Cajanone

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  • Identifiers

    CAS number
    63006-48-4

    Molecular formula
    C25H26O6

    SMILES
    CC(=CCC1=CC(=C(C=C1O)O)C2COC3=C(C2=O)C(=C4C=CC(OC4=C3)(C)C)O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 44.97%
    Phenolic 40.34%
    Sweet 35.61%
    Woody 29.83%
    Odorless 25.64%
    Fruity 24.26%
    Balsamic 24.05%
    Herbal 22.49%
    Smoky 22.23%
    Dry 21.78%

     

    Flavor
    Bitter 91.14%
    Cedarleaf 20.13%
    Lovage 19.71%
    Parsley 19.51%
    Bland 19.01%
    Ripe apricot 18.32%
    Red fruit 18.1%
    Basil 18.05%
    Sweet-like 17.83%
    Heather 17.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.4

    pKa est.
    9.57 (weak base)

    Molecular weight
    422.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1583°C

    Flash point

    • 255.2 ˚C est.

  • Synonyms

    • CAJANONE
    • MHB9Z7D6GS
    • 2H,6H-Benzo(1,2-b:5,4-b')dipyran-6-one, 7-(2,4-dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-
    • RefChem:31047
    • 63006-48-4
    • UNII-MHB9Z7D6GS
    • NSC294409
    • 7-(2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl)-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo(1,2-b:5,4-b')dipyran-6-one
    • 7-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5-hydroxy-2,2-dimethyl-7,8-dihydropyrano[3,2-g]chromen-6-one
    • CHEMBL1968439
    • SCHEMBL29934908
    • CHEBI:175382
    • DTXSID301104133
    • LMPK12050495
    • NSC-294409
    • NCI60_002437
    • DB-296707
    • 7-(2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl)-5-hydroxy-2,2-dimethyl-7,8-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
    • 7-[2,4-Dihydroxy-5-(3-methyl-2-buten-1-yl)phenyl]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-ba(2)]dipyran-6-one
    • 7-[2,4-Dihydroxy-5-(3-methyl-2-butenyl)phenyl ]-7,8-dihydro-5-hydroxy-2,2-dimethyl-2h,6h-benzo[1,2-b:5,4-b']dipyran-6-one
    • 63006-48-4

