Smilagenone

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  • Identifiers

    CAS number
    512-07-2

    Molecular formula
    C27H42O3

    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)OC1

    Safety labels

  • Odor profile

    Fragrance
    Woody 74.17%
    Herbal 44.71%
    Fresh 42.97%
    Spicy 40.8%
    Fruity 39.8%
    Amber 38.95%
    Cedar 37.12%
    Floral 35.58%
    Earthy 33.58%
    Dry 32.0%

     

    Flavor
    Earthy 36.32%
    Spicy 32.46%
    Fruity 31.84%
    Bitter 29.62%
    Fruit 28.34%
    Herbal 26.97%
    Fresh 26.22%
    Minty 25.55%
    Sweet 24.68%
    Herb 24.14%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.1

    pKa est.
    6.57 (neutral)

    Molecular weight
    414.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    404°C

    Flash point

    • 198.28 ˚C est.

  • Synonyms

    • Smilagenone
    • Sarsasapogenone
    • 512-07-2
    • DTXSID401318294
    • (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-one
    • (1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icosane-6,2'-oxane)-16-one
    • RefChem:931870
    • DTXCID601748106
    • SCHEMBL31403374
    • (25R)-5beta-Spirostan-3-one
    • CHEBI:172656
    • Spirostan-3-one, (5beta,25R)-
    • 512-07-2

