Demissidine

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  • Identifiers

    CAS number
    474-08-8

    Molecular formula
    C27H45NO

    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[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Woody 64.56%
    Earthy 38.57%
    Sweet 37.75%
    Spicy 36.22%
    Herbal 35.43%
    Sandalwood 33.78%
    Floral 33.43%
    Amber 32.58%
    Balsamic 32.53%
    Animal 31.67%

     

    Flavor
    Fruity 40.25%
    Sweet 35.5%
    Fruit 34.15%
    Herbal 32.41%
    Earthy 31.94%
    Herb 30.79%
    Woody 29.5%
    Fir needle 25.31%
    Patchouli 23.84%
    Alkaline 23.36%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.9

    pKa est.
    7.68 (neutral)

    Molecular weight
    399.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    434°C

    Flash point

    • 221.4 ˚C est.

  • Synonyms

    • Demissidine
    • 474-08-8
    • Dihydrosolanidine
    • Solanidan-3beta-ol
    • Solanidan-3-ol, (3beta,5alpha)-
    • (22R,25S)-5alpha-Solanidan-3beta-ol
    • (1S,2R,5S,7S,10S,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]tetracosan-7-ol
    • VG66W0726Y
    • DTXSID801318127
    • NSC-409074
    • (1S,2R,5S,7S,10S,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)tetracosan-7-ol
    • RefChem:131782
    • DTXCID801747916
    • (3 beta,5 alpha)-solanidan-3-ol
    • 207-478-1
    • Solanin D
    • 5alpha-Solanidan-3beta-ol
    • Demissidin
    • Solanine D
    • MFCD00200961
    • (3-beta,5-alpha)-Solanidan-3-ol
    • EINECS 207-478-1
    • NSC 409074
    • (22S,25S)-5alpha-Solanidan-3beta-ol
    • 22R,25S-5alpha-Solanidanine-3beta-ol
    • 5-alpha-Solanidan-3-beta-ol
    • UNII-VG66W0726Y
    • (22S,25S)-5-alpha-Solanidan-3-beta-ol
    • 5alpha-Solanidan-3beta-ol, (22R,25S)-
    • (22S,25S)-5-alpha-Solanidanine-3-beta-ol
    • (3beta,5alpha)-Solanidan-3-ol
    • Solanidan-3-ol, (3-beta,5-alpha)-
    • (22R,25S)-5.alpha.-Solanidan-3.beta.-ol
    • orb1682784
    • SCHEMBL2683829
    • CHEMBL2165408
    • CHEBI:166814
    • HY-N8890
    • LMST01150001
    • AKOS040761609
    • CCG-208467
    • CS-0149304
    • NS00042882
    • SR-05000002229
    • SR-05000002229-2
    • Q27291814
    • 474-08-8

