Digitoxigenin 3-(aminoacetate)

Overview IFRA Request a quote

  • Identifiers

    CAS number
    42716-79-0

    Molecular formula
    C25H37NO5

    SMILES
    C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)OC(=O)CN

  • Odor profile

    Fragrance
    Woody 54.08%
    Herbal 35.02%
    Balsamic 34.33%
    Fresh 32.17%
    Spicy 31.51%
    Mint 30.62%
    Odorless 30.58%
    Cedar 30.45%
    Cooling 30.06%
    Fruity 26.79%

     

    Flavor
    Bitter 66.02%
    Fatty 24.47%
    Cedarleaf 22.93%
    Sweet-like 21.68%
    Ripe apricot 21.18%
    Lovage 20.87%
    Red fruit 20.86%
    Odorless 20.81%
    Bland 20.49%
    Beet 20.46%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    4.9 (weak acid)

    Molecular weight
    431.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    188°C

    Flash point

    • 254.1 ˚C est.

  • Synonyms

    • 42716-79-0
    • Digitoxigenin 3-(aminoacetate)
    • Digitoxigenin-3-beta-L-glycyl ester
    • 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide 3-ester with glycine
    • 5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-, 3-(AMINOACETATE) (ester)
    • DTXSID70962641
    • 3-(Glycyloxy)-14-hydroxycard-20(22)-enolide

