Castacrenin D

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  • Identifiers

    CAS number
    200435-28-5

    Molecular formula
    C48H30O30

    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(=C(C=C8C(=O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 77.09%
    Phenolic 36.99%
    Burnt 27.19%
    Balsamic 17.66%
    Smoky 16.57%
    Spicy 15.03%
    Savory 14.67%
    Medicinal 13.67%
    Dry 13.36%
    Bitter 12.97%

     

    Flavor
    Bitter 89.94%
    Odorless 33.7%
    Bland 28.36%
    Sweet-like 23.13%
    Cedarleaf 19.72%
    Lovage 19.28%
    Parsley 19.09%
    Nitrile 19.07%
    Eugenol 19.03%
    Very mild 18.91%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    0.46 (strong acid)

    Molecular weight
    1086.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3755°C

    Flash point

    • 345.3 ˚C est.

  • Synonyms

    • Castacrenin D
    • 200435-28-5
    • RefChem:123946
    • DTXSID801317498
    • 3,4,5-Trihydroxy-2-[7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-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-pentadecaen-46-yl]benzoic acid
    • 200435-28-5

  • Applications

    Castacrenin D (CAS 200435-28-5) is typically encountered as a synthetic building block and processing aid in specialized chemical synthesis, with potential use as an intermediate in pharmaceutical or fine chemical development. It may be evaluated as a fragrance component or odorant in perfumery and cosmetics/personal care formulations, used in small quantities under applicable regulations. In industrial manufacturing, it can function as a solvent or co-solvent for certain formulations and as a processing aid in coatings and inks. It is also used as a reference material or calibration standard in analytical laboratories when validating methods for related compound classes. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.53
    methanol 2.81
    isopropanol 1.45
    water 0.22
    ethyl acetate 1.48
    n-propanol 1.72
    acetone 2.61
    n-butanol 0.72
    acetonitrile 0.73
    DMF 52.58
    toluene 0.25
    isobutanol 0.59
    1,4-dioxane 8.9
    methyl acetate 3.06
    THF 15.78
    2-butanone 2.46
    n-pentanol 0.39
    sec-butanol 1.03
    n-hexane 0.01
    ethylene glycol 10.06
    NMP 46.06
    cyclohexane 0.02
    DMSO 29.01
    n-butyl acetate 0.7
    n-octanol 0.73
    chloroform 0.33
    n-propyl acetate 0.78
    acetic acid 10.89
    dichloromethane 0.43
    cyclohexanone 1.65
    propylene glycol 9.17
    isopropyl acetate 0.85
    DMAc 42.63
    2-ethoxyethanol 12.19
    isopentanol 0.3
    n-heptane 0.03
    ethyl formate 1.49
    1,2-dichloroethane 0.38
    n-hexanol 0.27
    2-methoxyethanol 32.48
    isobutyl acetate 0.2
    tetrachloromethane 0.06
    n-pentyl acetate 1.16
    transcutol 16.85
    n-heptanol 0.67
    ethylbenzene 0.08
    MIBK 0.36
    2-propoxyethanol 9.16
    tert-butanol 0.99
    MTBE 0.69
    2-butoxyethanol 6.81
    propionic acid 4.44
    o-xylene 0.18
    formic acid 18.37
    diethyl ether 0.96
    m-xylene 0.13
    p-xylene 0.08
    chlorobenzene 0.07
    dimethyl carbonate 5.96
    n-octane 0.02
    formamide 22.64
    cyclopentanone 6.24
    2-pentanone 1.14
    anisole 0.6
    cyclopentyl methyl ether 2.17
    gamma-butyrolactone 13.71
    1-methoxy-2-propanol 20.76
    pyridine 3.66
    3-pentanone 1.05
