Castacrenin B

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  • Identifiers

    CAS number
    173429-80-6

    Molecular formula
    C27H18O17

    SMILES
    C1=C2C3=C(C(=C1O)O)OC(=O)C4=C3C(=C(C(=C4C5=C6C(=C(C(=C5O)O)O)C7C(C(C(C(O7)CO)O)O)OC6=O)O)O)OC2=O

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  • Odor profile

    Fragrance
    Odorless 79.36%
    Phenolic 26.53%
    Burnt 25.82%
    Savory 17.01%
    Milky 15.29%
    Bitter 14.75%
    Smoky 14.39%
    Balsamic 14.22%
    Caramellic 13.18%
    Vanilla 13.04%

     

    Flavor
    Bitter 89.27%
    Odorless 35.58%
    Bland 29.26%
    Sweet-like 23.76%
    Cedarleaf 19.37%
    Nitrile 18.68%
    Parsley 18.66%
    Lovage 18.58%
    Very mild 18.46%
    Rotten 18.37%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    5.38 (weak acid)

    Molecular weight
    614.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    4884°C

    Flash point

    • 419.58 ˚C est.

  • Synonyms

    • Castacrenin B
    • 173429-80-6
    • 6,7,13,14-tetrahydroxy-5-(3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano(3,2-c)isochromen-7-yl)-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • 6,7,13,14-tetrahydroxy-5-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]isochromen-7-yl]-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • RefChem:123944
    • DTXSID501317732
    • 2,3,7,8-Tetrahydroxy-1-[3,4,8,9,10-pentahydroxy-2-(hydroxymethyl)-6-oxo-2,3,4,4a,6,10b-hexahydropyrano[3,2-c][2]benzopyran-7-yl][1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
    • 173429-80-6

