4H-1-Benzopyran-4-one, 2-(1a,2,3,3a,8b,8c-hexahydro-6-hydroxy-1,1,3a-trimethyl-1H-4-oxabenzo(f)cyclobut(cd)inden-7-yl)-2,3-dihydro-5,7-dihydroxy-

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  • Identifiers

    CAS number
    67172-84-3

    Molecular formula
    C25H26O6

    SMILES
    CC1(C2CCC3(C2C1C4=C(O3)C=C(C(=C4)C5CC(=O)C6=C(C=C(C=C6O5)O)O)O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 45.45%
    Phenolic 37.64%
    Spicy 34.57%
    Sweet 28.7%
    Woody 27.44%
    Balsamic 26.68%
    Dry 20.32%
    Animal 20.15%
    Vanilla 19.54%
    Powdery 18.89%

     

    Flavor
    Bitter 94.89%
    Bland 22.52%
    Cedarleaf 21.3%
    Sweet-like 20.32%
    Parsley 19.42%
    Ripe apricot 19.09%
    Lovage 19.05%
    Odorless 18.95%
    Red fruit 18.89%
    Very strong 18.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.75 (weak base)

    Molecular weight
    422.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1325°C

    Melting point expt.

    • 230 - 232 °C

    Flash point

    • 230.47 ˚C est.

  • Synonyms

    • Kuwanon D
    • 67172-84-3
    • 4H-1-Benzopyran-4-one, 2-(1a,2,3,3a,8b,8c-hexahydro-6-hydroxy-1,1,3a-trimethyl-1H-4-oxabenzo(f)cyclobut(cd)inden-7-yl)-2,3-dihydro-5,7-dihydroxy-
    • 5,7-dihydroxy-2-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo(7.4.1.02,7.012,14)tetradeca-2(7),3,5-trien-4-yl)-2,3-dihydrochromen-4-one
    • 5,7-dihydroxy-2-(5-hydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl)-2,3-dihydrochromen-4-one
    • RefChem:1071837
    • DTXSID80986191
    • CHEBI:175376
    • LMPK12140528
    • 5,7-Dihydroxy-2-(6-hydroxy-1,1,3a-trimethyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-7-yl)-2,3-dihydro-4H-1-benzopyran-4-one
    • 67172-84-3

