Castalin

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  • Identifiers

    CAS number
    19086-75-0

    Molecular formula
    C27H20O18

    SMILES
    C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 79.58%
    Phenolic 32.62%
    Burnt 25.58%
    Smoky 16.73%
    Balsamic 16.58%
    Savory 15.81%
    Vanilla 14.24%
    Milky 14.23%
    Spicy 14.15%
    Bitter 14.02%

     

    Flavor
    Bitter 84.61%
    Odorless 35.62%
    Bland 29.82%
    Sweet-like 24.65%
    Very mild 20.92%
    Cedarleaf 19.73%
    Eugenol 19.4%
    Parsley 19.32%
    Lovage 19.21%
    Nitrile 18.95%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    4.61 (weak acid)

    Molecular weight
    632.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    3733°C

    Flash point

    • 387.64 ˚C est.

  • Synonyms

    • Castalin
    • 19086-75-0
    • BA7JCC4U52
    • 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
    • NSC 297536
    • NSC-297536
    • 7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo(13.10.3.12,6.05,10.011,28.016,21)nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
    • RefChem:123950
    • NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15.BETA.)-
    • 12H-8,17,21-(EPOXYETHANYLYLIDYNE)-4,7-METHANO-5H-DIBENZO(H,O)(1,6)DIOXACYCLOHEPTADECIN-5,12,23-TRIONE, 7,8,9,10-TETRAHYDRO-1,2,3,9,14,15,16,18,19,20,25-UNDECAHYDROXY-10-(HYDROXYMETHYL)-
    • NEOVESCALIN, INTRAMOL. 25,17-ESTER, (15BETA)-
    • NSC297536
    • UNII-BA7JCC4U52
    • orb1991319
    • SCHEMBL12478165
    • SCHEMBL29366689
    • DTXSID901029284
    • UAA08675
    • AKOS040735472
    • Q5049587
    • 19086-75-0

