 21.06
    aniline 13.75
    1,3-propanediol 12.49
    bromobenzene 15.58
    dibromomethane 24.75
    1,1,2,2-tetrachloroethane 46.79
    2-methyl-cyclohexyl acetate 16.64
    tetrabutyl urea 14.47
    diisobutyl methanol 5.15
    2-phenylethanol 21.17
    styrene 7.91
    dioctyl adipate 14.33
    dimethyl sulfate 32.33
    ethyl butyrate 13.64
    methyl lactate 16.35
    butyl lactate 16.54
    diethyl carbonate 11.85
    propanediol butyl ether 15.31
    triethyl orthoformate 11.9
    p-tert-butyltoluene 4.88
    methyl 4-tert-butylbenzoate 23.6
    morpholine 29.58
    tert-butylamine 4.33
    n-dodecanol 4.72
    dimethoxymethane 29.33
    ethylene carbonate 25.9
    cyrene 31.24
    2-ethoxyethyl acetate 29.48
    2-ethylhexyl acetate 13.72
    1,2,4-trichlorobenzene 23.68
    4-methylpyridine 24.32
    dibutyl ether 7.78
    2,6-dimethyl-4-heptanol 5.15
    DEF 21.81
    dimethyl isosorbide 35.6
    tetrachloroethylene 37.5
    eugenol 25.08
    triacetin 22.91
    span 80 16.7
    1,4-butanediol 7.5
    1,1-dichloroethane 19.06
    2-methyl-1-pentanol 10.11
    methyl formate 19.51
    2-methyl-1-butanol 7.38
    n-decane 1.04
    butyronitrile 11.38
    3,7-dimethyl-1-octanol 7.01
    1-chlorooctane 4.91
    1-chlorotetradecane 2.31
    n-nonane 0.81
    undecane 0.79
    tert-butylcyclohexane 0.8
    cyclooctane 0.48
    cyclopentanol 9.95
    tetrahydropyran 19.28
    tert-amyl methyl ether 6.67
    2,5,8-trioxanonane 35.17
    1-hexene 2.56
    2-isopropoxyethanol 19.7
    2,2,2-trifluoroethanol 22.18
    methyl butyrate 18.01

    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