    furfural 9.01
    n-dodecane 0.02
    diethylene glycol 14.58
    diisopropyl ether 0.14
    tert-amyl alcohol 0.83
    acetylacetone 2.67
    n-hexadecane 0.02
    acetophenone 0.76
    methyl propionate 3.66
    isopentyl acetate 0.35
    trichloroethylene 0.93
    n-nonanol 0.77
    cyclohexanol 0.6
    benzyl alcohol 0.92
    2-ethylhexanol 0.15
    isooctanol 0.37
    dipropyl ether 0.86
    1,2-dichlorobenzene 0.07
    ethyl lactate 2.47
    propylene carbonate 2.71
    n-methylformamide 15.62
    2-pentanol 0.43
    n-pentane 0.02
    1-propoxy-2-propanol 6.59
    1-methoxy-2-propyl acetate 3.46
    2-(2-methoxypropoxy) propanol 4.64
    mesitylene 0.06
    ε-caprolactone 3.12
    p-cymene 0.07
    epichlorohydrin 6.8
    1,1,1-trichloroethane 0.1
    2-aminoethanol 8.69
    morpholine-4-carbaldehyde 54.44
    sulfolane 21.24
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.02
    n-hexyl acetate 1.13
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 7.62
    sec-butyl acetate 0.37
    tert-butyl acetate 0.83
    decalin 0.01
    glycerin 35.18
    diglyme 15.25
    acrylic acid 8.0
    isopropyl myristate 0.35
    n-butyric acid 2.05
    acetyl acetate 0.91
    di(2-ethylhexyl) phthalate 0.43
    ethyl propionate 0.96
    nitromethane 17.43
    1,2-diethoxyethane 2.54
    benzonitrile 0.3
    trioctyl phosphate 0.41
    1-bromopropane 0.13
    gamma-valerolactone 24.6
    n-decanol 0.48
    triethyl phosphate 0.58
    4-methyl-2-pentanol 0.15
    propionitrile 0.6
    vinylene carbonate 2.7
    1,1,2-trichlorotrifluoroethane 16.49
    DMS 2.11
    cumene 0.04
    2-octanol 0.44
    2-hexanone 0.48
    octyl acetate 0.72
    limonene 0.1
    1,2-dimethoxyethane 10.65
    ethyl orthosilicate 0.53
    tributyl phosphate 0.31
    diacetone alcohol 2.93
    N,N-dimethylaniline 0.62
    acrylonitrile 1.54
    aniline 0.93
    1,3-propanediol 7.66
    bromobenzene 0.05
    dibromomethane 0.15
    1,1,2,2-tetrachloroethane 0.81
    2-methyl-cyclohexyl acetate 0.34
    tetrabutyl urea 0.94
    diisobutyl methanol 0.11
    2-phenylethanol 0.6
    styrene 0.09
    dioctyl adipate 0.76
    dimethyl sulfate 13.93
    ethyl butyrate 0.71
    methyl lactate 10.81
    butyl lactate 2.46
    diethyl carbonate 0.55
    propanediol butyl ether 8.37
    triethyl orthoformate 1.13
    p-tert-butyltoluene 0.09
    methyl 4-tert-butylbenzoate 2.02
    morpholine 14.54
    tert-butylamine 0.28
    n-dodecanol 0.3
    dimethoxymethane 19.54
    ethylene carbonate 1.77
    cyrene 5.95
    2-ethoxyethyl acetate 3.47
    2-ethylhexyl acetate 0.28
    1,2,4-trichlorobenzene 0.18
    4-methylpyridine 1.66
    dibutyl ether 0.51
    2,6-dimethyl-4-heptanol 0.11
    DEF 4.76
    dimethyl isosorbide 5.69
    tetrachloroethylene 0.56
    eugenol 2.25
    triacetin 3.11
    span 80 4.5
    1,4-butanediol 2.17
    1,1-dichloroethane 0.17
    2-methyl-1-pentanol 0.18
    methyl formate 9.98
    2-methyl-1-butanol 0.41
    n-decane 0.04
    butyronitrile 0.31
    3,7-dimethyl-1-octanol 0.24
    1-chlorooctane 0.13
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.62
    tetrahydropyran 1.99
    tert-amyl methyl ether 0.71
    2,5,8-trioxanonane 9.25
    1-hexene 0.05
    2-isopropoxyethanol 4.54
    2,2,2-trifluoroethanol 6.91
    methyl butyrate 1.09

    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