  • Applications

    Castacrenin B, CAS 173429-80-6, is a natural product typically regarded as an organic synthesis intermediate with potential practical applications across several industries. In perfumery/fragrance, it may serve as an odorant or fragrance component; in cosmetics/personal care, it could be evaluated as a fragrance ingredient or formulation additive for skin and hair care products; in industrial manufacturing, it is often used as a starting material or intermediate for multi-step syntheses; in coatings/inks, it can act as a specialty intermediate or additive; and in pharmaceutical research, it may be considered as a scaffold for exploring new derivatives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.51
    methanol 12.74
    isopropanol 8.51
    water 1.29
    ethyl acetate 3.9
    n-propanol 8.7
    acetone 10.01
    n-butanol 3.17
    acetonitrile 2.69
    DMF 105.29
    toluene 0.53
    isobutanol 2.7
    1,4-dioxane 19.58
    methyl acetate 8.89
    THF 34.0
    2-butanone 8.7
    n-pentanol 1.71
    sec-butanol 5.14
    n-hexane 0.04
    ethylene glycol 46.11
    NMP 94.18
    cyclohexane 0.1
    DMSO 90.47
    n-butyl acetate 1.94
    n-octanol 2.04
    chloroform 0.37
    n-propyl acetate 2.06
    acetic acid 51.7
    dichloromethane 0.58
    cyclohexanone 6.18
    propylene glycol 37.81
    isopropyl acetate 2.0
    DMAc 90.42
    2-ethoxyethanol 31.17
    isopentanol 1.24
    n-heptane 0.11
    ethyl formate 5.36
    1,2-dichloroethane 0.77
    n-hexanol 1.17
    2-methoxyethanol 84.25
    isobutyl acetate 0.49
    tetrachloromethane 0.1
    n-pentyl acetate 2.7
    transcutol 28.38
    n-heptanol 2.07
    ethylbenzene 0.15
    MIBK 0.86
    2-propoxyethanol 20.58
    tert-butanol 4.25
    MTBE 1.42
    2-butoxyethanol 13.11
    propionic acid 17.25
    o-xylene 0.33
    formic acid 77.84
    diethyl ether 2.77
    m-xylene 0.22
    p-xylene 0.15
    chlorobenzene 0.16
    dimethyl carbonate 11.61
    n-octane 0.09
    formamide 86.41
    cyclopentanone 16.78
    2-pentanone 3.33
    anisole 0.87
    cyclopentyl methyl ether 4.8
    gamma-butyrolactone 33.04
    1-methoxy-2-propanol 47.3
    pyridine 9.6
    3-pentanone 2.73
    furfural 18.61
    n-dodecane 0.06
    diethylene glycol 37.5
    diisopropyl ether 0.37
    tert-amyl alcohol 2.86
    acetylacetone 6.21
    n-hexadecane 0.07
    acetophenone 1.37
    methyl propionate 8.37
    isopentyl acetate 0.96
    trichloroethylene 1.12
    n-nonanol 2.04
    cyclohexanol 2.75
    benzyl alcohol 2.12
    2-ethylhexanol 0.48
    isooctanol 1.05
    dipropyl ether 1.92
    1,2-dichlorobenzene 0.11
    ethyl lactate 5.08
    propylene carbonate 6.63
    n-methylformamide 44.95
    2-pentanol 1.83
    n-pentane 0.08
    1-propoxy-2-propanol 13.36
    1-methoxy-2-propyl acetate 6.57
    2-(2-methoxypropoxy) propanol 8.07
    mesitylene 0.11
    ε-caprolactone 9.22
    p-cymene 0.16
    epichlorohydrin 13.64
    1,1,1-trichloroethane 0.16
    2-aminoethanol 36.58
    morpholine-4-carbaldehyde 91.94
    sulfolane 44.23
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 8.24
    n-hexyl acetate 2.61
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 14.66
    sec-butyl acetate 0.81
    tert-butyl acetate 1.65
    decalin 0.02
    glycerin 97.31
    diglyme 23.0
    acrylic acid 25.64
    isopropyl myristate 0.87
    n-butyric acid 7.39
    acetyl acetate 2.26
    di(2-ethylhexyl) phthalate 0.93
    ethyl propionate 1.94
    nitromethane 53.11
    1,2-diethoxyethane 4.62
    benzonitrile 0.78
    trioctyl phosphate 1.09
    1-bromopropane 0.33
    gamma-valerolactone 54.23
    n-decanol 1.39
    triethyl phosphate 1.01
    4-methyl-2-pentanol 0.5
    propionitrile 1.98
    vinylene carbonate 6.47
    1,1,2-trichlorotrifluoroethane 27.28
    DMS 3.73
    cumene 0.08
    2-octanol 1.37
    2-hexanone 1.44
    octyl acetate 1.88
    limonene 0.25
    1,2-dimethoxyethane 21.4
    ethyl orthosilicate 0.84
    tributyl phosphate 0.83
    diacetone alcohol 7.44
    N,N-dimethylaniline 0.78
    acrylonitrile 4.26
    aniline 2.57
    1,3-propanediol 32.48
    bromobenzene 0.09
    dibromomethane 0.25
    1,1,2,2-tetrachloroethane 1.12
    2-methyl-cyclohexyl acetate 0.81
    tetrabutyl urea 2.24
    diisobutyl methanol 0.28
    2-phenylethanol 1.51
    styrene 0.17
    dioctyl adipate 1.69
    dimethyl sulfate 20.35
    ethyl butyrate 1.51
    methyl lactate 22.58
    butyl lactate 4.79
    diethyl carbonate 1.07
    propanediol butyl ether 16.03
    triethyl orthoformate 1.88
    p-tert-butyltoluene 0.17
    methyl 4-tert-butylbenzoate 2.85
    morpholine 36.16
    tert-butylamine 1.04
    n-dodecanol 0.94
    dimethoxymethane 34.7
    ethylene carbonate 4.95
    cyrene 11.12
    2-ethoxyethyl acetate 6.59
    2-ethylhexyl acetate 0.73
    1,2,4-trichlorobenzene 0.29
    4-methylpyridine 3.97
    dibutyl ether 1.14
    2,6-dimethyl-4-heptanol 0.28
    DEF 10.88
    dimethyl isosorbide 9.27
    tetrachloroethylene 0.89
    eugenol 3.54
    triacetin 4.85
    span 80 8.23
    1,4-butanediol 9.79
    1,1-dichloroethane 0.34
    2-methyl-1-pentanol 0.66
    methyl formate 30.96
    2-methyl-1-butanol 1.6
    n-decane 0.12
    butyronitrile 1.1
    3,7-dimethyl-1-octanol 0.6
    1-chlorooctane 0.34
    1-chlorotetradecane 0.14
    n-nonane 0.11
    undecane 0.08
    tert-butylcyclohexane 0.01
    cyclooctane 0.05
    cyclopentanol 7.82
    tetrahydropyran 6.53
    tert-amyl methyl ether 1.33
    2,5,8-trioxanonane 15.41
    1-hexene 0.14
    2-isopropoxyethanol 10.89
    2,2,2-trifluoroethanol 24.47
    methyl butyrate 2.42

    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