Castacrenin A

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  • Identifiers

    CAS number
    173429-79-3

    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(O7)C(CO)O)O)OC6=O)O)O)OC2=O

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  • Odor profile

    Fragrance
    Odorless 80.48%
    Burnt 23.93%
    Phenolic 23.83%
    Savory 16.94%
    Milky 15.45%
    Bitter 14.56%
    Balsamic 13.82%
    Smoky 13.13%
    Dry 12.46%
    Vanilla 12.44%

     

    Flavor
    Bitter 88.74%
    Odorless 38.71%
    Bland 31.26%
    Sweet-like 24.1%
    Very mild 19.25%
    Cedarleaf 19.13%
    Nitrile 18.43%
    Parsley 18.35%
    Lovage 18.27%
    Rotten 18.07%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    5.43 (weak acid)

    Molecular weight
    614.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    4827°C

    Melting point expt.

    • 234 - 238 °C

    Flash point

    • 436.11 ˚C est.

  • Synonyms

    • Castacrenin A
    • 173429-79-3
    • 5-(2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrofuro(3,2-c)isochromen-6-yl)-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo(6.6.2.04,16.011,15)hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • 5-[2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-6-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • RefChem:123943
    • SCHEMBL25937967
    • CHEBI:168267
    • DTXSID101317554
    • 1-[2-(1,2-Dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-3,3a,5,9b-tetrahydro-2H-furo[3,2-c][2]benzopyran-6-yl]-2,3,7,8-tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione
    • 5-[2-(1,2-dihydroxyethyl)-3,7,8,9-tetrahydroxy-5-oxo-2,3,3a,9b-tetrahydrouro[3,2-c]isochromen-6-yl]-6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaene-3,10-dione
    • 173429-79-3

