(3E)-4-((1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-buten-2-one

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  • Identifiers

    CAS number
    107647-14-3

    Molecular formula
    C18H30O4

    SMILES
    CC(=O)/C=C/[C@@H]1[C@]2(CCCC([C@@H]2[C@H]([C@@H]([C@@]1(C)O)O)O)(C)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 62.65%
    Sweet 44.06%
    Spicy 36.01%
    Mint 34.81%
    Balsamic 33.4%
    Dry 31.65%
    Herbal 30.77%
    Amber 29.11%
    Floral 28.84%
    Camphoreous 28.43%

     

    Flavor
    Woody 39.41%
    Sweet 39.01%
    Bitter 38.96%
    Minty 38.31%
    Herbal 31.21%
    Fruity 28.53%
    Fresh 24.3%
    Balsam 24.25%
    Pine 23.68%
    Spicy 22.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.28 (neutral)

    Molecular weight
    310.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    416°C

    Flash point

    • 188.89 ˚C est.

  • Synonyms

    • 107647-14-3
    • DTXSID701109561
    • (3E)-4-((1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-buten-2-one
    • (3E)-4-[(1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-3-buten-2-one
    • RefChem:1050213
    • DTXCID801541196
    • Sterebin A
    • 3-Buten-2-one, 4-[(1R,2S,3S,4R,4aS,8aS)-decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl]-, (3E)-
    • (E)-4-[(1R,2S,3S,4R,4aS,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]but-3-en-2-one
    • orb1684197
    • SCHEMBL3681475
    • CHEMBL4522186
    • CHEBI:190833
    • HY-N8135
    • AKOS040760722
    • FS-7234
    • CS-0140182
    • E88755
    • (E)-4-[(1R,2S,3S,4R,4aS,8aS)-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-decalin-1-yl]but-3-en-2-one
    • 107647-14-3