  • Applications

    Demissidine, CAS 474-08-8, is typically regarded as an organic synthesis intermediate and building block, particularly for the preparation of alkaloid derivatives and pharmaceutical-related compounds. In industry, it may be used as a starting material for pharmaceutical and agrochemical applications. It is also considered a reagent for research syntheses to access nitrogen-containing systems and complex heterocyclic rings. Given its tertiary amine character, demissidine may be evaluated for fragrance and personal care applications as an aroma component or precursor for scent development. It can also serve as a building block for polymer and plastic systems in materials research. Use should be in compliance with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19.99
    methanol 12.46
    isopropanol 17.69
    water 1.1
    ethyl acetate 35.22
    n-propanol 25.21
    acetone 45.38
    n-butanol 35.45
    acetonitrile 23.68
    DMF 32.85
    toluene 53.53
    isobutanol 21.16
    1,4-dioxane 77.51
    methyl acetate 22.66
    THF 120.05
    2-butanone 34.13
    n-pentanol 20.55
    sec-butanol 6.57
    n-hexane 1.02
    ethylene glycol 3.71
    NMP 42.48
    cyclohexane 3.25
    DMSO 25.08
    n-butyl acetate 50.65
    n-octanol 16.97
    chloroform 133.75
    n-propyl acetate 30.22
    acetic acid 26.53
    dichloromethane 75.79
    cyclohexanone 81.47
    propylene glycol 3.77
    isopropyl acetate 43.72
    DMAc 43.76
    2-ethoxyethanol 41.87
    isopentanol 34.31
    n-heptane 1.9
    ethyl formate 22.67
    1,2-dichloroethane 44.46
    n-hexanol 31.2
    2-methoxyethanol 49.69
    isobutyl acetate 36.09
    tetrachloromethane 23.38
    n-pentyl acetate 55.62
    transcutol 153.88
    n-heptanol 30.37
    ethylbenzene 15.2
    MIBK 45.23
    2-propoxyethanol 87.53
    tert-butanol 14.51
    MTBE 14.42
    2-butoxyethanol 78.05
    propionic acid 16.65
    o-xylene 25.18
    formic acid 10.1
    diethyl ether 25.7
    m-xylene 39.35
    p-xylene 20.33
    chlorobenzene 58.69
    dimethyl carbonate 23.16
    n-octane 0.76
    formamide 14.95
    cyclopentanone 86.41
    2-pentanone 45.32
    anisole 35.3
    cyclopentyl methyl ether 47.57
    gamma-butyrolactone 80.26
    1-methoxy-2-propanol 46.82
    pyridine 77.38
    3-pentanone 32.47
    furfural 81.59
    n-dodecane 0.63
    diethylene glycol 47.57
    diisopropyl ether 11.7
    tert-amyl alcohol 6.06
    acetylacetone 64.22
    n-hexadecane 0.81
    acetophenone 43.2
    methyl propionate 30.77
    isopentyl acetate 61.26
    trichloroethylene 104.21
    n-nonanol 20.74
    cyclohexanol 23.49
    benzyl alcohol 37.85
    2-ethylhexanol 21.91
    isooctanol 27.53
    dipropyl ether 24.35
    1,2-dichlorobenzene 51.84
    ethyl lactate 22.43
    propylene carbonate 47.21
    n-methylformamide 21.22
    2-pentanol 14.42
    n-pentane 1.76
    1-propoxy-2-propanol 61.36
    1-methoxy-2-propyl acetate 84.46
    2-(2-methoxypropoxy) propanol 49.54
    mesitylene 21.31
    ε-caprolactone 69.01
    p-cymene 17.57
    epichlorohydrin 90.85
    1,1,1-trichloroethane 45.98
    2-aminoethanol 10.4
    morpholine-4-carbaldehyde 74.12
    sulfolane 64.17
    2,2,4-trimethylpentane 1.1
    2-methyltetrahydrofuran 41.57
    n-hexyl acetate 49.98
    isooctane 1.5
    2-(2-butoxyethoxy)ethanol 73.49
    sec-butyl acetate 26.99
    tert-butyl acetate 42.77
    decalin 2.06
    glycerin 11.27
    diglyme 134.6
    acrylic acid 17.9
    isopropyl myristate 19.68
    n-butyric acid 49.01
    acetyl acetate 40.68
    di(2-ethylhexyl) phthalate 28.58
    ethyl propionate 26.82
    nitromethane 46.23
    1,2-diethoxyethane 48.02
    benzonitrile 47.87
    trioctyl phosphate 19.76
    1-bromopropane 21.9
    gamma-valerolactone 150.23
    n-decanol 13.13
    triethyl phosphate 22.7
    4-methyl-2-pentanol 17.22
    propionitrile 26.71
    vinylene carbonate 59.03
    1,1,2-trichlorotrifluoroethane 63.93
    DMS 33.45
    cumene 12.58
    2-octanol 13.76
    2-hexanone 27.74
    octyl acetate 25.54
    limonene 16.42
    1,2-dimethoxyethane 60.27
    ethyl orthosilicate 24.81
    tributyl phosphate 19.34
    diacetone alcohol 40.86
    N,N-dimethylaniline 22.84
    acrylonitrile 32.3
    aniline 50.53
    1,3-propanediol 29.0
    bromobenzene 59.56
    dibromomethane 52.74
    1,1,2,2-tetrachloroethane 73.3
    2-methyl-cyclohexyl acetate 39.77
    tetrabutyl urea 23.78
    diisobutyl methanol 14.77
    2-phenylethanol 54.0
    styrene 17.75
    dioctyl adipate 30.74
    dimethyl sulfate 29.57
    ethyl butyrate 38.99
    methyl lactate 21.55
    butyl lactate 46.97
    diethyl carbonate 27.31
    propanediol butyl ether 41.09
    triethyl orthoformate 39.24
    p-tert-butyltoluene 16.05
    methyl 4-tert-butylbenzoate 55.65
    morpholine 66.89
    tert-butylamine 8.51
    n-dodecanol 8.06
    dimethoxymethane 66.94
    ethylene carbonate 53.63
    cyrene 48.25
    2-ethoxyethyl acetate 81.63
    2-ethylhexyl acetate 48.17
    1,2,4-trichlorobenzene 63.8
    4-methylpyridine 70.44
    dibutyl ether 14.52
    2,6-dimethyl-4-heptanol 14.77
    DEF 33.63
    dimethyl isosorbide 82.53
    tetrachloroethylene 57.25
    eugenol 58.77
    triacetin 54.36
    span 80 41.21
    1,4-butanediol 11.97
    1,1-dichloroethane 40.66
    2-methyl-1-pentanol 19.19
    methyl formate 17.84
    2-methyl-1-butanol 21.38
    n-decane 1.41
    butyronitrile 32.44
    3,7-dimethyl-1-octanol 19.17
    1-chlorooctane 7.87
    1-chlorotetradecane 2.59
    n-nonane 1.07
    undecane 0.9
    tert-butylcyclohexane 1.67
    cyclooctane 1.61
    cyclopentanol 18.15
    tetrahydropyran 58.71
    tert-amyl methyl ether 10.67
    2,5,8-trioxanonane 76.75
    1-hexene 4.16
    2-isopropoxyethanol 34.84
    2,2,2-trifluoroethanol 20.47
    methyl butyrate 31.08

    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