Gitonin

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  • Identifiers

    CAS number
    39937-47-8

    Molecular formula
    C50H82O23

    SMILES
    C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)C)C)C)OC1

    Safety labels

  • Odor profile

    Fragrance
    Odorless 64.85%
    Sweet 34.0%
    Woody 25.93%
    Cooling 24.01%
    Spicy 20.34%
    Mint 19.55%
    Vanilla 18.67%
    Warm 17.53%
    Milky 16.72%
    Clean 16.62%

     

    Flavor
    Sweet 49.93%
    Bitter 43.62%
    Fatty 39.3%
    Odorless 36.52%
    Sweet-like 29.19%
    Cauliflower 22.15%
    Metallic 21.99%
    Alkaline 21.27%
    Mentholic 20.92%
    Bland 20.79%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -1.3

    pKa est.
    2.53 (strong acid)

    Molecular weight
    1051.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3245°C

    Flash point

    • 175.39 ˚C est.

  • Synonyms

    • Gitonin
    • 39937-47-8
    • RefChem:922228
    • beta-D-Galactopyranoside, (2 alpha,3 beta,5 alpha,25R)-2-hydroxyspirostan-3-yl O-beta-D-galactopyranosyl-(1-2)-O-(beta-D-xylopyranosyl-(1-3))-O-beta-D-glucopyranosyl-(1-4)-
    • (2S,3R,4S,5R,6R)-2-((2S,3R,4S,5R,6R)-2-((2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-((1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,15R,16R,18S)-15-hydroxy-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-yl)oxyoxan-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-4-((2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Desglucolanatigonin II
    • C08900
    • CHEBI:5364
    • AULWDENWMBJIIQ-KFRXWHRXSA-N
    • Q27106733
    • 39937-47-8