  • Applications

    Castacrenin A (CAS 173429-79-3) may serve as an intermediate or building block in organic synthesis, with potential relevance to pharmaceutical, agrochemical, and other specialty chemical development. Due to its natural origin or complex structure, it may be evaluated for fragrance and odor-related applications in perfumery, and may be explored in cosmetics and personal care as a fragrance ingredient or functional additive, subject to formulation limits and local regulations. In materials science, Castacrenin A may act as a precursor or modifier for polymers, coatings, and inks, or be investigated as a component in industrial manufacturing processes, with applications governed by applicable regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18.69
    methanol 17.86
    isopropanol 12.14
    water 2.0
    ethyl acetate 6.85
    n-propanol 11.64
    acetone 18.69
    n-butanol 4.68
    acetonitrile 5.07
    DMF 162.35
    toluene 0.69
    isobutanol 3.83
    1,4-dioxane 27.81
    methyl acetate 15.28
    THF 49.77
    2-butanone 14.69
    n-pentanol 2.61
    sec-butanol 7.13
    n-hexane 0.05
    ethylene glycol 57.8
    NMP 136.51
    cyclohexane 0.14
    DMSO 139.05
    n-butyl acetate 3.29
    n-octanol 3.16
    chloroform 0.71
    n-propyl acetate 3.62
    acetic acid 84.29
    dichloromethane 1.05
    cyclohexanone 11.01
    propylene glycol 45.77
    isopropyl acetate 3.47
    DMAc 137.64
    2-ethoxyethanol 42.94
    isopentanol 1.92
    n-heptane 0.14
    ethyl formate 9.77
    1,2-dichloroethane 1.31
    n-hexanol 1.82
    2-methoxyethanol 110.57
    isobutyl acetate 0.89
    tetrachloromethane 0.17
    n-pentyl acetate 4.32
    transcutol 37.48
    n-heptanol 3.05
    ethylbenzene 0.2
    MIBK 1.52
    2-propoxyethanol 28.62
    tert-butanol 6.34
    MTBE 2.18
    2-butoxyethanol 18.47
    propionic acid 26.72
    o-xylene 0.42
    formic acid 113.87
    diethyl ether 3.96
    m-xylene 0.29
    p-xylene 0.22
    chlorobenzene 0.26
    dimethyl carbonate 17.88
    n-octane 0.13
    formamide 127.7
    cyclopentanone 28.71
    2-pentanone 5.7
    anisole 1.24
    cyclopentyl methyl ether 6.66
    gamma-butyrolactone 56.39
    1-methoxy-2-propanol 62.08
    pyridine 13.65
    3-pentanone 4.24
    furfural 31.14
    n-dodecane 0.09
    diethylene glycol 50.7
    diisopropyl ether 0.55
    tert-amyl alcohol 4.2
    acetylacetone 11.19
    n-hexadecane 0.1
    acetophenone 2.16
    methyl propionate 12.98
    isopentyl acetate 1.65
    trichloroethylene 2.08
    n-nonanol 3.07
    cyclohexanol 3.99
    benzyl alcohol 3.07
    2-ethylhexanol 0.72
    isooctanol 1.55
    dipropyl ether 2.56
    1,2-dichlorobenzene 0.18
    ethyl lactate 7.81
    propylene carbonate 12.36
    n-methylformamide 68.47
    2-pentanol 2.61
    n-pentane 0.1
    1-propoxy-2-propanol 17.95
    1-methoxy-2-propyl acetate 9.74
    2-(2-methoxypropoxy) propanol 11.41
    mesitylene 0.14
    ε-caprolactone 16.01
    p-cymene 0.22
    epichlorohydrin 22.11
    1,1,1-trichloroethane 0.32
    2-aminoethanol 46.19
    morpholine-4-carbaldehyde 135.52
    sulfolane 70.98
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 12.39
    n-hexyl acetate 4.22
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 20.97
    sec-butyl acetate 1.41
    tert-butyl acetate 2.76
    decalin 0.03
    glycerin 119.44
    diglyme 32.28
    acrylic acid 38.91
    isopropyl myristate 1.38
    n-butyric acid 12.36
    acetyl acetate 4.21
    di(2-ethylhexyl) phthalate 1.46
    ethyl propionate 3.2
    nitromethane 98.68
    1,2-diethoxyethane 6.43
    benzonitrile 1.36
    trioctyl phosphate 1.77
    1-bromopropane 0.53
    gamma-valerolactone 87.71
    n-decanol 2.1
    triethyl phosphate 1.56
    4-methyl-2-pentanol 0.73
    propionitrile 3.4
    vinylene carbonate 11.51
    1,1,2-trichlorotrifluoroethane 40.68
    DMS 5.99
    cumene 0.1
    2-octanol 2.09
    2-hexanone 2.5
    octyl acetate 2.94
    limonene 0.35
    1,2-dimethoxyethane 31.42
    ethyl orthosilicate 1.28
    tributyl phosphate 1.4
    diacetone alcohol 11.61
    N,N-dimethylaniline 1.05
    acrylonitrile 7.1
    aniline 3.47
    1,3-propanediol 43.15
    bromobenzene 0.14
    dibromomethane 0.43
    1,1,2,2-tetrachloroethane 1.84
    2-methyl-cyclohexyl acetate 1.37
    tetrabutyl urea 3.56
    diisobutyl methanol 0.42
    2-phenylethanol 2.32
    styrene 0.24
    dioctyl adipate 2.69
    dimethyl sulfate 33.06
    ethyl butyrate 2.42
    methyl lactate 32.52
    butyl lactate 7.25
    diethyl carbonate 1.7
    propanediol butyl ether 22.6
    triethyl orthoformate 2.81
    p-tert-butyltoluene 0.22
    methyl 4-tert-butylbenzoate 4.07
    morpholine 49.46
    tert-butylamine 1.51
    n-dodecanol 1.42
    dimethoxymethane 48.11
    ethylene carbonate 8.59
    cyrene 17.09
    2-ethoxyethyl acetate 10.23
    2-ethylhexyl acetate 1.21
    1,2,4-trichlorobenzene 0.48
    4-methylpyridine 5.97
    dibutyl ether 1.67
    2,6-dimethyl-4-heptanol 0.42
    DEF 17.06
    dimethyl isosorbide 13.61
    tetrachloroethylene 1.44
    eugenol 5.27
    triacetin 7.38
    span 80 12.11
    1,4-butanediol 13.96
    1,1-dichloroethane 0.65
    2-methyl-1-pentanol 1.05
    methyl formate 50.91
    2-methyl-1-butanol 2.39
    n-decane 0.18
    butyronitrile 1.94
    3,7-dimethyl-1-octanol 0.95
    1-chlorooctane 0.52
    1-chlorotetradecane 0.22
    n-nonane 0.17
    undecane 0.12
    tert-butylcyclohexane 0.02
    cyclooctane 0.06
    cyclopentanol 10.62
    tetrahydropyran 9.49
    tert-amyl methyl ether 1.93
    2,5,8-trioxanonane 21.72
    1-hexene 0.2
    2-isopropoxyethanol 15.54
    2,2,2-trifluoroethanol 43.42
    methyl butyrate 4.1

    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