Canescein

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  • Identifiers

    CAS number
    22333-73-9

    Molecular formula
    C29H42O11

    SMILES
    C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@@H]4[C@@H](CC[C@@]3(C2)O)[C@]5(CC[C@@H]([C@]5(C[C@H]4O)C)C6=CC(=O)OC6)O)C=O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 58.93%
    Woody 29.91%
    Spicy 28.37%
    Sweet 28.34%
    Cooling 20.92%
    Vanilla 18.7%
    Mint 18.56%
    Milky 18.17%
    Lactonic 16.51%
    Warm 16.07%

     

    Flavor
    Bitter 77.48%
    Fatty 35.65%
    Sweet-like 24.79%
    Cedarleaf 22.19%
    Bland 21.78%
    Odorless 21.43%
    Metallic 21.14%
    Alkaline 20.49%
    Cauliflower 20.26%
    Naphthalic 20.08%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -1.8

    pKa est.
    4.28 (weak acid)

    Molecular weight
    566.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1495°C

    Flash point

    • 299.05 ˚C est.

  • Synonyms

    • Canescein
    • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-((2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthrene-10-carbaldehyde
    • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • RefChem:123202
    • 22333-73-9
    • CHEMBL505515
    • CHEBI:189972
    • DTXSID101116572
    • 3beta-[(6-Deoxy-beta-D-gulopyranosyl)oxy]-5,11alpha,14-trihydroxy-19-oxo-5beta-card-20(22)-enolide
    • (3S,5S,8R,9S,10S,11R,13R,14S,17R)-5,11,14-trihydroxy-13-methyl-17-(5-oxo-2H-uran-3-yl)-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
    • Card-20(22)-enolide, 3-[(6-deoxy-I(2)-D-gulopyranosyl)oxy]-5,11,14-trihydroxy-19-oxo-, (3I(2),5I(2),11I+/-)-
    • 22333-73-9