  • Applications

    This compound, 4H-1-Benzopyran-4-one, 2-(1a,2,3,3a,8b,8c-hexahydro-6-hydroxy-1,1,3a-trimethyl-1H-4-oxabenzo(f)cyclobut(cd)inden-7-yl)-2,3-dihydro-5,7-dihydroxy-, CAS number: 67172-84-3, is typically used as a chemical intermediate or building block for the synthesis of complex organic compounds in pharmaceutical and specialty-chemical industries; it is often considered a fragrance ingredient or fixative in perfumery and cosmetics, contributing to aroma profile or scent stability. Additionally, it may be evaluated as an intermediate for industrial synthesis of specialty chemicals, and could be explored for use in household products as part of fragrance formulations. Its practical use will depend on local regulations and formulation limits, and other applications may be pursued based on safety and performance assessments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.27
    methanol 23.54
    isopropanol 4.95
    water 0.16
    ethyl acetate 22.53
    n-propanol 5.78
    acetone 73.68
    n-butanol 5.28
    acetonitrile 37.23
    DMF 208.23
    toluene 2.44
    isobutanol 4.65
    1,4-dioxane 40.72
    methyl acetate 33.42
    THF 98.39
    2-butanone 36.33
    n-pentanol 4.43
    sec-butanol 2.61
    n-hexane 0.05
    ethylene glycol 12.0
    NMP 93.87
    cyclohexane 0.1
    DMSO 268.74
    n-butyl acetate 17.24
    n-octanol 4.52
    chloroform 46.07
    n-propyl acetate 19.14
    acetic acid 64.28
    dichloromethane 31.44
    cyclohexanone 44.39
    propylene glycol 10.76
    isopropyl acetate 15.07
    DMAc 148.38
    2-ethoxyethanol 36.54
    isopentanol 5.72
    n-heptane 0.11
    ethyl formate 26.04
    1,2-dichloroethane 18.77
    n-hexanol 4.17
    2-methoxyethanol 67.58
    isobutyl acetate 14.36
    tetrachloromethane 3.17
    n-pentyl acetate 16.15
    transcutol 87.64
    n-heptanol 4.79
    ethylbenzene 1.09
    MIBK 16.75
    2-propoxyethanol 54.59
    tert-butanol 6.76
    MTBE 3.78
    2-butoxyethanol 28.72
    propionic acid 21.46
    o-xylene 1.57
    formic acid 43.76
    diethyl ether 4.28
    m-xylene 2.16
    p-xylene 2.06
    chlorobenzene 7.63
    dimethyl carbonate 43.11
    n-octane 0.07
    formamide 67.08
    cyclopentanone 94.59
    2-pentanone 25.67
    anisole 8.83
    cyclopentyl methyl ether 11.9
    gamma-butyrolactone 121.48
    1-methoxy-2-propanol 59.35
    pyridine 23.6
    3-pentanone 17.62
    furfural 92.07
    n-dodecane 0.11
    diethylene glycol 67.93
    diisopropyl ether 1.39
    tert-amyl alcohol 3.57
    acetylacetone 61.62
    n-hexadecane 0.14
    acetophenone 17.57
    methyl propionate 31.54
    isopentyl acetate 17.44
    trichloroethylene 67.71
    n-nonanol 4.92
    cyclohexanol 3.78
    benzyl alcohol 11.2
    2-ethylhexanol 3.27
    isooctanol 4.42
    dipropyl ether 4.73
    1,2-dichlorobenzene 9.02
    ethyl lactate 23.9
    propylene carbonate 45.63
    n-methylformamide 99.56
    2-pentanol 2.51
    n-pentane 0.06
    1-propoxy-2-propanol 33.44
    1-methoxy-2-propyl acetate 40.76
    2-(2-methoxypropoxy) propanol 32.34
    mesitylene 1.3
    ε-caprolactone 38.49
    p-cymene 1.85
    epichlorohydrin 111.23
    1,1,1-trichloroethane 16.79
    2-aminoethanol 13.52
    morpholine-4-carbaldehyde 112.55
    sulfolane 149.33
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 15.42
    n-hexyl acetate 17.65
    isooctane 0.09
    2-(2-butoxyethoxy)ethanol 38.9
    sec-butyl acetate 10.05
    tert-butyl acetate 16.43
    decalin 0.11
    glycerin 39.21
    diglyme 83.16
    acrylic acid 36.6
    isopropyl myristate 6.41
    n-butyric acid 26.51
    acetyl acetate 28.44
    di(2-ethylhexyl) phthalate 12.13
    ethyl propionate 16.64
    nitromethane 256.48
    1,2-diethoxyethane 17.61
    benzonitrile 19.55
    trioctyl phosphate 8.47
    1-bromopropane 3.53
    gamma-valerolactone 166.68
    n-decanol 3.29
    triethyl phosphate 10.94
    4-methyl-2-pentanol 2.91
    propionitrile 21.78
    vinylene carbonate 62.75
    1,1,2-trichlorotrifluoroethane 102.93
    DMS 28.19
    cumene 0.99
    2-octanol 2.74
    2-hexanone 18.32
    octyl acetate 9.68
    limonene 1.95
    1,2-dimethoxyethane 63.29
    ethyl orthosilicate 8.65
    tributyl phosphate 10.38
    diacetone alcohol 31.55
    N,N-dimethylaniline 5.21
    acrylonitrile 48.95
    aniline 6.8
    1,3-propanediol 20.01
    bromobenzene 6.71
    dibromomethane 10.94
    1,1,2,2-tetrachloroethane 45.78
    2-methyl-cyclohexyl acetate 13.55
    tetrabutyl urea 14.09
    diisobutyl methanol 2.65
    2-phenylethanol 13.15
    styrene 1.41
    dioctyl adipate 14.21
    dimethyl sulfate 86.39
    ethyl butyrate 13.24
    methyl lactate 43.69
    butyl lactate 23.29
    diethyl carbonate 11.81
    propanediol butyl ether 30.67
    triethyl orthoformate 12.58
    p-tert-butyltoluene 1.74
    methyl 4-tert-butylbenzoate 22.16
    morpholine 40.47
    tert-butylamine 1.55
    n-dodecanol 2.21
    dimethoxymethane 92.09
    ethylene carbonate 47.39
    cyrene 47.98
    2-ethoxyethyl acetate 34.91
    2-ethylhexyl acetate 12.34
    1,2,4-trichlorobenzene 14.77
    4-methylpyridine 19.46
    dibutyl ether 3.96
    2,6-dimethyl-4-heptanol 2.65
    DEF 26.55
    dimethyl isosorbide 66.48
    tetrachloroethylene 22.3
    eugenol 25.91
    triacetin 35.49
    span 80 23.66
    1,4-butanediol 10.69
    1,1-dichloroethane 15.03
    2-methyl-1-pentanol 3.84
    methyl formate 101.0
    2-methyl-1-butanol 3.91
    n-decane 0.19
    butyronitrile 13.65
    3,7-dimethyl-1-octanol 4.63
    1-chlorooctane 1.5
    1-chlorotetradecane 0.64
    n-nonane 0.13
    undecane 0.14
    tert-butylcyclohexane 0.11
    cyclooctane 0.06
    cyclopentanol 7.22
    tetrahydropyran 11.16
    tert-amyl methyl ether 2.92
    2,5,8-trioxanonane 56.83
    1-hexene 0.3
    2-isopropoxyethanol 22.69
    2,2,2-trifluoroethanol 38.32
    methyl butyrate 22.83

    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