Castacrenin F

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  • Identifiers

    CAS number
    200435-36-5

    Molecular formula
    C55H30O33

    SMILES
    C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8=C(C(=C9C2=C8C(=O)OC3=C2C(=CC(=C3O)O)C(=O)O9)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 74.89%
    Phenolic 35.57%
    Burnt 28.98%
    Smoky 16.04%
    Balsamic 15.83%
    Savory 14.85%
    Spicy 14.68%
    Dry 13.68%
    Medicinal 13.42%
    Bitter 13.16%

     

    Flavor
    Bitter 93.17%
    Odorless 30.0%
    Bland 26.47%
    Sweet-like 22.12%
    Cedarleaf 19.34%
    Lovage 18.77%
    Nitrile 18.6%
    Parsley 18.59%
    Rotten 18.44%
    Eugenol 18.26%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    0.57 (strong acid)

    Molecular weight
    1218.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3677°C

    Flash point

    • 352.6 ˚C est.

  • Synonyms

    • Castacrenin F
    • 200435-36-5
    • RefChem:123948
    • DTXSID601317680
    • 7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-(2,3,7,8-tetrahydroxy-5,10-dioxo-5,10-dihydro[1]benzopyrano[5,4,3-cde][1]benzopyran-1-yl)-3,18,21,41,43-pentaoxanonacyclo[27.13.3.1~38,42~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,45~.0~34,39~]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34,36,38-pentadecaene-4,17,22,40,44-pentone
    • 200435-36-5

