Sclareapinone

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  • Identifiers

    CAS number
    189155-46-2

    Molecular formula
    C20H24O4

    SMILES
    CC1=C(C2=C(C=C1)C=C(C(=O)C2=O)C(C)C)CCC(=O)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 42.69%
    Musk 35.32%
    Woody 34.95%
    Dry 34.72%
    Floral 32.54%
    Powdery 31.65%
    Fruity 29.25%
    Creamy 27.38%
    Caramellic 25.02%
    Odorless 22.37%

     

    Flavor
    Bitter 73.23%
    Odorless 22.95%
    Bland 20.47%
    Cedarleaf 19.66%
    Parsley 19.58%
    Heather 19.56%
    Broom 19.52%
    Genet 19.15%
    Lovage 19.13%
    Sweet-like 18.88%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    7.49 (neutral)

    Molecular weight
    328.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    604°C

    Flash point

    • 203.69 ˚C est.

  • Synonyms

    • Sclareapinone
    • CHEMBL453563
    • CHEBI:174423
    • DTXSID401131773
    • 189155-46-2
    • 8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-(propan-2-yl)-1,2-dihydronaphthalene-1,2-dione
    • 8-(4-Hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-(1-methylethyl)-1,2-naphthalenedione
    • 8-(4-Hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-(propan-2-yl)naphthalene-1,2-dione
    • 8-(4-hydroxy-4-methyl-3-oxopentyl)-7-methyl-3-propan-2-ylnaphthalene-1,2-dione
    • 189155-46-2

