Solanidine

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  • Identifiers

    CAS number
    80-78-4

    Molecular formula
    C27H43NO

    SMILES
    C[C@H]1CC[C@@H]2[C@H]([C@H]3[C@@H](N2C1)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O)C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 63.25%
    Spicy 37.24%
    Earthy 36.81%
    Floral 34.15%
    Sweet 33.58%
    Sandalwood 32.72%
    Amber 32.25%
    Animal 31.74%
    Herbal 31.44%
    Balsamic 30.62%

     

    Flavor
    Fruity 39.26%
    Fruit 33.11%
    Herbal 31.47%
    Sweet 31.05%
    Herb 30.66%
    Earthy 30.13%
    Bitter 29.79%
    Woody 27.89%
    Fir needle 24.96%
    Wood 23.77%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    7.74 (neutral)

    Molecular weight
    397.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    459°C

    Melting point expt.

    • 218.5 °C

    Flash point

    • 219.93 ˚C est.

  • Synonyms

    • Solanidine
    • 80-78-4
    • Solatubine
    • Solanidin
    • Solatubin
    • Solanid-5-en-3beta-ol
    • 3-beta-Solanid-5-en-3-ol
    • Solanid-5-en-3-beta-ol
    • Solanid-5-en-3-ol, (3beta)-
    • W7801OHM8B
    • DTXSID701018960
    • NSC-76025
    • (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.02,11.05,10.015,23.017,22]tetracos-4-en-7-ol
    • (3beta)-solanid-5-en-3-ol
    • CHEBI:28374
    • (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-ol
    • RefChem:184205
    • DTXCID801476971
    • 201-309-5
    • 22R,25S-Solanidanine
    • 22R,25S-Solanidine
    • Solanid-5-en-3-ol, (3.beta.)-
    • NSC76025
    • MFCD00056839
    • NSC 76025
    • Solanid-5-en-3.beta.-ol
    • Solanid-5-en-3-ol
    • CCRIS 6508
    • EINECS 201-309-5
    • BRN 0045370
    • UNII-W7801OHM8B
    • C27H43NO
    • Solanid-5-en-3-ol, (3-beta)-
    • Solanid-5-en-3b-ol
    • SOLANIDINE [MI]
    • 4-21-00-01398 (Beilstein Handbook Reference)
    • SCHEMBL336752
    • orb1708483
    • Solanid-5-en-3beta-ol(8CI)
    • CHEMBL1980466
    • GTPL12500
    • 3-b-Solanid-5-en-3-ol(9cl)
    • 3-beta-Solanid-5-en-3-ol(9cl)
    • HY-N7271
    • Solanidine, >=97.0% (HPLC)
    • LMST01150007
    • AKOS040738795
    • EBC-618091
    • FS76516
    • solanid-5-en-3-ol (ACD/Name 4.0)
    • DA-67683
    • MS-26717
    • NCI60_041673
    • CS-0111098
    • C06543
    • G12145
    • Q3489153
    • (1S,2S,7S,10R,11S,14S,15R,16S,17R,20S,23S)-10,14,16,20-tetramethyl-22-azahexacyclo[12.10.0.0^{2,11}.0^{5,10}.0^{15,23}.0^{17,22}]tetracos-4-en-7-ol
    • 80-78-4

