Scopadulciol

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  • Identifiers

    CAS number
    136565-26-9

    Molecular formula
    C27H36O4

    SMILES
    C[C@@]12CC[C@]3(C1)[C@@H](C[C@H]([C@@H]4[C@@]3(CCC[C@@]4(C)CO)C)OC(=O)C5=CC=CC=C5)CC2=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 62.65%
    Balsamic 45.34%
    Herbal 39.0%
    Amber 38.52%
    Cedar 36.08%
    Fresh 33.59%
    Dry 30.43%
    Camphoreous 28.67%
    Animal 27.3%
    Mint 27.24%

     

    Flavor
    Bitter 66.45%
    Balsam 30.66%
    Herbal 26.18%
    Woody 24.01%
    Sweet 23.59%
    Ripe apricot 22.16%
    Powdery 22.06%
    Cedarleaf 21.91%
    Red fruit 21.57%
    Patchouli 21.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    6.68 (neutral)

    Molecular weight
    424.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    261°C

    Flash point

    • 234.61 ˚C est.

  • Synonyms

    • Scopadulciol
    • 136565-26-9
    • RefChem:931482
    • 9,11a-Methano-11aH-cyclohepta(a)naphthalen-8(9H)-one, 5-(benzoyloxy)dodecahydro-4-(hydroxymethyl)-4,9,11b-trimethyl-, (4R-(4alpha,4aalpha,5beta,6abeta,9beta,11abeta,11bbeta))-
    • ((1S,2S,6R,7R,8R,10S,13R)-6-(hydroxymethyl)-2,6,13-trimethyl-12-oxo-8-tetracyclo(11.2.1.01,10.02,7)hexadecanyl) benzoate
    • CHEMBL508227
    • SCHEMBL31051350
    • 136565-26-9