  • Applications

    Castacrenin F (CAS 200435-36-5) is a chemical compound commonly regarded as an intermediate or building block in organic synthesis, with potential applications across multiple industries. In the fragrance and cosmetics sectors, it may be evaluated as a fragrance precursor; in pharmaceuticals, it is often explored as a synthetic lead or scaffold for natural-product–derived analogs; in polymers and coatings, it can serve as a precursor for specialty polymers or as a functional additive in formulation studies; in cleaning and household products, it could be investigated as a processing intermediate or an aroma-related component; in research and development, it serves as a starting material for derivatization and method development. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.1
    methanol 2.57
    isopropanol 1.42
    water 0.29
    ethyl acetate 0.87
    n-propanol 1.56
    acetone 1.33
    n-butanol 0.67
    acetonitrile 0.45
    DMF 37.88
    toluene 0.23
    isobutanol 0.57
    1,4-dioxane 5.92
    methyl acetate 1.94
    THF 11.14
    2-butanone 1.6
    n-pentanol 0.38
    sec-butanol 1.0
    n-hexane 0.01
    ethylene glycol 9.58
    NMP 37.3
    cyclohexane 0.03
    DMSO 19.89
    n-butyl acetate 0.53
    n-octanol 0.65
    chloroform 0.24
    n-propyl acetate 0.5
    acetic acid 6.78
    dichloromethane 0.3
    cyclohexanone 1.29
    propylene glycol 8.44
    isopropyl acetate 0.56
    DMAc 31.91
    2-ethoxyethanol 8.41
    isopentanol 0.3
    n-heptane 0.04
    ethyl formate 0.94
    1,2-dichloroethane 0.27
    n-hexanol 0.29
    2-methoxyethanol 22.99
    isobutyl acetate 0.15
    tetrachloromethane 0.05
    n-pentyl acetate 0.92
    transcutol 11.94
    n-heptanol 0.65
    ethylbenzene 0.07
    MIBK 0.25
    2-propoxyethanol 6.98
    tert-butanol 0.91
    MTBE 0.5
    2-butoxyethanol 5.25
    propionic acid 3.46
    o-xylene 0.17
    formic acid 14.51
    diethyl ether 0.72
    m-xylene 0.12
    p-xylene 0.07
    chlorobenzene 0.06
    dimethyl carbonate 4.42
    n-octane 0.03
    formamide 16.74
    cyclopentanone 4.58
    2-pentanone 0.77
    anisole 0.41
    cyclopentyl methyl ether 1.91
    gamma-butyrolactone 9.41
    1-methoxy-2-propanol 15.07
    pyridine 2.82
    3-pentanone 0.73
    furfural 6.44
    n-dodecane 0.02
    diethylene glycol 11.52
    diisopropyl ether 0.12
    tert-amyl alcohol 0.78
    acetylacetone 1.53
    n-hexadecane 0.02
    acetophenone 0.57
    methyl propionate 2.43
    isopentyl acetate 0.29
    trichloroethylene 0.56
    n-nonanol 0.68
    cyclohexanol 0.68
    benzyl alcohol 0.78
    2-ethylhexanol 0.15
    isooctanol 0.35
    dipropyl ether 0.71
    1,2-dichlorobenzene 0.05
    ethyl lactate 1.84
    propylene carbonate 2.0
    n-methylformamide 11.32
    2-pentanol 0.43
    n-pentane 0.02
    1-propoxy-2-propanol 5.34
    1-methoxy-2-propyl acetate 2.45
    2-(2-methoxypropoxy) propanol 3.55
    mesitylene 0.06
    ε-caprolactone 2.31
    p-cymene 0.07
    epichlorohydrin 4.27
    1,1,1-trichloroethane 0.07
    2-aminoethanol 8.1
    morpholine-4-carbaldehyde 39.0
    sulfolane 15.38
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.47
    n-hexyl acetate 0.84
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.72
    sec-butyl acetate 0.26
    tert-butyl acetate 0.55
    decalin 0.01
    glycerin 29.43
    diglyme 10.9
    acrylic acid 6.66
    isopropyl myristate 0.27
    n-butyric acid 1.55
    acetyl acetate 0.53
    di(2-ethylhexyl) phthalate 0.37
    ethyl propionate 0.59
    nitromethane 8.74
    1,2-diethoxyethane 1.88
    benzonitrile 0.25
    trioctyl phosphate 0.34
    1-bromopropane 0.12
    gamma-valerolactone 16.63
    n-decanol 0.43
    triethyl phosphate 0.42
    4-methyl-2-pentanol 0.16
    propionitrile 0.44
    vinylene carbonate 2.03
    1,1,2-trichlorotrifluoroethane 11.12
    DMS 1.61
    cumene 0.04
    2-octanol 0.44
    2-hexanone 0.34
    octyl acetate 0.55
    limonene 0.1
    1,2-dimethoxyethane 6.78
    ethyl orthosilicate 0.38
    tributyl phosphate 0.26
    diacetone alcohol 2.08
    N,N-dimethylaniline 0.5
    acrylonitrile 1.1
    aniline 0.89
    1,3-propanediol 6.82
    bromobenzene 0.04
    dibromomethane 0.12
    1,1,2,2-tetrachloroethane 0.59
    2-methyl-cyclohexyl acetate 0.27
    tetrabutyl urea 0.79
    diisobutyl methanol 0.11
    2-phenylethanol 0.54
    styrene 0.08
    dioctyl adipate 0.56
    dimethyl sulfate 9.86
    ethyl butyrate 0.48
    methyl lactate 8.57
    butyl lactate 2.02
    diethyl carbonate 0.37
    propanediol butyl ether 6.96
    triethyl orthoformate 0.85
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 1.55
    morpholine 10.69
    tert-butylamine 0.28
    n-dodecanol 0.28
    dimethoxymethane 13.41
    ethylene carbonate 1.34
    cyrene 4.58
    2-ethoxyethyl acetate 2.43
    2-ethylhexyl acetate 0.23
    1,2,4-trichlorobenzene 0.14
    4-methylpyridine 1.32
    dibutyl ether 0.43
    2,6-dimethyl-4-heptanol 0.11
    DEF 3.47
    dimethyl isosorbide 4.38
    tetrachloroethylene 0.42
    eugenol 1.77
    triacetin 2.13
    span 80 3.56
    1,4-butanediol 2.16
    1,1-dichloroethane 0.12
    2-methyl-1-pentanol 0.18
    methyl formate 6.94
    2-methyl-1-butanol 0.4
    n-decane 0.04
    butyronitrile 0.24
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.12
    1-chlorotetradecane 0.05
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.02
    cyclopentanol 1.71
    tetrahydropyran 1.67
    tert-amyl methyl ether 0.55
    2,5,8-trioxanonane 6.93
    1-hexene 0.05
    2-isopropoxyethanol 3.28
    2,2,2-trifluoroethanol 4.82
    methyl butyrate 0.7

    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