Digitoxigenin

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  • Identifiers

    CAS number
    143-62-4

    Molecular formula
    C23H34O4

    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)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Woody 66.72%
    Spicy 42.74%
    Balsamic 41.82%
    Sweet 38.22%
    Herbal 37.68%
    Cedar 34.13%
    Fresh 34.05%
    Amber 32.48%
    Camphoreous 31.41%
    Mint 30.92%

     

    Flavor
    Bitter 53.78%
    Fatty 29.46%
    Fresh 24.73%
    Cedarleaf 23.47%
    Spicy 23.41%
    Beet 23.11%
    Soil 23.02%
    Earthy 22.6%
    Minty 22.6%
    Ripe apricot 22.38%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.16 (neutral)

    Molecular weight
    374.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    161°C

    Flash point

    • 245.91 ˚C est.

  • Synonyms

    • Digitoxigenin
    • 143-62-4
    • Cerberigenin
    • Echujetin
    • Evonogenin
    • Thevetigenin
    • S63WOD4VOL
    • 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-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,14-Dihydroxy-5beta-card-20(22)-enolide
    • NSC-407806
    • delta20:22-3,14,21-Trihydroxynorcholenic acid lactone
    • CHEBI:42219
    • DTXSID80162276
    • 3-beta,14beta-dihydroxy-5-beta-card-20(22)-enolide
    • Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5beta)-
    • 3-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-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
    • RefChem:388929
    • DTXCID6084767
    • 205-603-4
    • Digitoxigenine
    • MLS002153810
    • MFCD00003687
    • NSC 407806
    • SMR001233182
    • DTX
    • 3.beta.,14-Dihydroxy-5.beta.-card-20(22)-enolide
    • .delta.20:22-3,14,21-Trihydroxynorcholenic acid lactone
    • Card-20(22)-enolide, 3,14-dihydroxy-, (3.beta.,5.beta.)-
    • 3b,14-Dihydroxy-5b-card-20(22)-enolide
    • MLS002701726
    • UNII-S63WOD4VOL
    • (+)-DIGITOXIGENIN
    • Cerberigenin;
    • Thevetigenin;
    • NSC407806
    • 1lnm
    • 4-(3,14-DIHYDROXY-10,13-DIMETHYL-HEXADECAHYDRO-CYCLOPENTA[A]PHENANTHREN-17-YL)-5H-FURAN-2-ONE
    • Digitoxigenin; (+)-Digitoxigenin; NSC 407806; Card-20(22)-enolide, 3,14-dihydroxy-, (3beta,5beta)-; 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy- (6CI,7CI,8CI); Delta20:22-3,14,21-Trihydroxynorcholenic acid lactone
    • Prestwick_169
    • EINECS 205-603-4
    • BRN 0095448
    • 3-beta,14-Dioxy-carden-(20:22)-olid
    • 3-beta,14-Dioxy-digen-(20:22)-olid
    • Cardogenen-(20:22)-diol-(3-beta,14)
    • Prestwick0_000436
    • Prestwick1_000436
    • Prestwick2_000436
    • Prestwick3_000436
    • DIGITOXIGENIN [MI]
    • CHEMBL1453
    • 3-beta,14-Dioxy-digen-(20:22)-olid [German]
    • SCHEMBL61224
    • BSPBio_000452
    • 3-beta,14-Dihydroxy-5-beta-card-20(22)-enolide
    • 3-beta,14-Dioxy-carden-(20:22)-olid [German]
    • 5-18-03-00348 (Beilstein Handbook Reference)
    • Cardogenen-(20:22)-diol-(3-beta,14) [German]
    • SPBio_002391
    • BPBio1_000498
    • BDBM66977
    • cid_4369270
    • 3-beta,14-Dihydroxy-5-beta,14-beta-card-20(22)-enolide
    • Card-20(22)-enolide, 3,14-dihydroxy-, (3-beta,5-beta)-
    • delta-sup(20:22)-3,14,21-Trihydroxynorcholenic acid lactone
    • delta-sup(20:22)-3,14,21-Trihydroxynorcholenicacid lactone
    • HMS1569G14
    • HMS2096G14
    • HMS2231J22
    • HMS3713G14
    • LMST01120001
    • AKOS015915862
    • CCG-220436
    • DB04177
    • FD11670
    • 5b,20(22)-Cardenolide-3?,14-diol
    • NCGC00179555-01
    • 4-((3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one
    • AC-38163
    • 3-.beta.,14-Dioxy-digen-(20:22)-olid
    • 3b,14-Dihydroxy-5b,20(22)-cardenolide,
    • 3b,14b-dihydroxy-5b-carda-20(22)-enolid
    • D0541
    • NS00009205
    • Cardogenen-(20:22)-diol-(3-.beta.,14)
    • 5.beta.-Card-20(22)-enolide,14-dihydroxy-
    • A12049
    • 3-BETA, 14-BETA-CARD-20(22)-ENOLIDE
    • F801786
    • Q411469
    • SR-01000841188
    • 5beta-Card-20(22)-enolide, 3beta,14-dihydroxy-
    • SR-01000841188-2
    • 3,14,21-Trihydroxy-20(22)-norcholenic acid lactone
    • BRD-K18518344-001-03-5
    • BRD-K18518344-001-15-9
    • .delta.20:22-3,21-Trihydroxynorcholenic acid lactone
    • 5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy
    • 5.beta.-Card-20(22)-enolide, 3.beta.,14-dihydroxy-
    • WLN: L E5 B666TJ A1 E1 F- DT5OV CUTJ IQ OQ
    • (3alpha,5beta,8alpha)-3,14-dihydroxycard-20(22)-enolide
    • 5-beta-CARD-20(22)-ENOLIDE, 3-beta,14-DIHYDROXY-
    • .delta.-sup(20:22)-3,21-Trihydroxynorcholenic acid lactone
    • 3,14-Dihydroxycard-20(22)-enolide, (3.beta.,5.beta.)- #
    • Card-20(22)-enolide,14-dihydroxy-, (3.beta.,5.beta.)-
    • .DELTA.-sup(20:22)-3,14,21-Trihydroxynorcholenicacid lactone
    • 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,14-bis(oxidanyl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
    • 143-62-4

