Castacrenin G

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  • Identifiers

    CAS number
    200435-38-7

    Molecular formula
    C54H28O32

    SMILES
    C1C2C(C3C4C5C6=C(C(=C7C8=C6C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)OC55C(C(=C(C5=O)O)C5=C(C(=C(C(=C5C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)C(=O)O4)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 77.28%
    Phenolic 30.52%
    Burnt 27.31%
    Savory 15.42%
    Balsamic 15.3%
    Spicy 14.41%
    Bitter 14.27%
    Smoky 13.82%
    Milky 13.46%
    Dry 13.19%

     

    Flavor
    Bitter 93.93%
    Odorless 28.62%
    Bland 26.32%
    Sweet-like 21.61%
    Cedarleaf 19.14%
    Lovage 18.74%
    Nitrile 18.42%
    Parsley 18.34%
    Rotten 17.88%
    Fenugreek 17.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    -0.82 (strong acid)

    Molecular weight
    1188.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    3963°C

    Flash point

    • 286.2 ˚C est.

  • Synonyms

    • Castacrenin G
    • 200435-38-7
    • RefChem:123949
    • DTXSID101317728
    • 7,8,9,12,13,14,25,26,27,30,31,32,35,40,46,47-Hexadecahydroxy-3,18,21,38,49,55,58,62-octaoxatetradecacyclo[27.25.3.3~34,54~.2~41,44~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,57~.0~37,53~.0~37,60~.0~39,52~.0~42,51~.0~43,48~]dohexaconta-5,7,9,11,13,15,23,25,27,29(57),30,32,34,39,41,43,45,47,51-nonadecaene-4,17,22,36,50,56,59,61-octone
    • 200435-38-7

