Tomatid-3-one

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  • Identifiers

    CAS number
    6870-84-4

    Molecular formula
    C27H43NO2

    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(CCC(=O)C6)C)C)C)NC1

    Safety labels

  • Odor profile

    Fragrance
    Woody 63.05%
    Spicy 39.7%
    Fresh 36.96%
    Herbal 34.75%
    Earthy 34.39%
    Fruity 33.01%
    Animal 31.26%
    Amber 31.09%
    Cedar 29.32%
    Floral 28.43%

     

    Flavor
    Bitter 37.36%
    Fruity 34.03%
    Earthy 31.91%
    Fruit 29.42%
    Spicy 29.22%
    Herbal 27.29%
    Herb 25.44%
    Sweet 24.64%
    Cedarleaf 23.5%
    Beet 23.47%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.8

    pKa est.
    7.1 (neutral)

    Molecular weight
    413.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    421°C

    Flash point

    • 204.23 ˚C est.

  • Synonyms

    • tomatid-3-one
    • CHEMBL3302046
    • (25S)-5alpha-Spirosolan-3-one
    • DTXSID301307573
    • (5I+/-,22I(2),25S)-Spirosolan-3-one
    • 6870-84-4
    • 6870-84-4

  • Applications

    Tomatid-3-one (CAS 6870-84-4) is a steroidal alkaloid-derived ketone that is typically used as an intermediate in the synthesis of steroidal alkaloids and related derivatives; it serves as a structural scaffold for developing bioactive derivatives and is employed as a building block in organic synthesis and medicinal chemistry research; in pharmaceutical and agrochemical R&D, it may be used as a starting material to explore activity and structure–activity relationships; it can also function as an analytical standard or reference material for method development and quality control; its use and limitations are subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.23
    methanol 8.73
    isopropanol 7.47
    water 0.91
    ethyl acetate 27.32
    n-propanol 13.16
    acetone 27.13
    n-butanol 19.22
    acetonitrile 27.08
    DMF 23.81
    toluene 40.73
    isobutanol 10.51
    1,4-dioxane 44.9
    methyl acetate 17.83
    THF 66.82
    2-butanone 25.43
    n-pentanol 16.09
    sec-butanol 3.01
    n-hexane 0.46
    ethylene glycol 3.43
    NMP 47.88
    cyclohexane 1.47
    DMSO 18.52
    n-butyl acetate 31.1
    n-octanol 10.51
    chloroform 110.45
    n-propyl acetate 23.44
    acetic acid 29.82
    dichloromethane 63.39
    cyclohexanone 65.19
    propylene glycol 3.01
    isopropyl acetate 29.46
    DMAc 42.53
    2-ethoxyethanol 32.96
    isopentanol 18.31
    n-heptane 0.66
    ethyl formate 19.58
    1,2-dichloroethane 33.44
    n-hexanol 19.57
    2-methoxyethanol 32.86
    isobutyl acetate 26.07
    tetrachloromethane 15.53
    n-pentyl acetate 34.5
    transcutol 87.73
    n-heptanol 18.66
    ethylbenzene 12.32
    MIBK 30.86
    2-propoxyethanol 62.9
    tert-butanol 5.18
    MTBE 4.9
    2-butoxyethanol 53.39
    propionic acid 14.92
    o-xylene 18.61
    formic acid 13.51
    diethyl ether 10.92
    m-xylene 27.81
    p-xylene 16.9
    chlorobenzene 53.74
    dimethyl carbonate 19.84
    n-octane 0.28
    formamide 19.64
    cyclopentanone 64.45
    2-pentanone 32.2
    anisole 29.42
    cyclopentyl methyl ether 30.08
    gamma-butyrolactone 70.4
    1-methoxy-2-propanol 30.17
    pyridine 70.23
    3-pentanone 25.14
    furfural 80.91
    n-dodecane 0.4
    diethylene glycol 36.77
    diisopropyl ether 5.22
    tert-amyl alcohol 2.91
    acetylacetone 47.61