  • Applications

    Digitoxigenin (CAS 143-62-4) is a steroidal aglycone derived from digitoxin/digoxin and is primarily used as an intermediate in the synthesis of cardiac glycosides; it is also employed as a starting material for semi synthetic derivatives of cardiac glycosides and for steroidal chemistry in pharmaceutical research. In analytical chemistry, it serves as a reference standard for chromatographic and spectroscopic characterization of digitoxigenin-containing glycosides. Additionally, digitoxigenin is used in natural product research and as a reference reagent in academic and industrial studies related to pharmaceutical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.2
    methanol 30.18
    isopropanol 13.26
    water 0.19
    ethyl acetate 13.39
    n-propanol 15.09
    acetone 31.74
    n-butanol 14.85
    acetonitrile 14.31
    DMF 79.01
    toluene 12.52
    isobutanol 7.48
    1,4-dioxane 44.07
    methyl acetate 9.51
    THF 101.34
    2-butanone 13.81
    n-pentanol 5.53
    sec-butanol 2.12
    n-hexane 0.11
    ethylene glycol 4.96
    NMP 17.13
    cyclohexane 0.38
    DMSO 48.51
    n-butyl acetate 10.37
    n-octanol 4.04
    chloroform 50.35
    n-propyl acetate 8.1
    acetic acid 17.42
    dichloromethane 25.7
    cyclohexanone 29.12
    propylene glycol 4.38
    isopropyl acetate 14.59
    DMAc 35.95
    2-ethoxyethanol 25.34
    isopentanol 11.08
    n-heptane 0.17
    ethyl formate 9.07
    1,2-dichloroethane 13.13
    n-hexanol 9.06
    2-methoxyethanol 65.05
    isobutyl acetate 7.87
    tetrachloromethane 4.94
    n-pentyl acetate 11.73
    transcutol 59.61
    n-heptanol 7.4
    ethylbenzene 3.52
    MIBK 16.5
    2-propoxyethanol 54.95
    tert-butanol 9.96
    MTBE 3.5
    2-butoxyethanol 29.98
    propionic acid 7.26
    o-xylene 5.28
    formic acid 12.05
    diethyl ether 7.45
    m-xylene 8.45
    p-xylene 4.74
    chlorobenzene 13.13
    dimethyl carbonate 15.9
    n-octane 0.12
    formamide 23.22
    cyclopentanone 40.17
    2-pentanone 18.0
    anisole 13.99
    cyclopentyl methyl ether 14.49
    gamma-butyrolactone 34.59
    1-methoxy-2-propanol 53.01
    pyridine 34.47
    3-pentanone 10.46
    furfural 37.06
    n-dodecane 0.11
    diethylene glycol 45.48
    diisopropyl ether 2.38
    tert-amyl alcohol 2.11
    acetylacetone 37.55
    n-hexadecane 0.14
    acetophenone 15.47
    methyl propionate 13.33
    isopentyl acetate 12.52
    trichloroethylene 39.78
    n-nonanol 5.08
    cyclohexanol 5.67
    benzyl alcohol 15.91
    2-ethylhexanol 4.06
    isooctanol 6.0
    dipropyl ether 4.67
    1,2-dichlorobenzene 12.04
    ethyl lactate 9.18
    propylene carbonate 16.15
    n-methylformamide 30.0
    2-pentanol 3.85
    n-pentane 0.17
    1-propoxy-2-propanol 28.98
    1-methoxy-2-propyl acetate 29.6
    2-(2-methoxypropoxy) propanol 19.89
