(4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one

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  • Identifiers

    CAS number
    163135-94-2

    Molecular formula
    C14H20O3

    SMILES
    C[C@H]1[C@H](CC[C@H]2[C@@]1(C=C(C(=O)C2)C(=O)C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 46.74%
    Mint 38.7%
    Sweet 37.57%
    Caramellic 30.4%
    Spicy 29.15%
    Floral 28.12%
    Herbal 26.8%
    Camphoreous 25.54%
    Tobacco 25.17%
    Odorless 22.94%

     

    Flavor
    Bitter 48.99%
    Minty 37.69%
    Fenugreek 21.29%
    Leaves 21.24%
    Basil 21.04%
    Maple 20.86%
    Seedy 20.65%
    Extremely sweet 20.57%
    Cotton candy 20.5%
    Lovage 20.19%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    7.66 (neutral)

    Molecular weight
    236.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    467°C

    Flash point

    • 151.77 ˚C est.

  • Synonyms

    • DTXSID201119579
    • (4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one
    • 163135-94-2
    • (4aR,5R,6S,8aR)-3-Acetyl-4a,5,6,7,8,8a-hexahydro-6-hydroxy-4a,5-dimethyl-2(1H)-naphthalenone
    • (4aR,5R,6S,8aR)-3-Acetyl-6-hydroxy-4a,5-dimethyl-4a,5,6,7,8,8a-hexahydronaphthalen-2(1H)-one
    • 163135-94-2

