(3R,4aS,7R)-4,4a,5,6,7,8-Hexahydro-3-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenone

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  • Identifiers

    CAS number
    99957-09-2

    Molecular formula
    C15H24O3

    SMILES
    CC1=C2C[C@@H](CC[C@]2(C[C@H](C1=O)O)C)C(C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.95%
    Sweet 53.96%
    Dry 35.11%
    Musk 33.81%
    Balsamic 33.15%
    Amber 32.79%
    Camphoreous 32.32%
    Powdery 31.86%
    Mint 30.93%
    Spicy 29.02%

     

    Flavor
    Minty 42.81%
    Bitter 32.5%
    Herbal 32.21%
    Sweet 27.89%
    Woody 26.02%
    Camphor 25.04%
    Balsam 24.51%
    Fresh 24.28%
    Mint 23.96%
    Pine 23.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    8.67 (weak base)

    Molecular weight
    252.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    404°C

    Flash point

    • 157.2 ˚C est.

  • Synonyms

    • (3R,4aS,7R)-4,4a,5,6,7,8-Hexahydro-3-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenone
    • 99957-09-2
    • RefChem:69285
    • (3R,4aS,7R)-3-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
    • DTXSID001110202
    • 99957-09-2

  • Applications

    For the compound (3R,4aS,7R)-4,4a,5,6,7,8-Hexahydro-3-hydroxy-7-(1-hydroxy-1-methylethyl)-1,4a-dimethyl-2(3H)-naphthalenone (CAS 99957-09-2), potential applications span the fragrance and cosmetics sectors as an odorant and fixative in perfumery formulations and as a scent ingredient in personal care products; it may also be used as a fragrance component in household cleaning formulations. In addition, it can serve as a chiral intermediate or synthetic building block in pharmaceutical manufacturing and as an intermediate in broader industrial chemical synthesis. All use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 96.14
    methanol 199.31
    isopropanol 63.09
    water 1.6
    ethyl acetate 45.54
    n-propanol 70.82
    acetone 70.97
    n-butanol 50.83
    acetonitrile 45.44
    DMF 217.64
    toluene 41.13
    isobutanol 39.54
    1,4-dioxane 260.03
    methyl acetate 50.36
    THF 339.02
    2-butanone 52.21
    n-pentanol 33.17
    sec-butanol 28.19
    n-hexane 0.78
    ethylene glycol 26.25
    NMP 110.1
    cyclohexane 2.54
    DMSO 141.91
    n-butyl acetate 43.38
    n-octanol 28.1
    chloroform 97.53
    n-propyl acetate 33.08
    acetic acid 66.73
    dichloromethane 75.8
    cyclohexanone 92.69
    propylene glycol 37.5
    isopropyl acetate 35.09
    DMAc 117.22
    2-ethoxyethanol 82.51
    isopentanol 41.35
    n-heptane 1.27
    ethyl formate 41.23
    1,2-dichloroethane 40.27
    n-hexanol 55.51
    2-methoxyethanol 185.92
    isobutyl acetate 26.81
    tetrachloromethane 13.12
    n-pentyl acetate 32.89
    transcutol 253.66
    n-heptanol 33.86
    ethylbenzene 18.77
    MIBK 36.14
    2-propoxyethanol 153.29
    tert-butanol 73.48
    MTBE 26.24
    2-butoxyethanol 76.26
    propionic acid 39.76
    o-xylene 25.74
    formic acid 70.09
    diethyl ether 28.37
    m-xylene 32.93
    p-xylene 27.41
    chlorobenzene 41.32
    dimethyl carbonate 30.02
    n-octane 0.93
    formamide 100.49
    cyclopentanone 132.94
    2-pentanone 41.84
    anisole 57.12
    cyclopentyl methyl ether 63.67
    gamma-butyrolactone 141.63
    1-methoxy-2-propanol 138.48
    pyridine 107.72
    3-pentanone 28.18
    furfural 138.29
    n-dodecane 0.89
    diethylene glycol 136.22
    diisopropyl ether 9.91
