Castacrenin E

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  • Identifiers

    CAS number
    200435-29-6

    Molecular formula
    C47H28O29

    SMILES
    C1C2C(C3C4C5C6=C(C(=C(C=C6C(=O)O)O)O)OC57C(C(=C(C7=O)O)C8=C(C(=C(C(=C8C(=O)O3)C9=C(C(=C(C=C9C(=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 79.06%
    Phenolic 31.51%
    Burnt 25.59%
    Balsamic 16.99%
    Savory 15.39%
    Spicy 14.88%
    Smoky 14.35%
    Bitter 14.05%
    Milky 13.73%
    Dry 12.91%

     

    Flavor
    Bitter 90.56%
    Odorless 32.02%
    Bland 28.06%
    Sweet-like 22.62%
    Very mild 19.9%
    Cedarleaf 19.54%
    Lovage 19.27%
    Nitrile 18.9%
    Parsley 18.88%
    Fenugreek 18.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    -0.69 (strong acid)

    Molecular weight
    1056.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3859°C

    Flash point

    • 295.77 ˚C est.

  • Synonyms

    • Castacrenin E
    • 200435-29-6
    • RefChem:123947
    • DTXSID601317692
    • 7,8,9,12,13,14,25,26,27,30,31,32,35,40,41-Pentadecahydroxy-4,17,22,36,48,51-hexaoxo-3,18,21,38,47,50-hexaoxaundecacyclo[27.17.3.3~34,46~.0~2,20~.0~5,10~.0~11,16~.0~23,28~.0~33,49~.0~37,45~.0~37,52~.0~39,44~]dopentaconta-5,7,9,11,13,15,23,25,27,29(49),30,32,34,39,41,43-hexadecaene-43-carboxylic acid
    • 200435-29-6