  • Applications

    Chemical name (4Ar,5R,6S,8aR)-3-acetyl-6-hydroxy-4a,5-dimethyl-1,5,6,7,8,8a-hexahydronaphthalen-2-one and CAS 163135-94-2 are viewed as an organic intermediate with multiple real-world applications across industries: as a fragrance component or fixative in perfumery and fragrance; as an intermediate for cosmetics and personal care; in household products where it can contribute to scent and formulation stability; as an intermediate in industrial manufacturing for the synthesis of more complex compounds; and as a chiral building block in polymers and plastics. These applications are subject to regulatory requirements and formulation limits in respective markets.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.68
    methanol 145.88
    isopropanol 70.55
    water 1.26
    ethyl acetate 82.06
    n-propanol 76.47
    acetone 113.45
    n-butanol 59.67
    acetonitrile 96.91
    DMF 314.85
    toluene 83.3
    isobutanol 43.85
    1,4-dioxane 320.08
    methyl acetate 95.47
    THF 397.71
    2-butanone 112.18
    n-pentanol 25.23
    sec-butanol 36.83
    n-hexane 1.04
    ethylene glycol 29.48
    NMP 156.94
    cyclohexane 5.56
    DMSO 257.62
    n-butyl acetate 49.39
    n-octanol 16.47
    chloroform 319.92
    n-propyl acetate 38.71
    acetic acid 62.18
    dichloromethane 249.81
    cyclohexanone 163.59
    propylene glycol 28.24
    isopropyl acetate 50.95
    DMAc 163.91
    2-ethoxyethanol 70.54
    isopentanol 46.9
    n-heptane 0.96
    ethyl formate 58.61
    1,2-dichloroethane 160.54
    n-hexanol 44.0
    2-methoxyethanol 175.4
    isobutyl acetate 27.24
    tetrachloromethane 36.03
    n-pentyl acetate 32.53
    transcutol 219.15
    n-heptanol 22.94
    ethylbenzene 29.2
    MIBK 49.16
    2-propoxyethanol 115.32
    tert-butanol 85.95
    MTBE 33.69
    2-butoxyethanol 56.82
    propionic acid 56.18
    o-xylene 48.31
    formic acid 57.79
    diethyl ether 51.75
    m-xylene 50.77
    p-xylene 38.61
    chlorobenzene 91.65
    dimethyl carbonate 57.13
    n-octane 0.62
    formamide 112.11
    cyclopentanone 235.33
    2-pentanone 74.21
    anisole 72.79
    cyclopentyl methyl ether 79.87
    gamma-butyrolactone 239.14
    1-methoxy-2-propanol 129.01
    pyridine 182.32
    3-pentanone 62.67
    furfural 189.83
    n-dodecane 0.64
    diethylene glycol 117.09
    diisopropyl ether 11.84
    tert-amyl alcohol 40.46
    acetylacetone 104.96
    n-hexadecane 0.78
    acetophenone 64.16
    methyl propionate 80.61
    isopentyl acetate 49.24
    trichloroethylene 298.12
    n-nonanol 16.18
    cyclohexanol 56.13
    benzyl alcohol 63.92
    2-ethylhexanol 21.87
    isooctanol 18.38
    dipropyl ether 18.22
    1,2-dichlorobenzene 78.36
    ethyl lactate 31.91
    propylene carbonate 98.37
    n-methylformamide 162.89
    2-pentanol 26.03
    n-pentane 1.46
    1-propoxy-2-propanol 67.66
    1-methoxy-2-propyl acetate 76.49
    2-(2-methoxypropoxy) propanol 57.69
    mesitylene 26.93
    ε-caprolactone 122.07
    p-cymene 16.69
    epichlorohydrin 262.45
    1,1,1-trichloroethane 112.14
    2-aminoethanol 52.69
    morpholine-4-carbaldehyde 207.03
    sulfolane 223.18
    2,2,4-trimethylpentane 1.28
    2-methyltetrahydrofuran 134.39
    n-hexyl acetate 42.24
    isooctane 1.33
    2-(2-butoxyethoxy)ethanol 76.08
    sec-butyl acetate 28.82
    tert-butyl acetate 56.04
    decalin 3.22
    glycerin 62.54
    diglyme 149.4
    acrylic acid 58.84
    isopropyl myristate 15.36
    n-butyric acid 69.95
    acetyl acetate 59.16
    di(2-ethylhexyl) phthalate 26.03
    ethyl propionate 41.12
    nitromethane 171.44
    1,2-diethoxyethane 52.1
    benzonitrile 82.42
    trioctyl phosphate 17.73
    1-bromopropane 52.97
    gamma-valerolactone 261.58
    n-decanol 11.23
    triethyl phosphate 25.06
    4-methyl-2-pentanol 20.32
    propionitrile 83.82
    vinylene carbonate 107.36
    1,1,2-trichlorotrifluoroethane 134.88
    DMS 63.22
    cumene 19.4
    2-octanol 12.68
    2-hexanone 40.26
    octyl acetate 20.64
    limonene 18.37
    1,2-dimethoxyethane 140.77
    ethyl orthosilicate 22.92
    tributyl phosphate 20.41
    diacetone alcohol 78.28
    N,N-dimethylaniline 43.46
    acrylonitrile 124.72
    aniline 110.22
    1,3-propanediol 84.54
    bromobenzene 82.96
    dibromomethane 138.15
    1,1,2,2-tetrachloroethane 223.18
    2-methyl-cyclohexyl acetate 36.33
    tetrabutyl urea 28.31
    diisobutyl methanol 15.1
    2-phenylethanol 66.54
    styrene 34.57
    dioctyl adipate 26.27
    dimethyl sulfate 97.8
    ethyl butyrate 33.98
    methyl lactate 56.07
    butyl lactate 33.67
    diethyl carbonate 28.92
    propanediol butyl ether 50.05
    triethyl orthoformate 27.59
    p-tert-butyltoluene 15.97
    methyl 4-tert-butylbenzoate 56.32
    morpholine 288.34
    tert-butylamine 35.4
    n-dodecanol 7.76
    dimethoxymethane 173.0
    ethylene carbonate 91.79
    cyrene 73.27
    2-ethoxyethyl acetate 62.77
    2-ethylhexyl acetate 35.84
    1,2,4-trichlorobenzene 92.7
    4-methylpyridine 165.32
    dibutyl ether 12.69
    2,6-dimethyl-4-heptanol 15.1
    DEF 73.57
    dimethyl isosorbide 109.7
    tetrachloroethylene 143.56
    eugenol 57.7
    triacetin 51.11
    span 80 43.9
    1,4-butanediol 23.74
    1,1-dichloroethane 129.91
    2-methyl-1-pentanol 25.34
    methyl formate 128.08
    2-methyl-1-butanol 35.06
    n-decane 1.15
    butyronitrile 65.93
    3,7-dimethyl-1-octanol 18.44
    1-chlorooctane 7.67
    1-chlorotetradecane 2.84
    n-nonane 0.89
    undecane 0.83
    tert-butylcyclohexane 2.6
    cyclooctane 1.69
    cyclopentanol 70.01
    tetrahydropyran 182.63
    tert-amyl methyl ether 23.69
    2,5,8-trioxanonane 98.27
    1-hexene 6.32
    2-isopropoxyethanol 48.97
    2,2,2-trifluoroethanol 47.65
    methyl butyrate 51.02

    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