    tert-amyl alcohol 31.54
    acetylacetone 74.59
    n-hexadecane 1.07
    acetophenone 51.04
    methyl propionate 42.31
    isopentyl acetate 44.93
    trichloroethylene 98.53
    n-nonanol 26.59
    cyclohexanol 37.78
    benzyl alcohol 56.76
    2-ethylhexanol 27.05
    isooctanol 26.14
    dipropyl ether 21.29
    1,2-dichlorobenzene 37.12
    ethyl lactate 29.58
    propylene carbonate 69.14
    n-methylformamide 106.54
    2-pentanol 22.04
    n-pentane 0.88
    1-propoxy-2-propanol 90.01
    1-methoxy-2-propyl acetate 70.9
    2-(2-methoxypropoxy) propanol 68.23
    mesitylene 18.96
    ε-caprolactone 81.5
    p-cymene 15.12
    epichlorohydrin 139.94
    1,1,1-trichloroethane 33.11
    2-aminoethanol 61.86
    morpholine-4-carbaldehyde 186.05
    sulfolane 130.86
    2,2,4-trimethylpentane 1.05
    2-methyltetrahydrofuran 96.49
    n-hexyl acetate 45.93
    isooctane 1.31
    2-(2-butoxyethoxy)ethanol 102.4
    sec-butyl acetate 24.39
    tert-butyl acetate 43.74
    decalin 2.24
    glycerin 67.38
    diglyme 162.67
    acrylic acid 41.3
    isopropyl myristate 17.17
    n-butyric acid 53.57
    acetyl acetate 39.0
    di(2-ethylhexyl) phthalate 27.03
    ethyl propionate 29.02
    nitromethane 112.42
    1,2-diethoxyethane 63.15
    benzonitrile 57.17
    trioctyl phosphate 18.6
    1-bromopropane 15.35
    gamma-valerolactone 207.03
    n-decanol 18.83
    triethyl phosphate 22.27
    4-methyl-2-pentanol 20.55
    propionitrile 36.7
    vinylene carbonate 74.02
    1,1,2-trichlorotrifluoroethane 98.02
    DMS 41.65
    cumene 14.76
    2-octanol 19.15
    2-hexanone 32.53
    octyl acetate 23.74
    limonene 17.65
    1,2-dimethoxyethane 136.0
    ethyl orthosilicate 22.25
    tributyl phosphate 19.14
    diacetone alcohol 68.85
    N,N-dimethylaniline 39.73
    acrylonitrile 52.66
    aniline 58.85
    1,3-propanediol 90.87
    bromobenzene 33.59
    dibromomethane 39.26
    1,1,2,2-tetrachloroethane 76.19
    2-methyl-cyclohexyl acetate 37.34
    tetrabutyl urea 27.95
    diisobutyl methanol 17.97
    2-phenylethanol 67.17
    styrene 20.6
    dioctyl adipate 28.55
    dimethyl sulfate 46.8
    ethyl butyrate 31.57
    methyl lactate 41.08
    butyl lactate 39.03
    diethyl carbonate 22.78
    propanediol butyl ether 70.04
    triethyl orthoformate 28.7
    p-tert-butyltoluene 15.59
    methyl 4-tert-butylbenzoate 53.22
    morpholine 243.87
    tert-butylamine 29.94
    n-dodecanol 12.68
    dimethoxymethane 145.63
    ethylene carbonate 60.03
    cyrene 77.77
    2-ethoxyethyl acetate 56.1
    2-ethylhexyl acetate 32.64
    1,2,4-trichlorobenzene 44.65
    4-methylpyridine 96.08
    dibutyl ether 18.17
    2,6-dimethyl-4-heptanol 17.97
    DEF 47.64
    dimethyl isosorbide 126.11
    tetrachloroethylene 50.61
    eugenol 59.64
    triacetin 48.31
    span 80 57.07
    1,4-butanediol 28.7
    1,1-dichloroethane 32.6
    2-methyl-1-pentanol 27.8
    methyl formate 86.03
    2-methyl-1-butanol 29.27
    n-decane 1.69
    butyronitrile 40.62
    3,7-dimethyl-1-octanol 25.51
    1-chlorooctane 9.42
    1-chlorotetradecane 3.5
    n-nonane 1.33
    undecane 1.19
    tert-butylcyclohexane 2.11
    cyclooctane 1.23
    cyclopentanol 50.38
    tetrahydropyran 111.89
    tert-amyl methyl ether 18.32
    2,5,8-trioxanonane 116.04
    1-hexene 4.82
    2-isopropoxyethanol 55.11
    2,2,2-trifluoroethanol 30.79
    methyl butyrate 37.57

    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