  • Applications

    Digitoxigenin 3-(aminoacetate) (CAS 42716-79-0) is primarily used as an intermediate in the synthesis of cardiac glycoside derivatives, serving as a building block in pharmaceutical manufacturing for the development of digitoxigenin/digitalis-like compounds. It is commonly evaluated as a synthetic precursor for glycoside analogs and for conjugation to explore structure-activity relationships in medicinal chemistry research. The compound can be used as a scaffold in academic and industrial synthetic programs, supporting the development of prodrug strategies or targeted linkage approaches in drug development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.83
    methanol 18.22
    isopropanol 3.49
    water 0.14
    ethyl acetate 4.69
    n-propanol 4.89
    acetone 14.81
    n-butanol 3.63
    acetonitrile 6.43
    DMF 33.33
    toluene 2.61
    isobutanol 1.93
    1,4-dioxane 16.18
    methyl acetate 4.55
    THF 30.46
    2-butanone 6.58
    n-pentanol 1.86
    sec-butanol 0.79
    n-hexane 0.03
    ethylene glycol 3.6
    NMP 18.08
    cyclohexane 0.1
    DMSO 36.1
    n-butyl acetate 3.03
    n-octanol 1.09
    chloroform 26.93
    n-propyl acetate 2.74
    acetic acid 23.36
    dichloromethane 15.07
    cyclohexanone 13.72
    propylene glycol 2.81
    isopropyl acetate 4.2
    DMAc 28.68
    2-ethoxyethanol 15.03
    isopentanol 2.38
    n-heptane 0.04
    ethyl formate 5.4
    1,2-dichloroethane 6.35
    n-hexanol 2.21
    2-methoxyethanol 34.04
    isobutyl acetate 2.28
    tetrachloromethane 2.35
    n-pentyl acetate 3.91
    transcutol 24.59
    n-heptanol 2.01
    ethylbenzene 0.83
    MIBK 4.34
    2-propoxyethanol 24.7
    tert-butanol 2.07
    MTBE 0.88
    2-butoxyethanol 14.48
    propionic acid 4.72
    o-xylene 1.28
    formic acid 16.62
    diethyl ether 1.91
    m-xylene 1.62
    p-xylene 1.18
    chlorobenzene 4.65
    dimethyl carbonate 7.72
    n-octane 0.03
    formamide 22.36
    cyclopentanone 19.54
    2-pentanone 6.1
    anisole 3.89
    cyclopentyl methyl ether 4.32
    gamma-butyrolactone 19.73
    1-methoxy-2-propanol 20.38
    pyridine 15.44
    3-pentanone 4.12
    furfural 25.73
    n-dodecane 0.02
    diethylene glycol 25.52
    diisopropyl ether 0.45
    tert-amyl alcohol 0.69
    acetylacetone 15.18
    n-hexadecane 0.03
    acetophenone 6.0
    methyl propionate 5.24
    isopentyl acetate 3.51
    trichloroethylene 23.2
    n-nonanol 1.37
    cyclohexanol 1.73
    benzyl alcohol 6.52
    2-ethylhexanol 0.87
    isooctanol 1.51
    dipropyl ether 1.13
    1,2-dichlorobenzene 4.46
    ethyl lactate 4.07
    propylene carbonate 9.73
    n-methylformamide 19.36
    2-pentanol 0.97
    n-pentane 0.04
    1-propoxy-2-propanol 10.07
    1-methoxy-2-propyl acetate 10.11
    2-(2-methoxypropoxy) propanol 8.45
    mesitylene 0.81
    ε-caprolactone 10.28
    p-cymene 0.62
    epichlorohydrin 22.73
    1,1,1-trichloroethane 5.05
    2-aminoethanol 7.72
    morpholine-4-carbaldehyde 31.75
    sulfolane 25.06
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.2
    n-hexyl acetate 3.68
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 13.21
    sec-butyl acetate 1.74
    tert-butyl acetate 4.06
    decalin 0.06
    glycerin 9.92
    diglyme 26.14
    acrylic acid 8.02
    isopropyl myristate 1.07
    n-butyric acid 9.58
    acetyl acetate 7.91
    di(2-ethylhexyl) phthalate 3.11
    ethyl propionate 2.54
    nitromethane 36.1
    1,2-diethoxyethane 4.07
    benzonitrile 6.38
    trioctyl phosphate 1.73
    1-bromopropane 1.45
    gamma-valerolactone 47.86
    n-decanol 0.76
    triethyl phosphate 2.18
    4-methyl-2-pentanol 1.0
    propionitrile 4.11
    vinylene carbonate 14.55
    1,1,2-trichlorotrifluoroethane 30.37
    DMS 5.2
    cumene 0.56
    2-octanol 0.68
    2-hexanone 3.27
    octyl acetate 1.67
    limonene 0.59
    1,2-dimethoxyethane 17.22
    ethyl orthosilicate 1.92
    tributyl phosphate 1.57
    diacetone alcohol 8.12
    N,N-dimethylaniline 2.34
    acrylonitrile 8.8
    aniline 5.79
    1,3-propanediol 14.76
    bromobenzene 3.95
    dibromomethane 6.59
    1,1,2,2-tetrachloroethane 14.64
    2-methyl-cyclohexyl acetate 3.12
    tetrabutyl urea 2.55
    diisobutyl methanol 0.58
    2-phenylethanol 7.82
    styrene 1.1
    dioctyl adipate 2.68
    dimethyl sulfate 12.62
    ethyl butyrate 2.51
    methyl lactate 9.02
    butyl lactate 5.63
    diethyl carbonate 2.11
    propanediol butyl ether 9.12
    triethyl orthoformate 2.74
    p-tert-butyltoluene 0.57
    methyl 4-tert-butylbenzoate 7.72
    morpholine 17.12
    tert-butylamine 0.6
    n-dodecanol 0.42
    dimethoxymethane 29.04
    ethylene carbonate 10.63
    cyrene 11.88
    2-ethoxyethyl acetate 10.01
    2-ethylhexyl acetate 2.18
    1,2,4-trichlorobenzene 6.37
    4-methylpyridine 10.3
    dibutyl ether 0.68
    2,6-dimethyl-4-heptanol 0.58
    DEF 6.47
    dimethyl isosorbide 15.29
    tetrachloroethylene 11.11
    eugenol 10.02
    triacetin 7.02
    span 80 6.73
    1,4-butanediol 4.43
    1,1-dichloroethane 4.87
    2-methyl-1-pentanol 1.24
    methyl formate 13.51
    2-methyl-1-butanol 1.32
    n-decane 0.05
    butyronitrile 3.71
    3,7-dimethyl-1-octanol 0.9
    1-chlorooctane 0.34
    1-chlorotetradecane 0.11
    n-nonane 0.04
    undecane 0.03
    tert-butylcyclohexane 0.04
    cyclooctane 0.04
    cyclopentanol 2.48
    tetrahydropyran 5.23
    tert-amyl methyl ether 0.62
    2,5,8-trioxanonane 16.0
    1-hexene 0.18
    2-isopropoxyethanol 7.05
    2,2,2-trifluoroethanol 11.61
    methyl butyrate 3.4

    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