  • Applications

    Solanidine (CAS 80-78-4) is a steroidal alkaloid primarily used as a chemical intermediate and building block in steroidal synthesis for pharmaceutical scaffolds. It is commonly evaluated as a starting material for semisynthetic derivatives and natural-product–based frameworks, including routes to other steroidal alkaloids and related heterocycles. In research settings, it serves as a reagent and analytical reference for characterizing Solanaceae-derived metabolites. It is also explored as a precursor for conversion to aglycone forms of glycoalkaloids and as a potential lead in exploratory agrochemical research. Additionally, solanidine may be used as a component in plant extract characterization and as a quantitative standard in quality control of botanical materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.2
    methanol 6.64
    isopropanol 7.17
    water 0.41
    ethyl acetate 17.78
    n-propanol 12.14
    acetone 18.81
    n-butanol 19.18
    acetonitrile 10.81
    DMF 15.06
    toluene 35.12
    isobutanol 10.93
    1,4-dioxane 36.88
    methyl acetate 10.78
    THF 38.8
    2-butanone 17.37
    n-pentanol 13.36
    sec-butanol 2.97
    n-hexane 0.57
    ethylene glycol 1.97
    NMP 24.39
    cyclohexane 1.83
    DMSO 10.44
    n-butyl acetate 26.83
    n-octanol 11.02
    chloroform 78.03
    n-propyl acetate 16.6
    acetic acid 13.6
    dichloromethane 40.98
    cyclohexanone 44.33
    propylene glycol 1.84
    isopropyl acetate 20.91
    DMAc 24.3
    2-ethoxyethanol 24.69
    isopentanol 19.99
    n-heptane 1.1
    ethyl formate 11.33
    1,2-dichloroethane 22.85
    n-hexanol 20.21
    2-methoxyethanol 25.55
    isobutyl acetate 20.72
    tetrachloromethane 13.34
    n-pentyl acetate 33.11
    transcutol 97.36
    n-heptanol 20.74
    ethylbenzene 10.32
    MIBK 24.78
    2-propoxyethanol 55.2
    tert-butanol 5.74
    MTBE 6.07
    2-butoxyethanol 52.55
    propionic acid 8.4
    o-xylene 16.98
    formic acid 5.93
    diethyl ether 11.75
    m-xylene 25.54
    p-xylene 13.81
    chlorobenzene 36.34
    dimethyl carbonate 12.45
    n-octane 0.41
    formamide 8.49
    cyclopentanone 38.98
    2-pentanone 23.45
    anisole 24.29
    cyclopentyl methyl ether 22.13
    gamma-butyrolactone 35.47
    1-methoxy-2-propanol 23.99
    pyridine 47.4
    3-pentanone 18.5
    furfural 45.38
    n-dodecane 0.4
    diethylene glycol 27.54
    diisopropyl ether 5.78
    tert-amyl alcohol 2.98
    acetylacetone 31.02
    n-hexadecane 0.52
    acetophenone 29.33
    methyl propionate 16.16
    isopentyl acetate 34.54
    trichloroethylene 58.12
    n-nonanol 14.02
    cyclohexanol 12.12
    benzyl alcohol 25.8
    2-ethylhexanol 14.6
    isooctanol 18.43
    dipropyl ether 13.54
    1,2-dichlorobenzene 33.36
    ethyl lactate 13.4
    propylene carbonate 22.59
    n-methylformamide 10.39
    2-pentanol 7.17
    n-pentane 0.99
    1-propoxy-2-propanol 37.28
    1-methoxy-2-propyl acetate 48.49
    2-(2-methoxypropoxy) propanol 35.08
    mesitylene 13.59
    ε-caprolactone 36.72
    p-cymene 11.67
    epichlorohydrin 42.49
    1,1,1-trichloroethane 24.42
    2-aminoethanol 5.7
    morpholine-4-carbaldehyde 44.04
    sulfolane 29.72
    2,2,4-trimethylpentane 0.63
    2-methyltetrahydrofuran 15.91
    n-hexyl acetate 30.56
    isooctane 0.84
    2-(2-butoxyethoxy)ethanol 49.81
    sec-butyl acetate 14.38
    tert-butyl acetate 20.94
    decalin 1.33
    glycerin 6.18
    diglyme 86.04
    acrylic acid 9.15
    isopropyl myristate 12.74
    n-butyric acid 25.58
    acetyl acetate 20.49
    di(2-ethylhexyl) phthalate 20.7
    ethyl propionate 14.93
    nitromethane 22.93
    1,2-diethoxyethane 26.45
    benzonitrile 31.69
    trioctyl phosphate 13.64
    1-bromopropane 12.48
    gamma-valerolactone 77.32
    n-decanol 8.87
    triethyl phosphate 14.08
    4-methyl-2-pentanol 9.95
    propionitrile 15.98
    vinylene carbonate 31.77
    1,1,2-trichlorotrifluoroethane 37.19
    DMS 20.13
    cumene 8.44
    2-octanol 8.66
    2-hexanone 16.85
    octyl acetate 16.41
    limonene 10.51
    1,2-dimethoxyethane 31.98
    ethyl orthosilicate 15.86
    tributyl phosphate 12.48
    diacetone alcohol 21.37
    N,N-dimethylaniline 16.13
    acrylonitrile 18.85
    aniline 31.4
    1,3-propanediol 14.83
    bromobenzene 38.07
    dibromomethane 28.67
    1,1,2,2-tetrachloroethane 40.96
    2-methyl-cyclohexyl acetate 25.6
    tetrabutyl urea 16.51
    diisobutyl methanol 9.3
    2-phenylethanol 37.82
    styrene 11.89
    dioctyl adipate 20.34
    dimethyl sulfate 15.48
    ethyl butyrate 21.53
    methyl lactate 11.73
    butyl lactate 29.29
    diethyl carbonate 15.61
    propanediol butyl ether 26.43
    triethyl orthoformate 23.54
    p-tert-butyltoluene 10.43
    methyl 4-tert-butylbenzoate 37.21
    morpholine 31.85
    tert-butylamine 4.01
    n-dodecanol 5.46
    dimethoxymethane 30.91
    ethylene carbonate 28.18
    cyrene 33.87
    2-ethoxyethyl acetate 49.36
    2-ethylhexyl acetate 28.48
    1,2,4-trichlorobenzene 40.61
    4-methylpyridine 43.68
    dibutyl ether 8.27
    2,6-dimethyl-4-heptanol 9.3
    DEF 19.06
    dimethyl isosorbide 52.32
    tetrachloroethylene 33.32
    eugenol 43.79
    triacetin 34.52
    span 80 28.46
    1,4-butanediol 6.83
    1,1-dichloroethane 20.29
    2-methyl-1-pentanol 12.99
    methyl formate 8.24
    2-methyl-1-butanol 11.92
    n-decane 0.89
    butyronitrile 18.34
    3,7-dimethyl-1-octanol 12.51
    1-chlorooctane 4.9
    1-chlorotetradecane 1.68
    n-nonane 0.64
    undecane 0.57
    tert-butylcyclohexane 1.04
    cyclooctane 0.95
    cyclopentanol 7.79
    tetrahydropyran 25.14
    tert-amyl methyl ether 5.01
    2,5,8-trioxanonane 54.97
    1-hexene 2.42
    2-isopropoxyethanol 21.25
    2,2,2-trifluoroethanol 10.36
    methyl butyrate 17.25

    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