  • Applications

    Scopadulciol (CAS 136565-26-9) is a diterpenoid isolated from Scoparia dulcis and is commonly used as a scaffold for natural products and medicinal chemistry research. In industrial synthesis and pharmaceutical development, it serves as a starting material/intermediate for the preparation of diterpenoid derivatives and compound libraries to support lead discovery and structure-activity relationship exploration. It is also evaluated for potential biological activity and often used as a test substrate in biochemical and analytical studies to probe mechanisms and SAR. Additionally, scopadulciol acts as a reference material in natural products chemistry and structure elucidation, and may be employed as a building block in synthetic strategies to expand intermediate compound families for research applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 31.96
    methanol 37.9
    isopropanol 31.69
    water 0.12
    ethyl acetate 33.47
    n-propanol 43.59
    acetone 50.18
    n-butanol 36.21
    acetonitrile 22.39
    DMF 196.91
    toluene 43.7
    isobutanol 24.98
    1,4-dioxane 74.95
    methyl acetate 27.75
    THF 156.83
    2-butanone 42.1
    n-pentanol 16.42
    sec-butanol 11.7
    n-hexane 0.46
    ethylene glycol 8.6
    NMP 91.54
    cyclohexane 1.09
    DMSO 64.43
    n-butyl acetate 22.58
    n-octanol 7.25
    chloroform 154.74
    n-propyl acetate 17.35
    acetic acid 49.6
    dichloromethane 81.82
    cyclohexanone 73.71
    propylene glycol 10.98
    isopropyl acetate 31.32
    DMAc 114.86
    2-ethoxyethanol 42.05
    isopentanol 23.32
    n-heptane 0.53
    ethyl formate 18.96
    1,2-dichloroethane 42.5
    n-hexanol 22.99
    2-methoxyethanol 89.85
    isobutyl acetate 15.71
    tetrachloromethane 13.54
    n-pentyl acetate 23.67
    transcutol 84.81
    n-heptanol 13.97
    ethylbenzene 11.09
    MIBK 31.45
    2-propoxyethanol 91.3
    tert-butanol 18.7
    MTBE 9.92
    2-butoxyethanol 47.1
    propionic acid 27.14
    o-xylene 16.5
    formic acid 25.28
    diethyl ether 21.28
    m-xylene 23.53
    p-xylene 13.08
    chlorobenzene 42.75
    dimethyl carbonate 43.38
    n-octane 0.26
    formamide 37.62
    cyclopentanone 102.84
    2-pentanone 44.72
    anisole 26.45
    cyclopentyl methyl ether 40.77
    gamma-butyrolactone 100.69
    1-methoxy-2-propanol 93.78
    pyridine 82.27
    3-pentanone 32.63
    furfural 89.48
    n-dodecane 0.2
    diethylene glycol 61.31
    diisopropyl ether 5.58
    tert-amyl alcohol 8.44
    acetylacetone 64.31
    n-hexadecane 0.25
    acetophenone 32.05
    methyl propionate 41.67
    isopentyl acetate 24.41
    trichloroethylene 131.59
    n-nonanol 8.55
    cyclohexanol 17.4
    benzyl alcohol 32.95
    2-ethylhexanol 9.66
    isooctanol 11.19
    dipropyl ether 11.74
    1,2-dichlorobenzene 35.95
    ethyl lactate 18.92
    propylene carbonate 45.44
    n-methylformamide 70.28
    2-pentanol 13.6
    n-pentane 0.7
    1-propoxy-2-propanol 51.23
    1-methoxy-2-propyl acetate 54.41
    2-(2-methoxypropoxy) propanol 31.05
    mesitylene 10.27
    ε-caprolactone 54.8
    p-cymene 6.66
    epichlorohydrin 118.89
    1,1,1-trichloroethane 43.98
    2-aminoethanol 24.73
    morpholine-4-carbaldehyde 122.06
    sulfolane 101.75
    2,2,4-trimethylpentane 0.44
    2-methyltetrahydrofuran 35.06
    n-hexyl acetate 22.44
    isooctane 0.49
    2-(2-butoxyethoxy)ethanol 42.96
    sec-butyl acetate 14.05
    tert-butyl acetate 30.81
    decalin 0.76
    glycerin 27.8
    diglyme 75.57
    acrylic acid 33.19
    isopropyl myristate 8.16
    n-butyric acid 48.74
    acetyl acetate 34.48
    di(2-ethylhexyl) phthalate 14.9
    ethyl propionate 19.32
    nitromethane 77.61
    1,2-diethoxyethane 22.69
    benzonitrile 32.3
    trioctyl phosphate 10.17
    1-bromopropane 17.8
    gamma-valerolactone 159.31
    n-decanol 5.21
    triethyl phosphate 12.08
    4-methyl-2-pentanol 10.5
    propionitrile 30.93
    vinylene carbonate 59.43
    1,1,2-trichlorotrifluoroethane 89.3
    DMS 32.49
    cumene 6.66
    2-octanol 6.23
    2-hexanone 19.56
    octyl acetate 11.24
    limonene 7.11
    1,2-dimethoxyethane 54.39
    ethyl orthosilicate 11.22
    tributyl phosphate 9.9
    diacetone alcohol 41.51
    N,N-dimethylaniline 18.13
    acrylonitrile 46.68
    aniline 45.27
    1,3-propanediol 44.86
    bromobenzene 41.44
    dibromomethane 47.82
    1,1,2,2-tetrachloroethane 90.41
    2-methyl-cyclohexyl acetate 18.72
    tetrabutyl urea 14.61
    diisobutyl methanol 6.17
    2-phenylethanol 39.8
    styrene 13.89
    dioctyl adipate 15.16
    dimethyl sulfate 62.76
    ethyl butyrate 17.23
    methyl lactate 39.04
    butyl lactate 26.75
    diethyl carbonate 12.46
    propanediol butyl ether 32.57
    triethyl orthoformate 15.37
    p-tert-butyltoluene 6.79
    methyl 4-tert-butylbenzoate 37.33
    morpholine 91.53
    tert-butylamine 7.13
    n-dodecanol 3.17
    dimethoxymethane 142.66
    ethylene carbonate 46.09
    cyrene 43.19
    2-ethoxyethyl acetate 42.1
    2-ethylhexyl acetate 17.89
    1,2,4-trichlorobenzene 46.59
    4-methylpyridine 70.05
    dibutyl ether 5.71
    2,6-dimethyl-4-heptanol 6.17
    DEF 43.45
    dimethyl isosorbide 59.39
    tetrachloroethylene 60.26
    eugenol 39.25
    triacetin 32.79
    span 80 26.8
    1,4-butanediol 14.64
    1,1-dichloroethane 43.48
    2-methyl-1-pentanol 11.01
    methyl formate 45.56
    2-methyl-1-butanol 16.88
    n-decane 0.46
    butyronitrile 25.94
    3,7-dimethyl-1-octanol 7.38
    1-chlorooctane 3.0
    1-chlorotetradecane 0.97
    n-nonane 0.36
    undecane 0.29
    tert-butylcyclohexane 0.65
    cyclooctane 0.48
    cyclopentanol 22.3
    tetrahydropyran 44.03
    tert-amyl methyl ether 8.34
    2,5,8-trioxanonane 46.4
    1-hexene 2.9
    2-isopropoxyethanol 27.24
    2,2,2-trifluoroethanol 30.19
    methyl butyrate 22.16

    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