  • Applications

    Cajanone (CAS 63006-48-4) is viewed as an organic synthesis intermediate and may be assessed for use in the development of target compounds; it may also be explored as a potential ingredient in fragrance and cosmetic applications. Owing to its natural product origin, it can serve as a building block for polymer systems or coatings and inks in the plastics and coatings industries, and may be studied as a foundation for pharmaceutical or agricultural research in a development context. Applications are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.37
    methanol 19.54
    isopropanol 12.59
    water 0.01
    ethyl acetate 35.34
    n-propanol 18.87
    acetone 71.44
    n-butanol 13.63
    acetonitrile 21.36
    DMF 131.38
    toluene 5.75
    isobutanol 12.3
    1,4-dioxane 57.69
    methyl acetate 43.55
    THF 218.59
    2-butanone 59.21
    n-pentanol 10.84
    sec-butanol 10.72
    n-hexane 0.2
    ethylene glycol 5.16
    NMP 116.44
    cyclohexane 0.44
    DMSO 232.66
    n-butyl acetate 19.41
    n-octanol 6.19
    chloroform 100.71
    n-propyl acetate 22.68
    acetic acid 66.8
    dichloromethane 60.91
    cyclohexanone 68.6
    propylene glycol 10.14
    isopropyl acetate 21.25
    DMAc 209.86
    2-ethoxyethanol 38.86
    isopentanol 11.51
    n-heptane 0.22
    ethyl formate 25.51
    1,2-dichloroethane 36.75
    n-hexanol 7.78
    2-methoxyethanol 71.65
    isobutyl acetate 16.45
    tetrachloromethane 4.89
    n-pentyl acetate 15.96
    transcutol 87.5
    n-heptanol 6.8
    ethylbenzene 2.73
    MIBK 20.19
    2-propoxyethanol 57.17
    tert-butanol 14.08
    MTBE 9.21
    2-butoxyethanol 30.69
    propionic acid 28.66
    o-xylene 3.27
    formic acid 22.38
    diethyl ether 11.39
    m-xylene 3.41
    p-xylene 4.32
    chlorobenzene 11.33
    dimethyl carbonate 40.5
    n-octane 0.15
    formamide 34.63
    cyclopentanone 120.09
    2-pentanone 36.66
    anisole 13.96
    cyclopentyl methyl ether 26.24
    gamma-butyrolactone 131.08
    1-methoxy-2-propanol 58.64
    pyridine 46.39
    3-pentanone 30.56
    furfural 65.53
    n-dodecane 0.23
    diethylene glycol 41.44
    diisopropyl ether 2.56
    tert-amyl alcohol 10.74
    acetylacetone 55.94
    n-hexadecane 0.28
    acetophenone 21.41
    methyl propionate 46.56
    isopentyl acetate 18.98
    trichloroethylene 105.59
    n-nonanol 6.88
    cyclohexanol 11.85
    benzyl alcohol 17.13
    2-ethylhexanol 5.31
    isooctanol 6.13
    dipropyl ether 8.14
    1,2-dichlorobenzene 11.0
    ethyl lactate 20.13
    propylene carbonate 42.56
    n-methylformamide 51.92
    2-pentanol 6.71
    n-pentane 0.21
    1-propoxy-2-propanol 34.14
    1-methoxy-2-propyl acetate 38.19
    2-(2-methoxypropoxy) propanol 32.73
    mesitylene 1.85
    ε-caprolactone 55.18
    p-cymene 2.48
    epichlorohydrin 148.7
    1,1,1-trichloroethane 28.48
    2-aminoethanol 12.68
    morpholine-4-carbaldehyde 105.04
    sulfolane 165.62
    2,2,4-trimethylpentane 0.2
    2-methyltetrahydrofuran 47.0
    n-hexyl acetate 19.25
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 41.0
    sec-butyl acetate 14.49
    tert-butyl acetate 20.11
    decalin 0.34
    glycerin 22.55
    diglyme 72.59
    acrylic acid 29.92
    isopropyl myristate 8.12
    n-butyric acid 38.65
    acetyl acetate 27.93
    di(2-ethylhexyl) phthalate 11.8
    ethyl propionate 22.78
    nitromethane 139.68
    1,2-diethoxyethane 23.77
    benzonitrile 17.23
    trioctyl phosphate 8.83
    1-bromopropane 12.13
    gamma-valerolactone 152.46
    n-decanol 4.99
    triethyl phosphate 12.88
    4-methyl-2-pentanol 5.06
    propionitrile 24.0
    vinylene carbonate 43.45
    1,1,2-trichlorotrifluoroethane 100.09
    DMS 26.38
    cumene 2.05
    2-octanol 4.21
    2-hexanone 25.08
    octyl acetate 11.53
    limonene 3.31
    1,2-dimethoxyethane 70.46
    ethyl orthosilicate 11.1
    tributyl phosphate 10.63
    diacetone alcohol 35.6
    N,N-dimethylaniline 10.43
    acrylonitrile 34.13
    aniline 14.57
    1,3-propanediol 22.62
    bromobenzene 9.69
    dibromomethane 28.34
    1,1,2,2-tetrachloroethane 81.41
    2-methyl-cyclohexyl acetate 16.85
    tetrabutyl urea 16.33
    diisobutyl methanol 3.69
    2-phenylethanol 16.33
    styrene 3.49
    dioctyl adipate 15.92
    dimethyl sulfate 65.62
    ethyl butyrate 15.69
    methyl lactate 36.89
    butyl lactate 19.15
    diethyl carbonate 13.23
    propanediol butyl ether 23.76
    triethyl orthoformate 14.98
    p-tert-butyltoluene 2.26
    methyl 4-tert-butylbenzoate 21.58
    morpholine 78.41
    tert-butylamine 4.29
    n-dodecanol 3.53
    dimethoxymethane 88.17
    ethylene carbonate 37.21
    cyrene 38.28
    2-ethoxyethyl acetate 28.88
    2-ethylhexyl acetate 14.2
    1,2,4-trichlorobenzene 19.55
    4-methylpyridine 34.85
    dibutyl ether 6.55
    2,6-dimethyl-4-heptanol 3.69
    DEF 46.11
    dimethyl isosorbide 58.71
    tetrachloroethylene 37.41
    eugenol 22.29
    triacetin 28.48
    span 80 22.36
    1,4-butanediol 8.83
    1,1-dichloroethane 31.99
    2-methyl-1-pentanol 9.02
    methyl formate 45.87
    2-methyl-1-butanol 11.31
    n-decane 0.37
    butyronitrile 17.53
    3,7-dimethyl-1-octanol 6.33
    1-chlorooctane 2.61
    1-chlorotetradecane 1.14
    n-nonane 0.27
    undecane 0.29
    tert-butylcyclohexane 0.28
    cyclooctane 0.16
    cyclopentanol 21.35
    tetrahydropyran 35.72
    tert-amyl methyl ether 8.14
    2,5,8-trioxanonane 53.32
    1-hexene 1.3
    2-isopropoxyethanol 26.39
    2,2,2-trifluoroethanol 19.64
    methyl butyrate 29.33

    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