    n-hexadecane 0.51
    acetophenone 41.38
    methyl propionate 23.93
    isopentyl acetate 35.96
    trichloroethylene 87.56
    n-nonanol 13.17
    cyclohexanol 13.52
    benzyl alcohol 34.7
    2-ethylhexanol 13.49
    isooctanol 16.37
    dipropyl ether 11.19
    1,2-dichlorobenzene 48.4
    ethyl lactate 20.08
    propylene carbonate 43.72
    n-methylformamide 21.37
    2-pentanol 6.78
    n-pentane 0.58
    1-propoxy-2-propanol 38.41
    1-methoxy-2-propyl acetate 54.33
    2-(2-methoxypropoxy) propanol 35.56
    mesitylene 13.78
    ε-caprolactone 58.88
    p-cymene 11.15
    epichlorohydrin 69.24
    1,1,1-trichloroethane 33.95
    2-aminoethanol 9.03
    morpholine-4-carbaldehyde 66.4
    sulfolane 58.73
    2,2,4-trimethylpentane 0.48
    2-methyltetrahydrofuran 24.06
    n-hexyl acetate 32.81
    isooctane 0.61
    2-(2-butoxyethoxy)ethanol 49.16
    sec-butyl acetate 19.63
    tert-butyl acetate 26.44
    decalin 1.34
    glycerin 9.67
    diglyme 84.81
    acrylic acid 18.88
    isopropyl myristate 14.08
    n-butyric acid 40.16
    acetyl acetate 34.99
    di(2-ethylhexyl) phthalate 23.25
    ethyl propionate 22.1
    nitromethane 49.55
    1,2-diethoxyethane 23.98
    benzonitrile 49.89
    trioctyl phosphate 15.39
    1-bromopropane 13.81
    gamma-valerolactone 122.01
    n-decanol 8.58
    triethyl phosphate 17.0
    4-methyl-2-pentanol 9.33
    propionitrile 23.87
    vinylene carbonate 57.45
    1,1,2-trichlorotrifluoroethane 56.09
    DMS 26.4
    cumene 9.88
    2-octanol 7.6
    2-hexanone 22.91
    octyl acetate 18.02
    limonene 10.26
    1,2-dimethoxyethane 36.85
    ethyl orthosilicate 17.06
    tributyl phosphate 15.2
    diacetone alcohol 27.16
    N,N-dimethylaniline 18.99
    acrylonitrile 33.85
    aniline 40.21
    1,3-propanediol 19.81
    bromobenzene 54.62
    dibromomethane 40.26
    1,1,2,2-tetrachloroethane 59.0
    2-methyl-cyclohexyl acetate 28.85
    tetrabutyl urea 19.33
    diisobutyl methanol 7.79
    2-phenylethanol 43.7
    styrene 15.55
    dioctyl adipate 23.72
    dimethyl sulfate 26.26
    ethyl butyrate 25.92
    methyl lactate 19.42
    butyl lactate 32.1
    diethyl carbonate 19.24
    propanediol butyl ether 28.61
    triethyl orthoformate 24.33
    p-tert-butyltoluene 9.68
    methyl 4-tert-butylbenzoate 42.56
    morpholine 41.9
    tert-butylamine 3.23
    n-dodecanol 5.49
    dimethoxymethane 38.68
    ethylene carbonate 49.74
    cyrene 44.93
    2-ethoxyethyl acetate 52.89
    2-ethylhexyl acetate 29.28
    1,2,4-trichlorobenzene 56.83
    4-methylpyridine 65.38
    dibutyl ether 7.39
    2,6-dimethyl-4-heptanol 7.79
    DEF 27.61
    dimethyl isosorbide 61.89
    tetrachloroethylene 46.07
    eugenol 48.05
    triacetin 42.36
    span 80 31.64
    1,4-butanediol 11.22
    1,1-dichloroethane 28.1
    2-methyl-1-pentanol 13.76
    methyl formate 15.49
    2-methyl-1-butanol 11.23
    n-decane 0.76
    butyronitrile 26.29
    3,7-dimethyl-1-octanol 11.41
    1-chlorooctane 4.72
    1-chlorotetradecane 1.84
    n-nonane 0.51
    undecane 0.53
    tert-butylcyclohexane 0.95
    cyclooctane 0.73
    cyclopentanol 11.31
    tetrahydropyran 29.95
    tert-amyl methyl ether 4.74
    2,5,8-trioxanonane 52.93
    1-hexene 2.64
    2-isopropoxyethanol 26.21
    2,2,2-trifluoroethanol 22.83
    methyl butyrate 25.41

    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