  • Applications

    Chemical name: (3E)-4-((1R,2S,3S,4R,4aS,8aS)-Decahydro-2,3,4-trihydroxy-2,5,5,8a-tetramethyl-1-naphthalenyl)-3-buten-2-one; CAS number: 107647-14-3. Applications span perfumery/fragrance and cosmetics/personal care where it may be used as an odorant and a chiral intermediate in aroma chemistry; in household products it could be explored as a fragrance ingredient in cleaners and detergents; in industrial manufacturing it can serve as a building block for specialty aroma chemicals or as a component in coatings/inks formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 87.48
    methanol 221.8
    isopropanol 35.25
    water 1.38
    ethyl acetate 27.92
    n-propanol 56.5
    acetone 52.06
    n-butanol 33.64
    acetonitrile 23.95
    DMF 254.29
    toluene 26.94
    isobutanol 29.95
    1,4-dioxane 150.49
    methyl acetate 27.12
    THF 389.52
    2-butanone 33.34
    n-pentanol 27.53
    sec-butanol 19.04
    n-hexane 1.57
    ethylene glycol 37.94
    NMP 216.1
    cyclohexane 2.13
    DMSO 232.15
    n-butyl acetate 26.22
    n-octanol 17.37
    chloroform 46.19
    n-propyl acetate 22.55
    acetic acid 79.66
    dichloromethane 48.84
    cyclohexanone 75.47
    propylene glycol 48.09
    isopropyl acetate 20.84
    DMAc 111.91
    2-ethoxyethanol 73.36
    isopentanol 23.39
    n-heptane 1.93
    ethyl formate 29.73
    1,2-dichloroethane 30.57
    n-hexanol 42.75
    2-methoxyethanol 175.17
    isobutyl acetate 18.99
    tetrachloromethane 7.57
    n-pentyl acetate 25.07
    transcutol 112.17
    n-heptanol 25.51
    ethylbenzene 12.25
    MIBK 26.45
    2-propoxyethanol 134.22
    tert-butanol 31.37
    MTBE 14.01
    2-butoxyethanol 60.85
    propionic acid 39.36
    o-xylene 15.67
    formic acid 94.06
    diethyl ether 21.88
    m-xylene 24.74
    p-xylene 14.9
    chlorobenzene 24.43
    dimethyl carbonate 30.99
    n-octane 0.96
    formamide 94.55
    cyclopentanone 142.22
    2-pentanone 32.08
    anisole 30.67
    cyclopentyl methyl ether 72.02
    gamma-butyrolactone 171.7
    1-methoxy-2-propanol 124.74
    pyridine 81.29
    3-pentanone 21.36
    furfural 122.48
    n-dodecane 0.62
    diethylene glycol 122.27
    diisopropyl ether 6.83
    tert-amyl alcohol 18.14
    acetylacetone 54.84
    n-hexadecane 0.73
    acetophenone 36.45
    methyl propionate 35.14
    isopentyl acetate 26.12
    trichloroethylene 62.18
    n-nonanol 16.61
    cyclohexanol 28.34
    benzyl alcohol 41.62
    2-ethylhexanol 18.85
    isooctanol 19.87
    dipropyl ether 19.79
    1,2-dichlorobenzene 23.12
    ethyl lactate 26.15
    propylene carbonate 66.14
    n-methylformamide 129.54
    2-pentanol 14.9
    n-pentane 1.37
    1-propoxy-2-propanol 75.65
    1-methoxy-2-propyl acetate 52.03
    2-(2-methoxypropoxy) propanol 45.59
    mesitylene 13.84
    ε-caprolactone 69.32
    p-cymene 11.68
    epichlorohydrin 151.25
    1,1,1-trichloroethane 16.6
    2-aminoethanol 72.36
    morpholine-4-carbaldehyde 177.78
    sulfolane 204.8
    2,2,4-trimethylpentane 1.05
    2-methyltetrahydrofuran 91.01
    n-hexyl acetate 30.76
    isooctane 1.19
    2-(2-butoxyethoxy)ethanol 62.27
    sec-butyl acetate 15.21
    tert-butyl acetate 27.4
    decalin 2.21
    glycerin 84.69
    diglyme 97.97
    acrylic acid 46.45
    isopropyl myristate 10.53
    n-butyric acid 39.27
    acetyl acetate 24.52
    di(2-ethylhexyl) phthalate 20.69
    ethyl propionate 20.97
    nitromethane 106.49
    1,2-diethoxyethane 30.64
    benzonitrile 32.63
    trioctyl phosphate 15.14
    1-bromopropane 12.18
    gamma-valerolactone 193.43
    n-decanol 11.28
    triethyl phosphate 14.87
    4-methyl-2-pentanol 12.94
    propionitrile 20.33
    vinylene carbonate 62.31
    1,1,2-trichlorotrifluoroethane 95.62
    DMS 29.13
    cumene 9.52
    2-octanol 12.97
    2-hexanone 23.71
    octyl acetate 15.97
    limonene 13.85
    1,2-dimethoxyethane 96.18
    ethyl orthosilicate 14.67
    tributyl phosphate 13.1
    diacetone alcohol 48.57
    N,N-dimethylaniline 27.63
    acrylonitrile 33.85
    aniline 37.17
    1,3-propanediol 73.39
    bromobenzene 21.44
    dibromomethane 25.27
    1,1,2,2-tetrachloroethane 43.05
    2-methyl-cyclohexyl acetate 26.57
    tetrabutyl urea 20.7
    diisobutyl methanol 11.9
    2-phenylethanol 48.33
    styrene 12.36
    dioctyl adipate 20.23
    dimethyl sulfate 59.45
    ethyl butyrate 20.25
    methyl lactate 44.04
    butyl lactate 29.25
    diethyl carbonate 13.61
    propanediol butyl ether 54.8
    triethyl orthoformate 18.92
    p-tert-butyltoluene 12.13
    methyl 4-tert-butylbenzoate 43.69
    morpholine 174.56
    tert-butylamine 12.97
    n-dodecanol 7.41
    dimethoxymethane 162.37
    ethylene carbonate 49.08
    cyrene 77.83
    2-ethoxyethyl acetate 38.09
    2-ethylhexyl acetate 19.74
    1,2,4-trichlorobenzene 30.09
    4-methylpyridine 59.82
    dibutyl ether 9.59
    2,6-dimethyl-4-heptanol 11.9
    DEF 43.99
    dimethyl isosorbide 101.85
    tetrachloroethylene 33.08
    eugenol 49.25
    triacetin 34.83
    span 80 44.67
    1,4-butanediol 30.1
    1,1-dichloroethane 16.51
    2-methyl-1-pentanol 18.79
    methyl formate 96.56
    2-methyl-1-butanol 19.86
    n-decane 1.28
    butyronitrile 20.98
    3,7-dimethyl-1-octanol 14.7
    1-chlorooctane 6.52
    1-chlorotetradecane 2.25
    n-nonane 1.16
    undecane 0.86
    tert-butylcyclohexane 2.03
    cyclooctane 1.21
    cyclopentanol 52.99
    tetrahydropyran 72.79
    tert-amyl methyl ether 13.54
    2,5,8-trioxanonane 72.37
    1-hexene 5.66
    2-isopropoxyethanol 46.08
    2,2,2-trifluoroethanol 31.53
    methyl butyrate 26.16

    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