  • Applications

    Castacrenin G (CAS 200435-38-7) is a specialty organic compound primarily considered as an intermediate in organic synthesis and is being evaluated for potential use as a processing solvent or formulation additive in niche chemical applications. In industrial manufacturing, it may serve as a precursor or building block for more complex molecules; in the polymers/plastics sector, it is assessed as a reactive intermediate or processing aid for plastic formulations; in coatings and inks, it can function as a solvent component or as a modifier to tune coating properties; in electronics and advanced materials, it is studied for high-precision formulation applications. Additionally, Castacrenin G may be investigated for cleaning formulations as a solvent or carrier in certain processes. All applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.72
    methanol 2.59
    isopropanol 1.12
    water 0.18
    ethyl acetate 1.02
    n-propanol 1.31
    acetone 1.8
    n-butanol 0.61
    acetonitrile 0.61
    DMF 48.84
    toluene 0.26
    isobutanol 0.52
    1,4-dioxane 6.97
    methyl acetate 2.5
    THF 12.72
    2-butanone 2.01
    n-pentanol 0.38
    sec-butanol 0.81
    n-hexane 0.01
    ethylene glycol 8.44
    NMP 44.16
    cyclohexane 0.02
    DMSO 23.43
    n-butyl acetate 0.65
    n-octanol 0.65
    chloroform 0.43
    n-propyl acetate 0.71
    acetic acid 7.89
    dichloromethane 0.49
    cyclohexanone 1.77
    propylene glycol 7.0
    isopropyl acetate 0.65
    DMAc 39.17
    2-ethoxyethanol 8.44
    isopentanol 0.29
    n-heptane 0.03
    ethyl formate 1.21
    1,2-dichloroethane 0.37
    n-hexanol 0.27
    2-methoxyethanol 22.4
    isobutyl acetate 0.23
    tetrachloromethane 0.06
    n-pentyl acetate 1.08
    transcutol 11.77
    n-heptanol 0.57
    ethylbenzene 0.09
    MIBK 0.31
    2-propoxyethanol 7.34
    tert-butanol 0.74
    MTBE 0.47
    2-butoxyethanol 5.28
    propionic acid 3.69
    o-xylene 0.18
    formic acid 16.52
    diethyl ether 0.65
    m-xylene 0.14
    p-xylene 0.09
    chlorobenzene 0.09
    dimethyl carbonate 5.21
    n-octane 0.02
    formamide 17.78
    cyclopentanone 6.36
    2-pentanone 0.92
    anisole 0.58
    cyclopentyl methyl ether 2.0
    gamma-butyrolactone 12.84
    1-methoxy-2-propanol 13.89
    pyridine 3.64
    3-pentanone 0.88
    furfural 9.66
    n-dodecane 0.02
    diethylene glycol 11.65
    diisopropyl ether 0.11
    tert-amyl alcohol 0.66
    acetylacetone 2.33
    n-hexadecane 0.02
    acetophenone 0.87
    methyl propionate 2.73
    isopentyl acetate 0.35
    trichloroethylene 1.01
    n-nonanol 0.67
    cyclohexanol 0.63
    benzyl alcohol 1.0
    2-ethylhexanol 0.15
    isooctanol 0.33
    dipropyl ether 0.7
    1,2-dichlorobenzene 0.09
    ethyl lactate 2.26
    propylene carbonate 2.74
    n-methylformamide 12.67
    2-pentanol 0.37
    n-pentane 0.02
    1-propoxy-2-propanol 5.15
    1-methoxy-2-propyl acetate 2.92
    2-(2-methoxypropoxy) propanol 4.09
    mesitylene 0.07
    ε-caprolactone 2.98
    p-cymene 0.09
    epichlorohydrin 5.99
    1,1,1-trichloroethane 0.11
    2-aminoethanol 6.56
    morpholine-4-carbaldehyde 46.06
    sulfolane 20.55
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.56
    n-hexyl acetate 1.07
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 6.02
    sec-butyl acetate 0.33
    tert-butyl acetate 0.63
    decalin 0.01
    glycerin 24.98
    diglyme 12.06
    acrylic acid 7.35
    isopropyl myristate 0.33
    n-butyric acid 1.72
    acetyl acetate 0.77
    di(2-ethylhexyl) phthalate 0.49
    ethyl propionate 0.75
    nitromethane 13.44
    1,2-diethoxyethane 1.88
    benzonitrile 0.4
    trioctyl phosphate 0.4
    1-bromopropane 0.13
    gamma-valerolactone 23.36
    n-decanol 0.42
    triethyl phosphate 0.51
    4-methyl-2-pentanol 0.15
    propionitrile 0.56
    vinylene carbonate 3.07
    1,1,2-trichlorotrifluoroethane 14.69
    DMS 2.1
    cumene 0.05
    2-octanol 0.41
    2-hexanone 0.47
    octyl acetate 0.66
    limonene 0.11
    1,2-dimethoxyethane 8.18
    ethyl orthosilicate 0.45
    tributyl phosphate 0.34
    diacetone alcohol 2.28
    N,N-dimethylaniline 0.59
    acrylonitrile 1.64
    aniline 0.94
    1,3-propanediol 5.91
    bromobenzene 0.06
    dibromomethane 0.17
    1,1,2,2-tetrachloroethane 0.94
    2-methyl-cyclohexyl acetate 0.38
    tetrabutyl urea 0.97
    diisobutyl methanol 0.1
    2-phenylethanol 0.67
    styrene 0.1
    dioctyl adipate 0.7
    dimethyl sulfate 12.34
    ethyl butyrate 0.62
    methyl lactate 9.1
    butyl lactate 2.37
    diethyl carbonate 0.5
    propanediol butyl ether 7.28
    triethyl orthoformate 0.99
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 1.79
    morpholine 10.71
    tert-butylamine 0.21
    n-dodecanol 0.26
    dimethoxymethane 14.38
    ethylene carbonate 1.9
    cyrene 6.29
    2-ethoxyethyl acetate 2.99
    2-ethylhexyl acetate 0.29
    1,2,4-trichlorobenzene 0.24
    4-methylpyridine 1.69
    dibutyl ether 0.43
    2,6-dimethyl-4-heptanol 0.1
    DEF 3.89
    dimethyl isosorbide 5.36
    tetrachloroethylene 0.62
    eugenol 2.24
    triacetin 2.79
    span 80 3.99
    1,4-butanediol 2.02
    1,1-dichloroethane 0.18
    2-methyl-1-pentanol 0.18
    methyl formate 9.14
    2-methyl-1-butanol 0.38
    n-decane 0.04
    butyronitrile 0.31
    3,7-dimethyl-1-octanol 0.23
    1-chlorooctane 0.12
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.52
    tetrahydropyran 1.68
    tert-amyl methyl ether 0.51
    2,5,8-trioxanonane 7.58
    1-hexene 0.04
    2-isopropoxyethanol 3.4
    2,2,2-trifluoroethanol 5.51
    methyl butyrate 0.97

    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