    mesitylene 4.55
    ε-caprolactone 19.07
    p-cymene 2.94
    epichlorohydrin 43.12
    1,1,1-trichloroethane 11.69
    2-aminoethanol 11.99
    morpholine-4-carbaldehyde 47.57
    sulfolane 35.03
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 11.43
    n-hexyl acetate 11.6
    isooctane 0.18
    2-(2-butoxyethoxy)ethanol 30.06
    sec-butyl acetate 6.18
    tert-butyl acetate 15.85
    decalin 0.29
    glycerin 15.5
    diglyme 55.81
    acrylic acid 9.42
    isopropyl myristate 4.59
    n-butyric acid 19.04
    acetyl acetate 17.43
    di(2-ethylhexyl) phthalate 8.09
    ethyl propionate 8.35
    nitromethane 39.74
    1,2-diethoxyethane 14.0
    benzonitrile 16.78
    trioctyl phosphate 5.61
    1-bromopropane 4.13
    gamma-valerolactone 74.93
    n-decanol 3.13
    triethyl phosphate 6.01
    4-methyl-2-pentanol 5.01
    propionitrile 13.11
    vinylene carbonate 22.33
    1,1,2-trichlorotrifluoroethane 33.59
    DMS 13.12
    cumene 2.47
    2-octanol 2.97
    2-hexanone 8.28
    octyl acetate 5.88
    limonene 2.68
    1,2-dimethoxyethane 42.58
    ethyl orthosilicate 5.94
    tributyl phosphate 5.05
    diacetone alcohol 22.53
    N,N-dimethylaniline 8.45
    acrylonitrile 21.73
    aniline 17.06
    1,3-propanediol 29.8
    bromobenzene 12.09
    dibromomethane 13.1
    1,1,2,2-tetrachloroethane 26.96
    2-methyl-cyclohexyl acetate 9.23
    tetrabutyl urea 7.92
    diisobutyl methanol 3.22
    2-phenylethanol 21.44
    styrene 4.32
    dioctyl adipate 8.23
    dimethyl sulfate 21.05
    ethyl butyrate 8.56
    methyl lactate 16.79
    butyl lactate 14.63
    diethyl carbonate 6.45
    propanediol butyl ether 18.74
    triethyl orthoformate 8.72
    p-tert-butyltoluene 2.94
    methyl 4-tert-butylbenzoate 19.42
    morpholine 41.46
    tert-butylamine 3.18
    n-dodecanol 1.86
    dimethoxymethane 83.03
    ethylene carbonate 18.97
    cyrene 22.09
    2-ethoxyethyl acetate 22.94
    2-ethylhexyl acetate 8.16
    1,2,4-trichlorobenzene 15.29
    4-methylpyridine 25.89
    dibutyl ether 2.97
    2,6-dimethyl-4-heptanol 3.22
    DEF 13.4
    dimethyl isosorbide 34.88
    tetrachloroethylene 19.77
    eugenol 23.6
    triacetin 17.09
    span 80 15.21
    1,4-butanediol 7.15
    1,1-dichloroethane 11.77
    2-methyl-1-pentanol 3.79
    methyl formate 18.97
    2-methyl-1-butanol 4.68
    n-decane 0.24
    butyronitrile 12.84
    3,7-dimethyl-1-octanol 4.09
    1-chlorooctane 1.35
    1-chlorotetradecane 0.48
    n-nonane 0.18
    undecane 0.16
    tert-butylcyclohexane 0.23
    cyclooctane 0.19
    cyclopentanol 6.55
    tetrahydropyran 18.82
    tert-amyl methyl ether 2.18
    2,5,8-trioxanonane 34.95
    1-hexene 0.63
    2-isopropoxyethanol 15.63
    2,2,2-trifluoroethanol 10.72
    methyl butyrate 9.85

    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