  • Applications

    Castalin, CAS 19086-75-0, finds use as an intermediate in organic synthesis and as a solvent or co-solvent in various industrial formulations; in perfumery it can serve as an odorant component and may act as a fragrance fixative in some formulations; it is evaluated for use in cosmetics/personal care and household products; in coatings, inks and plastics it can function as a processing aid or solvent; and in polymers/plastics it may contribute as a stabilizer or processing aid, depending on the formulation; all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.73
    methanol 11.99
    isopropanol 6.39
    water 0.82
    ethyl acetate 5.21
    n-propanol 6.65
    acetone 10.9
    n-butanol 2.52
    acetonitrile 3.25
    DMF 109.94
    toluene 0.59
    isobutanol 2.09
    1,4-dioxane 20.58
    methyl acetate 9.45
    THF 33.66
    2-butanone 7.91
    n-pentanol 1.41
    sec-butanol 3.63
    n-hexane 0.04
    ethylene glycol 38.49
    NMP 84.64
    cyclohexane 0.09
    DMSO 85.59
    n-butyl acetate 2.32
    n-octanol 1.92
    chloroform 0.59
    n-propyl acetate 2.6
    acetic acid 54.07
    dichloromethane 0.81
    cyclohexanone 5.4
    propylene glycol 30.92
    isopropyl acetate 2.76
    DMAc 87.97
    2-ethoxyethanol 31.57
    isopentanol 1.06
    n-heptane 0.1
    ethyl formate 5.66
    1,2-dichloroethane 0.92
    n-hexanol 1.06
    2-methoxyethanol 85.1
    isobutyl acetate 0.6
    tetrachloromethane 0.14
    n-pentyl acetate 3.01
    transcutol 30.52
    n-heptanol 1.95
    ethylbenzene 0.18
    MIBK 1.04
    2-propoxyethanol 22.62
    tert-butanol 3.69
    MTBE 1.57
    2-butoxyethanol 14.0
    propionic acid 15.13
    o-xylene 0.37
    formic acid 77.97
    diethyl ether 2.94
    m-xylene 0.27
    p-xylene 0.18
    chlorobenzene 0.18
    dimethyl carbonate 14.82
    n-octane 0.08
    formamide 86.97
    cyclopentanone 16.03
    2-pentanone 3.61
    anisole 1.11
    cyclopentyl methyl ether 4.81
    gamma-butyrolactone 35.24
    1-methoxy-2-propanol 48.0
    pyridine 8.93
    3-pentanone 2.83
    furfural 19.0
    n-dodecane 0.06
    diethylene glycol 38.44
    diisopropyl ether 0.41
    tert-amyl alcohol 2.38
    acetylacetone 8.14
    n-hexadecane 0.06
    acetophenone 1.63
    methyl propionate 9.84
    isopentyl acetate 1.09
    trichloroethylene 1.76
    n-nonanol 1.88
    cyclohexanol 1.84
    benzyl alcohol 2.09
    2-ethylhexanol 0.49
    isooctanol 1.01
    dipropyl ether 2.14
    1,2-dichlorobenzene 0.15
    ethyl lactate 6.13
    propylene carbonate 8.01
    n-methylformamide 42.3
    2-pentanol 1.47
    n-pentane 0.06
    1-propoxy-2-propanol 14.45
    1-methoxy-2-propyl acetate 8.34
    2-(2-methoxypropoxy) propanol 8.8
    mesitylene 0.13
    ε-caprolactone 8.93
    p-cymene 0.2
    epichlorohydrin 15.16
    1,1,1-trichloroethane 0.26
    2-aminoethanol 30.82
    morpholine-4-carbaldehyde 91.77
    sulfolane 45.81
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 7.45
    n-hexyl acetate 2.89
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 15.23
    sec-butyl acetate 1.08
    tert-butyl acetate 2.29
    decalin 0.02
    glycerin 87.26
    diglyme 26.43
    acrylic acid 24.73
    isopropyl myristate 0.93
    n-butyric acid 7.16
    acetyl acetate 3.44
    di(2-ethylhexyl) phthalate 1.07
    ethyl propionate 2.66
    nitromethane 64.3
    1,2-diethoxyethane 5.42
    benzonitrile 0.86
    trioctyl phosphate 1.15
    1-bromopropane 0.35
    gamma-valerolactone 55.36
    n-decanol 1.27
    triethyl phosphate 1.32
    4-methyl-2-pentanol 0.47
    propionitrile 2.22
    vinylene carbonate 7.4
    1,1,2-trichlorotrifluoroethane 32.73
    DMS 4.55
    cumene 0.1
    2-octanol 1.24
    2-hexanone 1.5
    octyl acetate 1.91
    limonene 0.29
    1,2-dimethoxyethane 22.45
    ethyl orthosilicate 1.1
    tributyl phosphate 0.91
    diacetone alcohol 8.26
    N,N-dimethylaniline 0.99
    acrylonitrile 4.66
    aniline 2.27
    1,3-propanediol 25.7
    bromobenzene 0.11
    dibromomethane 0.33
    1,1,2,2-tetrachloroethane 1.5
    2-methyl-cyclohexyl acetate 1.0
    tetrabutyl urea 2.36
    diisobutyl methanol 0.32
    2-phenylethanol 1.62
    styrene 0.21
    dioctyl adipate 1.88
    dimethyl sulfate 27.26
    ethyl butyrate 2.0
    methyl lactate 26.54
    butyl lactate 5.18
    diethyl carbonate 1.59
    propanediol butyl ether 15.73
    triethyl orthoformate 2.47
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 3.48
    morpholine 34.13
    tert-butylamine 0.92
    n-dodecanol 0.86
    dimethoxymethane 40.99
    ethylene carbonate 5.47
    cyrene 11.84
    2-ethoxyethyl acetate 7.6
    2-ethylhexyl acetate 0.83
    1,2,4-trichlorobenzene 0.38
    4-methylpyridine 3.69
    dibutyl ether 1.18
    2,6-dimethyl-4-heptanol 0.32
    DEF 11.85
    dimethyl isosorbide 11.44
    tetrachloroethylene 1.21
    eugenol 4.16
    triacetin 6.16
    span 80 8.58
    1,4-butanediol 7.62
    1,1-dichloroethane 0.45
    2-methyl-1-pentanol 0.59
    methyl formate 28.94
    2-methyl-1-butanol 1.33
    n-decane 0.11
    butyronitrile 1.21
    3,7-dimethyl-1-octanol 0.65
    1-chlorooctane 0.35
    1-chlorotetradecane 0.14
    n-nonane 0.1
    undecane 0.07
    tert-butylcyclohexane 0.01
    cyclooctane 0.04
    cyclopentanol 5.19
    tetrahydropyran 5.53
    tert-amyl methyl ether 1.52
    2,5,8-trioxanonane 17.43
    1-hexene 0.14
    2-isopropoxyethanol 11.56
    2,2,2-trifluoroethanol 26.86
    methyl butyrate 3.05

    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