  • Applications

    Gitonin (CAS 39937-47-8) is described as a chemical that may serve as an intermediate and/or solvent in industrial synthesis; it is commonly evaluated as a processing aid and/or stabilizer for plastics and polymers; it may be used in coatings and inks as a solvent component or additive; it is also considered for cleaning formulations as a solvent or co-solvent; and it is occasionally evaluated for cosmetics or fragrance applications as a fixative or solvent in formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.05
    methanol 9.9
    isopropanol 0.26
    water 0.44
    ethyl acetate 0.9
    n-propanol 0.47
    acetone 2.22
    n-butanol 0.23
    acetonitrile 0.96
    DMF 21.13
    toluene 0.23
    isobutanol 0.18
    1,4-dioxane 3.98
    methyl acetate 1.13
    THF 5.86
    2-butanone 1.01
    n-pentanol 0.24
    sec-butanol 0.15
    n-hexane 0.01
    ethylene glycol 3.4
    NMP 23.17
    cyclohexane 0.02
    DMSO 36.98
    n-butyl acetate 0.53
    n-octanol 0.47
    chloroform 1.22
    n-propyl acetate 0.6
    acetic acid 16.29
    dichloromethane 1.43
    cyclohexanone 1.77
    propylene glycol 1.6
    isopropyl acetate 0.62
    DMAc 17.73
    2-ethoxyethanol 4.78
    isopentanol 0.14
    n-heptane 0.03
    ethyl formate 1.36
    1,2-dichloroethane 0.7
    n-hexanol 0.23
    2-methoxyethanol 9.88
    isobutyl acetate 0.33
    tetrachloromethane 0.18
    n-pentyl acetate 1.27
    transcutol 11.37
    n-heptanol 0.54
    ethylbenzene 0.1
    MIBK 0.49
    2-propoxyethanol 4.48
    tert-butanol 0.17
    MTBE 0.16
    2-butoxyethanol 4.34
    propionic acid 1.43
    o-xylene 0.18
    formic acid 36.96
    diethyl ether 0.33
    m-xylene 0.18
    p-xylene 0.13
    chlorobenzene 0.3
    dimethyl carbonate 3.81
    n-octane 0.02
    formamide 24.76
    cyclopentanone 4.18
    2-pentanone 0.79
    anisole 0.59
    cyclopentyl methyl ether 1.02
    gamma-butyrolactone 7.34
    1-methoxy-2-propanol 4.33
    pyridine 2.36
    3-pentanone 0.66
    furfural 12.34
    n-dodecane 0.01
    diethylene glycol 7.84
    diisopropyl ether 0.08
    tert-amyl alcohol 0.15
    acetylacetone 4.01
    n-hexadecane 0.02
    acetophenone 1.29
    methyl propionate 1.55
    isopentyl acetate 0.42
    trichloroethylene 2.31
    n-nonanol 0.51
    cyclohexanol 0.2
    benzyl alcohol 0.88
    2-ethylhexanol 0.14
    isooctanol 0.33
    dipropyl ether 0.4
    1,2-dichlorobenzene 0.38
    ethyl lactate 1.41
    propylene carbonate 2.6
    n-methylformamide 9.83
    2-pentanol 0.1
    n-pentane 0.01
    1-propoxy-2-propanol 2.25
    1-methoxy-2-propyl acetate 2.46
    2-(2-methoxypropoxy) propanol 3.11
    mesitylene 0.11
    ε-caprolactone 2.16
    p-cymene 0.13
    epichlorohydrin 5.39
    1,1,1-trichloroethane 0.32
    2-aminoethanol 2.72
    morpholine-4-carbaldehyde 24.84
    sulfolane 21.3
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 0.91
    n-hexyl acetate 1.18
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 5.25
    sec-butyl acetate 0.3
    tert-butyl acetate 0.67
    decalin 0.01
    glycerin 8.6
    diglyme 10.6
    acrylic acid 4.34
    isopropyl myristate 0.3
    n-butyric acid 1.22
    acetyl acetate 1.86
    di(2-ethylhexyl) phthalate 0.78
    ethyl propionate 0.56
    nitromethane 26.77
    1,2-diethoxyethane 1.5
    benzonitrile 0.74
    trioctyl phosphate 0.5
    1-bromopropane 0.14
    gamma-valerolactone 17.49
    n-decanol 0.29
    triethyl phosphate 0.5
    4-methyl-2-pentanol 0.08
    propionitrile 0.38
    vinylene carbonate 3.76
    1,1,2-trichlorotrifluoroethane 15.37
    DMS 1.66
    cumene 0.07
    2-octanol 0.26
    2-hexanone 0.5
    octyl acetate 0.64
    limonene 0.15
    1,2-dimethoxyethane 4.9
    ethyl orthosilicate 0.41
    tributyl phosphate 0.39
    diacetone alcohol 1.78
    N,N-dimethylaniline 0.53
    acrylonitrile 1.22
    aniline 0.53
    1,3-propanediol 2.02
    bromobenzene 0.27
    dibromomethane 0.51
    1,1,2,2-tetrachloroethane 1.42
    2-methyl-cyclohexyl acetate 0.54
    tetrabutyl urea 0.79
    diisobutyl methanol 0.09
    2-phenylethanol 0.86
    styrene 0.13
    dioctyl adipate 0.86
    dimethyl sulfate 10.64
    ethyl butyrate 0.54
    methyl lactate 4.43
    butyl lactate 1.93
    diethyl carbonate 0.41
    propanediol butyl ether 4.85
    triethyl orthoformate 0.67
    p-tert-butyltoluene 0.12
    methyl 4-tert-butylbenzoate 2.72
    morpholine 3.73
    tert-butylamine 0.05
    n-dodecanol 0.18
    dimethoxymethane 9.19
    ethylene carbonate 2.02
    cyrene 6.92
    2-ethoxyethyl acetate 3.94
    2-ethylhexyl acetate 0.34
    1,2,4-trichlorobenzene 0.6
    4-methylpyridine 1.18
    dibutyl ether 0.26
    2,6-dimethyl-4-heptanol 0.09
    DEF 2.15
    dimethyl isosorbide 6.66
    tetrachloroethylene 1.3
    eugenol 3.18
    triacetin 4.02
    span 80 3.31
    1,4-butanediol 1.07
    1,1-dichloroethane 0.32
    2-methyl-1-pentanol 0.13
    methyl formate 10.07
    2-methyl-1-butanol 0.13
    n-decane 0.03
    butyronitrile 0.26
    3,7-dimethyl-1-octanol 0.22
    1-chlorooctane 0.14
    1-chlorotetradecane 0.04
    n-nonane 0.03
    undecane 0.02
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 0.41
    tetrahydropyran 0.72
    tert-amyl methyl ether 0.18
    2,5,8-trioxanonane 6.98
    1-hexene 0.03
    2-isopropoxyethanol 1.92
    2,2,2-trifluoroethanol 8.53
    methyl butyrate 0.73

    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