Gitoxin

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  • Identifiers

    CAS number
    4562-36-1

    Molecular formula
    C41H64O14

    SMILES
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(C[C@@H]([C@@H]7C8=CC(=O)OC8)O)O)C)C)C)C)O)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 55.67%
    Sweet 31.69%
    Woody 26.12%
    Vanilla 22.35%
    Spicy 21.78%
    Milky 21.22%
    Cooling 20.42%
    Creamy 20.07%
    Mint 20.01%
    Lactonic 17.73%

     

    Flavor
    Bitter 51.51%
    Fatty 48.16%
    Sweet-like 25.99%
    Metallic 25.57%
    Odorless 24.23%
    Cedarleaf 22.24%
    Bland 21.51%
    Cauliflower 21.42%
    Alkaline 21.13%
    Naphthalic 20.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    3.48 (weak acid)

    Molecular weight
    780.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    1229°C

    Flash point

    • 241.12 ˚C est.

  • Synonyms

    • Gitoxin
    • 4562-36-1
    • Anhydrogitalin
    • Pseudodigitoxin
    • Bigitalin
    • Gitoxigenin 3-O-tridigitoxoside
    • VOR2TD6SO4
    • CHEBI:28503
    • DTXSID101017007
    • NSC-95099
    • 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • 3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • 3-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-((2R,4S,5S,6R)-5-((2S,4S,5S,6R)-5-((2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-4-hydroxy-6-methyloxan-2-yl)oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta(a)phenanthren-17-yl)-2H-furan-5-one
    • 3beta-(2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy)-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • RefChem:143258
    • DTXCID701475194
    • 224-934-5
    • Gitoksin
    • Gitoxim
    • Gitoxigenin-tridigitoxosid [German]
    • Gitoxigenin-tridigitoxosid
    • EINECS 224-934-5
    • UNII-VOR2TD6SO4
    • NSC 95099
    • BRN 0077015
    • Bigitalin,
    • Gitoxin CRS
    • Gitoxin for Purity RS
    • GITOXIN [MI]
    • GITOXIN [WHO-DD]
    • SCHEMBL309847
    • CHEMBL109317
    • orb1682497
    • Gitoxin, >=99% (HPLC)
    • Digoxin EP Impurity B (Gitoxin)
    • LMST01120017
    • AKOS040761783
    • AT38443
    • FG08665
    • Card-20(22)-enolide, 3-((O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-O-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1-4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy)-14,16-dihydroxy-, (3beta,5beta,16beta)-
    • HY-136933
    • CS-0135363
    • NS00049365
    • C08866
    • Q27103741
    • Gitoxin, European Pharmacopoeia (EP) Reference Standard
    • (3.BETA.,5.BETA.,16.BETA.)-3-((O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-O-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14,16-DIHYDROXYCARD-20(22)-ENOLIDE
    • 3-[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[(2R,4S,5S,6R)-5-[(2S,4S,5S,6R)-5-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14,16-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • 3.BETA.-((2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL-(1->4)-2,6-DIDEOXY-.BETA.-D-RIBO-HEXOPYRANOSYL)OXY)-14,16.BETA.-DIHYDROXY-5.BETA.-CARD-20(22)-ENOLIDE
    • 3beta-[2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyloxy]-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • 3beta-{[2,6-Dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-ribo-hexopyranosyl]oxy}-14,16beta-dihydroxy-5beta-card-20(22)-enolide
    • 4-((3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-(((2R,4S,5S,6R)-5-(((2S,4S,5S,6R)-5-(((2S,4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-14,16-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
    • 4562-36-1