  • Applications

    Smilagenone (CAS 512-07-2) is primarily considered for fragrance-related applications, where it can serve as an odorant or component of perfumery formulations. It may be used in cosmetics and personal care products to impart or modify scent, and in household and cleaning formulations as a fragrance ingredient. In industrial manufacturing, it can be evaluated as an intermediate for the synthesis of related fragrance compounds. It may also be explored in flavor applications where permitted, as a contributing aroma component under controlled formulations. Some evaluations consider it for use in coatings and inks as a fragrance additive, or as a processing aid for scent release in consumer products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.15
    methanol 8.41
    isopropanol 9.71
    water 0.64
    ethyl acetate 49.96
    n-propanol 17.62
    acetone 43.85
    n-butanol 27.46
    acetonitrile 65.49
    DMF 30.46
    toluene 100.95
    isobutanol 14.7
    1,4-dioxane 76.86
    methyl acetate 31.22
    THF 123.05
    2-butanone 42.91
    n-pentanol 23.22
    sec-butanol 4.16
    n-hexane 1.01
    ethylene glycol 2.92
    NMP 69.38
    cyclohexane 4.02
    DMSO 26.06
    n-butyl acetate 48.08
    n-octanol 12.85
    chloroform 195.24
    n-propyl acetate 39.34
    acetic acid 34.06
    dichloromethane 130.78
    cyclohexanone 105.97
    propylene glycol 2.68
    isopropyl acetate 52.96
    DMAc 55.3
    2-ethoxyethanol 42.19
    isopentanol 28.25
    n-heptane 1.24
    ethyl formate 29.44
    1,2-dichloroethane 69.32
    n-hexanol 28.15
    2-methoxyethanol 40.72
    isobutyl acetate 41.87
    tetrachloromethane 25.06
    n-pentyl acetate 47.84
    transcutol 117.38
    n-heptanol 22.79
    ethylbenzene 28.47
    MIBK 51.0
    2-propoxyethanol 80.54
    tert-butanol 7.37
    MTBE 8.99
    2-butoxyethanol 62.95
    propionic acid 20.03
    o-xylene 40.28
    formic acid 12.4
    diethyl ether 23.53
    m-xylene 60.81
    p-xylene 36.1
    chlorobenzene 111.27
    dimethyl carbonate 30.38
    n-octane 0.44
    formamide 21.36
    cyclopentanone 102.23
    2-pentanone 54.78
    anisole 62.06
    cyclopentyl methyl ether 55.95
    gamma-butyrolactone 112.73
    1-methoxy-2-propanol 38.18
    pyridine 133.58
    3-pentanone 44.71
    furfural 127.35
    n-dodecane 0.65
    diethylene glycol 41.76
    diisopropyl ether 10.9
    tert-amyl alcohol 4.07
    acetylacetone 82.24
    n-hexadecane 0.84
    acetophenone 73.5
    methyl propionate 40.35
    isopentyl acetate 55.62
    trichloroethylene 160.8
    n-nonanol 16.43
    cyclohexanol 22.23
    benzyl alcohol 56.07
    2-ethylhexanol 20.34
    isooctanol 20.54
    dipropyl ether 20.47
    1,2-dichlorobenzene 94.61
    ethyl lactate 26.8
    propylene carbonate 68.16
    n-methylformamide 25.49
    2-pentanol 10.55
    n-pentane 1.27
    1-propoxy-2-propanol 48.59
    1-methoxy-2-propyl acetate 78.91
    2-(2-methoxypropoxy) propanol 47.48
    mesitylene 29.21
    ε-caprolactone 94.3
    p-cymene 20.21
    epichlorohydrin 125.04
    1,1,1-trichloroethane 64.25
    2-aminoethanol 8.7
    morpholine-4-carbaldehyde 98.73
    sulfolane 83.36
    2,2,4-trimethylpentane 0.91
    2-methyltetrahydrofuran 47.23
    n-hexyl acetate 47.41
    isooctane 1.18
    2-(2-butoxyethoxy)ethanol 62.27
    sec-butyl acetate 34.97
    tert-butyl acetate 46.62
    decalin 2.94
    glycerin 8.97
    diglyme 114.4
    acrylic acid 23.16
    isopropyl myristate 21.77
    n-butyric acid 58.64
    acetyl acetate 62.5
    di(2-ethylhexyl) phthalate 32.01
    ethyl propionate 39.32
    nitromethane 71.02
    1,2-diethoxyethane 37.6
    benzonitrile 93.52
    trioctyl phosphate 20.13
    1-bromopropane 31.37
    gamma-valerolactone 183.65
    n-decanol 11.06
    triethyl phosphate 26.76
    4-methyl-2-pentanol 14.65
    propionitrile 50.02
    vinylene carbonate 87.98
    1,1,2-trichlorotrifluoroethane 69.5
    DMS 40.07
    cumene 19.87
    2-octanol 9.52
    2-hexanone 37.95
    octyl acetate 26.17
    limonene 18.19
    1,2-dimethoxyethane 57.55
    ethyl orthosilicate 27.2
    tributyl phosphate 21.16
    diacetone alcohol 40.44
    N,N-dimethylaniline 36.13
    acrylonitrile 63.98
    aniline 73.89
    1,3-propanediol 22.54
    bromobenzene 122.44
    dibromomethane 85.05
    1,1,2,2-tetrachloroethane 105.97
    2-methyl-cyclohexyl acetate 46.39
    tetrabutyl urea 27.21
    diisobutyl methanol 12.23
    2-phenylethanol 66.15
    styrene 36.36
    dioctyl adipate 34.88
    dimethyl sulfate 37.8
    ethyl butyrate 43.51
    methyl lactate 24.49
    butyl lactate 38.99
    diethyl carbonate 32.88
    propanediol butyl ether 30.09
    triethyl orthoformate 38.79
    p-tert-butyltoluene 17.32
    methyl 4-tert-butylbenzoate 63.25
    morpholine 70.32
    tert-butylamine 5.24
    n-dodecanol 7.53
    dimethoxymethane 56.52
    ethylene carbonate 77.78
    cyrene 59.49
    2-ethoxyethyl acetate 74.67
    2-ethylhexyl acetate 45.84
    1,2,4-trichlorobenzene 106.57
    4-methylpyridine 125.24
    dibutyl ether 12.39
    2,6-dimethyl-4-heptanol 12.23
    DEF 45.55
    dimethyl isosorbide 90.68
    tetrachloroethylene 75.89
    eugenol 65.79
    triacetin 59.93
    span 80 39.28
    1,4-butanediol 11.25
    1,1-dichloroethane 55.24
    2-methyl-1-pentanol 20.95
    methyl formate 19.96
    2-methyl-1-butanol 17.0
    n-decane 1.22
    butyronitrile 52.27
    3,7-dimethyl-1-octanol 15.31
    1-chlorooctane 7.67
    1-chlorotetradecane 3.09
    n-nonane 0.82
    undecane 0.86
    tert-butylcyclohexane 1.96
    cyclooctane 1.8
    cyclopentanol 17.43
    tetrahydropyran 58.45
    tert-amyl methyl ether 8.61
    2,5,8-trioxanonane 74.84
    1-hexene 5.72
    2-isopropoxyethanol 33.95
    2,2,2-trifluoroethanol 24.43
    methyl butyrate 43.33

    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