  • Applications

    Castacrenin E (CAS 200435-29-6) is a natural product evaluated for several practical applications in industry: an odorant/fragrance component in perfumery and cosmetics; a fragrance additive for personal care products; an intermediate or building block in organic synthesis for specialty chemicals; a precursor for polymer/plastic formulations; and can be considered as a fragrance-related additive for coatings and inks when permitted and compliant with regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.29
    methanol 7.92
    isopropanol 2.94
    water 0.46
    ethyl acetate 3.7
    n-propanol 3.39
    acetone 8.74
    n-butanol 1.5
    acetonitrile 2.4
    DMF 140.88
    toluene 0.63
    isobutanol 1.22
    1,4-dioxane 20.57
    methyl acetate 8.03
    THF 38.56
    2-butanone 6.53
    n-pentanol 0.89
    sec-butanol 1.85
    n-hexane 0.02
    ethylene glycol 19.51
    NMP 99.42
    cyclohexane 0.05
    DMSO 77.94
    n-butyl acetate 1.74
    n-octanol 1.5
    chloroform 1.3
    n-propyl acetate 2.27
    acetic acid 28.98
    dichloromethane 1.57
    cyclohexanone 5.18
    propylene glycol 15.4
    isopropyl acetate 2.01
    DMAc 99.61
    2-ethoxyethanol 23.53
    isopentanol 0.67
    n-heptane 0.06
    ethyl formate 4.33
    1,2-dichloroethane 1.17
    n-hexanol 0.62
    2-methoxyethanol 63.72
    isobutyl acetate 0.66
    tetrachloromethane 0.18
    n-pentyl acetate 2.71
    transcutol 27.22
    n-heptanol 1.26
    ethylbenzene 0.21
    MIBK 0.94
    2-propoxyethanol 16.88
    tert-butanol 1.94
    MTBE 1.31
    2-butoxyethanol 12.08
    propionic acid 10.15
    o-xylene 0.41
    formic acid 45.76
    diethyl ether 1.99
    m-xylene 0.31
    p-xylene 0.22
    chlorobenzene 0.26
    dimethyl carbonate 16.15
    n-octane 0.05
    formamide 55.94
    cyclopentanone 18.9
    2-pentanone 3.04
    anisole 1.69
    cyclopentyl methyl ether 4.86
    gamma-butyrolactone 38.34
    1-methoxy-2-propanol 35.47
    pyridine 9.74
    3-pentanone 2.72
    furfural 25.38
    n-dodecane 0.04
    diethylene glycol 26.97
    diisopropyl ether 0.29
    tert-amyl alcohol 1.5
    acetylacetone 8.78
    n-hexadecane 0.05
    acetophenone 2.41
    methyl propionate 8.43
    isopentyl acetate 0.88
    trichloroethylene 3.45
    n-nonanol 1.52
    cyclohexanol 1.37
    benzyl alcohol 2.39
    2-ethylhexanol 0.33
    isooctanol 0.7
    dipropyl ether 1.68
    1,2-dichlorobenzene 0.25
    ethyl lactate 5.69
    propylene carbonate 8.22
    n-methylformamide 39.79
    2-pentanol 0.81
    n-pentane 0.03
    1-propoxy-2-propanol 11.23
    1-methoxy-2-propyl acetate 7.5
    2-(2-methoxypropoxy) propanol 8.78
    mesitylene 0.14
    ε-caprolactone 7.9
    p-cymene 0.18
    epichlorohydrin 18.17
    1,1,1-trichloroethane 0.42
    2-aminoethanol 15.49
    morpholine-4-carbaldehyde 107.96
    sulfolane 58.64
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 6.49
    n-hexyl acetate 2.69
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 13.33
    sec-butyl acetate 0.95
    tert-butyl acetate 1.96
    decalin 0.02
    glycerin 54.6
    diglyme 27.63
    acrylic acid 18.99
    isopropyl myristate 0.84
    n-butyric acid 4.81
    acetyl acetate 2.86
    di(2-ethylhexyl) phthalate 1.1
    ethyl propionate 2.39
    nitromethane 54.35
    1,2-diethoxyethane 4.89
    benzonitrile 1.04
    trioctyl phosphate 1.0
    1-bromopropane 0.34
    gamma-valerolactone 64.9
    n-decanol 0.97
    triethyl phosphate 1.24
    4-methyl-2-pentanol 0.3
    propionitrile 1.74
    vinylene carbonate 9.14
    1,1,2-trichlorotrifluoroethane 36.94
    DMS 5.33
    cumene 0.11
    2-octanol 0.87
    2-hexanone 1.46
    octyl acetate 1.75
    limonene 0.23
    1,2-dimethoxyethane 24.28
    ethyl orthosilicate 1.08
    tributyl phosphate 0.86
    diacetone alcohol 6.17
    N,N-dimethylaniline 1.43
    acrylonitrile 4.79
    aniline 2.09
    1,3-propanediol 14.31
    bromobenzene 0.19
    dibromomethane 0.52
    1,1,2,2-tetrachloroethane 2.66
    2-methyl-cyclohexyl acetate 0.96
    tetrabutyl urea 2.42
    diisobutyl methanol 0.22
    2-phenylethanol 1.5
    styrene 0.27
    dioctyl adipate 1.83
    dimethyl sulfate 35.9
    ethyl butyrate 1.78
    methyl lactate 22.19
    butyl lactate 4.99
    diethyl carbonate 1.41
    propanediol butyl ether 14.4
    triethyl orthoformate 2.38
    p-tert-butyltoluene 0.19
    methyl 4-tert-butylbenzoate 4.24
    morpholine 29.07
    tert-butylamine 0.51
    n-dodecanol 0.63
    dimethoxymethane 46.11
    ethylene carbonate 5.67
    cyrene 13.64
    2-ethoxyethyl acetate 7.75
    2-ethylhexyl acetate 0.72
    1,2,4-trichlorobenzene 0.6
    4-methylpyridine 4.39
    dibutyl ether 1.05
    2,6-dimethyl-4-heptanol 0.22
    DEF 11.07
    dimethyl isosorbide 11.99
    tetrachloroethylene 1.79
    eugenol 4.99
    triacetin 7.12
    span 80 8.29
    1,4-butanediol 4.79
    1,1-dichloroethane 0.61
    2-methyl-1-pentanol 0.42
    methyl formate 30.15
    2-methyl-1-butanol 0.83
    n-decane 0.08
    butyronitrile 0.94
    3,7-dimethyl-1-octanol 0.53
    1-chlorooctane 0.29
    1-chlorotetradecane 0.11
    n-nonane 0.07
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.03
    cyclopentanol 3.46
    tetrahydropyran 4.74
    tert-amyl methyl ether 1.34
    2,5,8-trioxanonane 17.27
    1-hexene 0.11
    2-isopropoxyethanol 8.71
    2,2,2-trifluoroethanol 17.35
    methyl butyrate 3.0

    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