  • Applications

    Gitoxin (CAS 4562-36-1) is primarily used as an intermediate in organic synthesis and may act as a solvent or co-solvent in specialized formulations. It can function as a stabilizer or processing aid in polymer and coating systems, and as a chelating or complexing agent in cleaning formulations and metal-processing contexts. It may also serve as a dispersant or surfactant in coatings and inks. Use is typically limited to controlled formulations and is subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 17.16
    methanol 65.84
    isopropanol 5.25
    water 0.11
    ethyl acetate 12.16
    n-propanol 13.78
    acetone 19.3
    n-butanol 7.01
    acetonitrile 6.86
    DMF 108.84
    toluene 1.48
    isobutanol 4.13
    1,4-dioxane 33.91
    methyl acetate 12.81
    THF 81.1
    2-butanone 15.27
    n-pentanol 3.78
    sec-butanol 3.36
    n-hexane 0.04
    ethylene glycol 10.15
    NMP 124.37
    cyclohexane 0.07
    DMSO 163.34
    n-butyl acetate 4.67
    n-octanol 2.08
    chloroform 36.06
    n-propyl acetate 5.23
    acetic acid 129.21
    dichloromethane 32.75
    cyclohexanone 24.53
    propylene glycol 13.05
    isopropyl acetate 5.8
    DMAc 98.64
    2-ethoxyethanol 40.22
    isopentanol 2.91
    n-heptane 0.05
    ethyl formate 18.8
    1,2-dichloroethane 11.65
    n-hexanol 2.77
    2-methoxyethanol 99.8
    isobutyl acetate 2.43
    tetrachloromethane 2.56
    n-pentyl acetate 6.35
    transcutol 36.24
    n-heptanol 3.03
    ethylbenzene 0.5
    MIBK 4.51
    2-propoxyethanol 38.92
    tert-butanol 2.59
    MTBE 1.61
    2-butoxyethanol 25.32
    propionic acid 22.9
    o-xylene 0.76
    formic acid 87.77
    diethyl ether 3.59
    m-xylene 0.76
    p-xylene 0.58
    chlorobenzene 3.64
    dimethyl carbonate 16.65
    n-octane 0.03
    formamide 79.87
    cyclopentanone 55.51
    2-pentanone 10.94
    anisole 3.75
    cyclopentyl methyl ether 7.72
    gamma-butyrolactone 84.48
    1-methoxy-2-propanol 45.99
    pyridine 29.49
    3-pentanone 6.53
    furfural 79.74
    n-dodecane 0.02
    diethylene glycol 35.84
    diisopropyl ether 0.44
    tert-amyl alcohol 2.21
    acetylacetone 23.12
    n-hexadecane 0.03
    acetophenone 6.69
    methyl propionate 14.82
    isopentyl acetate 3.9
    trichloroethylene 41.59
    n-nonanol 2.22
    cyclohexanol 2.97
    benzyl alcohol 7.14
    2-ethylhexanol 1.06
    isooctanol 1.82
    dipropyl ether 1.77
    1,2-dichlorobenzene 3.69
    ethyl lactate 7.73
    propylene carbonate 30.04
    n-methylformamide 78.94
    2-pentanol 1.79
    n-pentane 0.05
    1-propoxy-2-propanol 14.95
    1-methoxy-2-propyl acetate 13.52
    2-(2-methoxypropoxy) propanol 12.59
    mesitylene 0.35
    ε-caprolactone 31.49
    p-cymene 0.43
    epichlorohydrin 82.96
    1,1,1-trichloroethane 6.13
    2-aminoethanol 25.8
    morpholine-4-carbaldehyde 118.15
    sulfolane 121.46
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 14.52
    n-hexyl acetate 6.5
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 20.47
    sec-butyl acetate 2.55
    tert-butyl acetate 4.7
    decalin 0.04
    glycerin 37.94
    diglyme 43.86
    acrylic acid 38.34
    isopropyl myristate 1.2
    n-butyric acid 29.86
    acetyl acetate 13.52
    di(2-ethylhexyl) phthalate 3.23
    ethyl propionate 4.83
    nitromethane 146.98
    1,2-diethoxyethane 5.11
    benzonitrile 5.5
    trioctyl phosphate 2.12
    1-bromopropane 2.48
    gamma-valerolactone 167.85
    n-decanol 1.11
    triethyl phosphate 2.86
    4-methyl-2-pentanol 0.92
    propionitrile 5.34
    vinylene carbonate 37.74
    1,1,2-trichlorotrifluoroethane 106.93
    DMS 6.88
    cumene 0.32
    2-octanol 1.1
    2-hexanone 4.75
    octyl acetate 2.63
    limonene 0.56
    1,2-dimethoxyethane 35.35
    ethyl orthosilicate 2.33
    tributyl phosphate 1.96
    diacetone alcohol 12.07
    N,N-dimethylaniline 2.18
    acrylonitrile 12.75
    aniline 5.14
    1,3-propanediol 32.89
    bromobenzene 2.77
    dibromomethane 10.78
    1,1,2,2-tetrachloroethane 24.6
    2-methyl-cyclohexyl acetate 3.62
    tetrabutyl urea 3.08
    diisobutyl methanol 0.48
    2-phenylethanol 6.19
    styrene 0.69
    dioctyl adipate 3.61
    dimethyl sulfate 37.32
    ethyl butyrate 4.0
    methyl lactate 25.11
    butyl lactate 8.64
    diethyl carbonate 2.86
    propanediol butyl ether 17.59
    triethyl orthoformate 3.65
    p-tert-butyltoluene 0.39
    methyl 4-tert-butylbenzoate 9.43
    morpholine 49.29
    tert-butylamine 0.58
    n-dodecanol 0.56
    dimethoxymethane 53.0
    ethylene carbonate 23.67
    cyrene 25.81
    2-ethoxyethyl acetate 15.87
    2-ethylhexyl acetate 2.62
    1,2,4-trichlorobenzene 6.32
    4-methylpyridine 13.39
    dibutyl ether 0.91
    2,6-dimethyl-4-heptanol 0.48
    DEF 18.65
    dimethyl isosorbide 24.06
    tetrachloroethylene 15.89
    eugenol 11.52
    triacetin 12.24
    span 80 11.97
    1,4-butanediol 8.7
    1,1-dichloroethane 6.62
    2-methyl-1-pentanol 2.04
    methyl formate 53.88
    2-methyl-1-butanol 3.08
    n-decane 0.05
    butyronitrile 4.6
    3,7-dimethyl-1-octanol 1.13
    1-chlorooctane 0.5
    1-chlorotetradecane 0.12
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.03
    cyclooctane 0.03
    cyclopentanol 7.18
    tetrahydropyran 10.84
    tert-amyl methyl ether 1.56
    2,5,8-trioxanonane 23.17
    1-hexene 0.21
    2-isopropoxyethanol 13.56
    2,2,2-trifluoroethanol 41.08
    methyl butyrate 7.6

    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