  • Applications

    Canescein (CAS 22333-73-9) is primarily used as a fluorescent dye and marker, commonly employed in analytical chemistry and imaging for labeling samples and tracking processes; it may also serve as a marker for environmental studies and industrial leak-detection research. It can function as a colorant in inks, coatings, and plastics, supporting product identification and decorative coloration. It is also used as an intermediate in the synthesis of other dye compounds. In addition, it is sometimes explored for specialty coatings and polymer formulations where fluorescence or optical labeling is desired. Applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.37
    methanol 43.6
    isopropanol 0.82
    water 0.19
    ethyl acetate 1.46
    n-propanol 1.92
    acetone 7.1
    n-butanol 0.97
    acetonitrile 1.68
    DMF 44.46
    toluene 0.28
    isobutanol 0.53
    1,4-dioxane 10.39
    methyl acetate 1.74
    THF 21.05
    2-butanone 2.49
    n-pentanol 0.49
    sec-butanol 0.37
    n-hexane 0.01
    ethylene glycol 8.22
    NMP 27.36
    cyclohexane 0.02
    DMSO 76.8
    n-butyl acetate 0.48
    n-octanol 0.46
    chloroform 2.89
    n-propyl acetate 0.58
    acetic acid 29.53
    dichloromethane 3.0
    cyclohexanone 4.41
    propylene glycol 4.44
    isopropyl acetate 0.73
    DMAc 23.75
    2-ethoxyethanol 10.22
    isopentanol 0.43
    n-heptane 0.01
    ethyl formate 2.98
    1,2-dichloroethane 1.38
    n-hexanol 0.4
    2-methoxyethanol 37.12
    isobutyl acetate 0.26
    tetrachloromethane 0.3
    n-pentyl acetate 0.98
    transcutol 10.04
    n-heptanol 0.61
    ethylbenzene 0.11
    MIBK 0.79
    2-propoxyethanol 8.8
    tert-butanol 0.39
    MTBE 0.21
    2-butoxyethanol 5.49
    propionic acid 2.89
    o-xylene 0.16
    formic acid 48.38
    diethyl ether 0.68
    m-xylene 0.17
    p-xylene 0.13
    chlorobenzene 0.41
    dimethyl carbonate 4.24
    n-octane 0.01
    formamide 42.11
    cyclopentanone 10.87
    2-pentanone 1.89
    anisole 0.72
    cyclopentyl methyl ether 1.48
    gamma-butyrolactone 13.46
    1-methoxy-2-propanol 11.52
    pyridine 5.08
    3-pentanone 1.18
    furfural 16.24
    n-dodecane 0.01
    diethylene glycol 15.75
    diisopropyl ether 0.08
    tert-amyl alcohol 0.25
    acetylacetone 5.84
    n-hexadecane 0.01
    acetophenone 1.23
    methyl propionate 2.26
    isopentyl acetate 0.39
    trichloroethylene 4.24
    n-nonanol 0.47
    cyclohexanol 0.43
    benzyl alcohol 1.41
    2-ethylhexanol 0.15
    isooctanol 0.34
    dipropyl ether 0.36
    1,2-dichlorobenzene 0.41
    ethyl lactate 1.41
    propylene carbonate 3.71
    n-methylformamide 24.27
    2-pentanol 0.24
    n-pentane 0.01
    1-propoxy-2-propanol 2.91
    1-methoxy-2-propyl acetate 2.2
    2-(2-methoxypropoxy) propanol 2.87
    mesitylene 0.09
    ε-caprolactone 3.9
    p-cymene 0.08
    epichlorohydrin 12.77
    1,1,1-trichloroethane 0.45
    2-aminoethanol 8.8
    morpholine-4-carbaldehyde 35.79
    sulfolane 28.73
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.97
    n-hexyl acetate 0.99
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.13
    sec-butyl acetate 0.27
    tert-butyl acetate 0.67
    decalin 0.01
    glycerin 18.2
    diglyme 11.29
    acrylic acid 6.36
    isopropyl myristate 0.23
    n-butyric acid 3.18
    acetyl acetate 1.84
    di(2-ethylhexyl) phthalate 0.6
    ethyl propionate 0.64
    nitromethane 40.31
    1,2-diethoxyethane 1.41
    benzonitrile 0.91
    trioctyl phosphate 0.41
    1-bromopropane 0.24
    gamma-valerolactone 39.92
    n-decanol 0.25
    triethyl phosphate 0.35
    4-methyl-2-pentanol 0.16
    propionitrile 0.89
    vinylene carbonate 5.6
    1,1,2-trichlorotrifluoroethane 21.53
    DMS 1.43
    cumene 0.07
    2-octanol 0.24
    2-hexanone 0.69
    octyl acetate 0.45
    limonene 0.1
    1,2-dimethoxyethane 9.92
    ethyl orthosilicate 0.3
    tributyl phosphate 0.34
    diacetone alcohol 2.44
    N,N-dimethylaniline 0.51
    acrylonitrile 2.4
    aniline 0.87
    1,3-propanediol 9.04
    bromobenzene 0.29
    dibromomethane 0.96
    1,1,2,2-tetrachloroethane 2.59
    2-methyl-cyclohexyl acetate 0.43
    tetrabutyl urea 0.64
    diisobutyl methanol 0.09
    2-phenylethanol 1.18
    styrene 0.14
    dioctyl adipate 0.6
    dimethyl sulfate 8.7
    ethyl butyrate 0.48
    methyl lactate 6.26
    butyl lactate 1.58
    diethyl carbonate 0.31
    propanediol butyl ether 5.14
    triethyl orthoformate 0.48
    p-tert-butyltoluene 0.07
    methyl 4-tert-butylbenzoate 1.83
    morpholine 10.95
    tert-butylamine 0.09
    n-dodecanol 0.13
    dimethoxymethane 20.82
    ethylene carbonate 3.32
    cyrene 6.55
    2-ethoxyethyl acetate 3.02
    2-ethylhexyl acetate 0.26
    1,2,4-trichlorobenzene 0.65
    4-methylpyridine 1.96
    dibutyl ether 0.22
    2,6-dimethyl-4-heptanol 0.09
    DEF 3.49
    dimethyl isosorbide 5.01
    tetrachloroethylene 2.23
    eugenol 2.56
    triacetin 2.16
    span 80 2.64
    1,4-butanediol 2.35
    1,1-dichloroethane 0.52
    2-methyl-1-pentanol 0.25
    methyl formate 19.54
    2-methyl-1-butanol 0.38
    n-decane 0.02
    butyronitrile 0.69
    3,7-dimethyl-1-octanol 0.21
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.01
    tetrahydropyran 1.85
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 6.57
    1-hexene 0.05
    2-isopropoxyethanol 2.83
    2,2,2-trifluoroethanol 9.46
    methyl butyrate 0.93

    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