  • Applications

    Sclareapinone (CAS 189155-46-2) is primarily encountered as a fragrance-related chemical. In perfumery and flavor applications it is evaluated as an odorant or aroma component and can serve as an intermediate for the synthesis of related aroma compounds. In cosmetics and personal care formulations it may be used as a scent ingredient or fragrance precursor. In household products and cleaning formulations it can act as a fragrance additive to impart a specific odor profile. In industrial manufacturing, coatings and inks it may be used as an odorant additive or a chemical intermediate for fragrance-related syntheses. Its use is formulation- and regulation-dependent and subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 63.88
    methanol 59.38
    isopropanol 58.57
    water 0.02
    ethyl acetate 99.22
    n-propanol 66.92
    acetone 126.96
    n-butanol 64.76
    acetonitrile 29.64
    DMF 335.82
    toluene 69.26
    isobutanol 47.99
    1,4-dioxane 214.0
    methyl acetate 96.17
    THF 352.72
    2-butanone 128.89
    n-pentanol 48.1
    sec-butanol 51.77
    n-hexane 2.73
    ethylene glycol 5.5
    NMP 177.02
    cyclohexane 3.67
    DMSO 103.23
    n-butyl acetate 79.65
    n-octanol 15.04
    chloroform 215.88
    n-propyl acetate 62.2
    acetic acid 67.8
    dichloromethane 148.07
    cyclohexanone 165.25
    propylene glycol 13.62
    isopropyl acetate 88.34
    DMAc 359.13
    2-ethoxyethanol 109.75
    isopentanol 64.96
    n-heptane 1.06
    ethyl formate 32.3
    1,2-dichloroethane 128.96
    n-hexanol 58.49
    2-methoxyethanol 166.53
    isobutyl acetate 53.75
    tetrachloromethane 17.16
    n-pentyl acetate 52.11
    transcutol 299.89
    n-heptanol 26.37
    ethylbenzene 33.94
    MIBK 85.48
    2-propoxyethanol 179.04
    tert-butanol 91.87
    MTBE 90.78
    2-butoxyethanol 82.24
    propionic acid 37.9
    o-xylene 36.36
    formic acid 18.27
    diethyl ether 98.65
    m-xylene 40.67
    p-xylene 41.18
    chlorobenzene 68.08
    dimethyl carbonate 60.11
    n-octane 0.9
    formamide 37.92
    cyclopentanone 179.5
    2-pentanone 111.98
    anisole 82.45
    cyclopentyl methyl ether 107.39
    gamma-butyrolactone 151.07
    1-methoxy-2-propanol 154.28
    pyridine 127.66
    3-pentanone 87.37
    furfural 111.91
    n-dodecane 0.78
    diethylene glycol 96.1
    diisopropyl ether 26.73
    tert-amyl alcohol 71.42
    acetylacetone 137.8
    n-hexadecane 0.94
    acetophenone 73.75
    methyl propionate 91.33
    isopentyl acetate 88.23
    trichloroethylene 244.51
    n-nonanol 17.65
    cyclohexanol 54.5
    benzyl alcohol 65.15
    2-ethylhexanol 28.86
    isooctanol 24.16
    dipropyl ether 33.52
    1,2-dichlorobenzene 64.27
    ethyl lactate 34.67
    propylene carbonate 74.55
    n-methylformamide 76.35
    2-pentanol 46.11
    n-pentane 2.16
    1-propoxy-2-propanol 99.4
    1-methoxy-2-propyl acetate 121.23
    2-(2-methoxypropoxy) propanol 86.09
    mesitylene 19.99
    ε-caprolactone 126.46
    p-cymene 15.84
    epichlorohydrin 235.01
    1,1,1-trichloroethane 116.06
    2-aminoethanol 21.95
    morpholine-4-carbaldehyde 247.02
    sulfolane 154.38
    2,2,4-trimethylpentane 2.56
    2-methyltetrahydrofuran 150.23
    n-hexyl acetate 57.19
    isooctane 1.94
    2-(2-butoxyethoxy)ethanol 113.65
    sec-butyl acetate 61.9
    tert-butyl acetate 109.82
    decalin 3.78
    glycerin 25.61
    diglyme 214.05
    acrylic acid 33.34
    isopropyl myristate 24.54
    n-butyric acid 67.72
    acetyl acetate 66.74
    di(2-ethylhexyl) phthalate 30.24
    ethyl propionate 58.84
    nitromethane 117.31
    1,2-diethoxyethane 129.02
    benzonitrile 50.06
    trioctyl phosphate 18.75
    1-bromopropane 61.12
    gamma-valerolactone 263.62
    n-decanol 12.97
    triethyl phosphate 32.16
    4-methyl-2-pentanol 34.71
    propionitrile 43.4
    vinylene carbonate 66.65
    1,1,2-trichlorotrifluoroethane 114.32
    DMS 74.97
    cumene 20.74
    2-octanol 16.76
    2-hexanone 73.05
    octyl acetate 30.64
    limonene 19.22
    1,2-dimethoxyethane 209.3
    ethyl orthosilicate 32.73
    tributyl phosphate 24.37
    diacetone alcohol 119.27
    N,N-dimethylaniline 55.36
    acrylonitrile 52.24
    aniline 76.75
    1,3-propanediol 55.2
    bromobenzene 66.55
    dibromomethane 91.19
    1,1,2,2-tetrachloroethane 217.92
    2-methyl-cyclohexyl acetate 50.85
    tetrabutyl urea 35.07
    diisobutyl methanol 20.76
    2-phenylethanol 78.34
    styrene 39.65
    dioctyl adipate 39.45
    dimethyl sulfate 86.44
    ethyl butyrate 49.26
    methyl lactate 44.75
    butyl lactate 44.51
    diethyl carbonate 34.84
    propanediol butyl ether 53.82
    triethyl orthoformate 43.34
    p-tert-butyltoluene 17.2
    methyl 4-tert-butylbenzoate 69.89
    morpholine 268.0
    tert-butylamine 42.85
    n-dodecanol 9.46
    dimethoxymethane 225.1
    ethylene carbonate 60.85
    cyrene 84.9
    2-ethoxyethyl acetate 102.66
    2-ethylhexyl acetate 64.38
    1,2,4-trichlorobenzene 78.1
    4-methylpyridine 145.65
    dibutyl ether 27.03
    2,6-dimethyl-4-heptanol 20.76
    DEF 124.87
    dimethyl isosorbide 160.88
    tetrachloroethylene 117.21
    eugenol 72.03
    triacetin 66.08
    span 80 58.76
    1,4-butanediol 20.09
    1,1-dichloroethane 120.01
    2-methyl-1-pentanol 54.57
    methyl formate 53.2
    2-methyl-1-butanol 56.67
    n-decane 1.33
    butyronitrile 43.57
    3,7-dimethyl-1-octanol 22.44
    1-chlorooctane 9.89
    1-chlorotetradecane 4.17
    n-nonane 1.07
    undecane 0.99
    tert-butylcyclohexane 3.86
    cyclooctane 1.2
    cyclopentanol 51.44
    tetrahydropyran 154.15
    tert-amyl methyl ether 69.71
    2,5,8-trioxanonane 137.44
    1-hexene 18.4
    2-isopropoxyethanol 88.43
    2,2,2-trifluoroethanol 25.17
    methyl butyrate 69.78

    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