1-[(1S,2S,3S,5R,6S)-3-Hydroxy-2,6-dimethylbicyclo[3.1.1]hept-6-yl]-4-methyl-3-penten-2-one

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  • Identifiers

    CAS number
    112663-82-8

    Molecular formula
    C15H24O2

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 62.99%
    Mint 58.85%
    Herbal 52.36%
    Sweet 50.43%
    Floral 42.98%
    Cooling 38.16%
    Camphoreous 38.03%
    Fruity 37.16%
    Fresh 37.13%
    Spicy 34.0%

     

    Flavor
    Minty 36.99%
    Herbal 32.98%
    Woody 31.56%
    Bitter 31.0%
    Fresh 26.9%
    Spicy 23.51%
    Mint 21.95%
    Spice 21.49%
    Herb 20.95%
    Cedarleaf 20.91%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.71 (weak base)

    Molecular weight
    236.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    342°C

    Flash point

    • 133.69 ˚C est.

  • Synonyms

    • DTXSID801122360
    • 1-[(1S,2S,3S,5R,6S)-3-Hydroxy-2,6-dimethylbicyclo[3.1.1]hept-6-yl]-4-methyl-3-penten-2-one
    • 1-[(1S,2S,3S,5R,6S)-3-Hydroxy-2,6-dimethylbicyclo[3.1.1]heptan-6-yl]-4-methylpent-3-en-2-one
    • 112663-82-8
    • 112663-82-8

  • Applications

    1-[(1S,2S,3S,5R,6S)-3-Hydroxy-2,6-dimethylbicyclo[3.1.1]hept-6-yl]-4-methyl-3-penten-2-one (CAS 112663-82-8) is used primarily as a chiral building block and fragrance-related intermediate in industrial syntheses; in perfumery and cosmetics it functions as an odorant or specialty fragrance ingredient, while in pharmaceutical development it is commonly evaluated as a chiral intermediate for enantioselective routes; in broader industrial manufacturing it can serve as an intermediate for complex organic syntheses and as a potential lead scaffold in agrochemical chemistry, with possible use as an odorant additive in cleaning product formulations under regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 502.88
    methanol 549.84
    isopropanol 443.59
    water 3.76
    ethyl acetate 258.4
    n-propanol 364.37
    acetone 299.14
    n-butanol 343.67
    acetonitrile 235.89
    DMF 303.73
    toluene 160.14
    isobutanol 236.53
    1,4-dioxane 713.27
    methyl acetate 210.06
    THF 812.19
    2-butanone 211.02
    n-pentanol 151.62
    sec-butanol 206.03
    n-hexane 13.1
    ethylene glycol 87.5
    NMP 148.51
    cyclohexane 36.06
    DMSO 171.7
    n-butyl acetate 186.34
    n-octanol 96.51
    chloroform 601.54
    n-propyl acetate 121.09
    acetic acid 292.89
    dichloromethane 329.16
    cyclohexanone 256.24
    propylene glycol 133.44
    isopropyl acetate 196.11
    DMAc 197.58
    2-ethoxyethanol 231.92
    isopentanol 277.11
    n-heptane 10.88
    ethyl formate 157.89
    1,2-dichloroethane 222.95
    n-hexanol 274.75
    2-methoxyethanol 524.41
    isobutyl acetate 103.4
    tetrachloromethane 81.15
    n-pentyl acetate 103.3
    transcutol 842.61
    n-heptanol 110.49
    ethylbenzene 71.57
    MIBK 156.71
    2-propoxyethanol 447.93
    tert-butanol 406.88
    MTBE 251.36
    2-butoxyethanol 211.65
    propionic acid 163.65
    o-xylene 89.69
    formic acid 158.81
    diethyl ether 297.12
    m-xylene 123.53
    p-xylene 93.35
    chlorobenzene 149.92
    dimethyl carbonate 95.24
    n-octane 5.49
    formamide 179.72
    cyclopentanone 265.53
    2-pentanone 209.36
    anisole 139.08
    cyclopentyl methyl ether 243.1
    gamma-butyrolactone 287.2
    1-methoxy-2-propanol 407.32
    pyridine 280.0
    3-pentanone 132.64
    furfural 257.65
    n-dodecane 4.96
    diethylene glycol 364.3
    diisopropyl ether 85.56
    tert-amyl alcohol 194.66
    acetylacetone 218.08
    n-hexadecane 5.81
    acetophenone 111.68
    methyl propionate 164.22
    isopentyl acetate 179.86
    trichloroethylene 393.06
    n-nonanol 85.99
    cyclohexanol 209.2
    benzyl alcohol 125.15
    2-ethylhexanol 104.77
    isooctanol 82.84
    dipropyl ether 98.75
    1,2-dichlorobenzene 127.61
    ethyl lactate 85.26
    propylene carbonate 176.83
    n-methylformamide 192.06
    2-pentanol 195.99
    n-pentane 20.64
    1-propoxy-2-propanol 274.53
    1-methoxy-2-propyl acetate 243.93
    2-(2-methoxypropoxy) propanol 172.93
    mesitylene 74.29
    ε-caprolactone 235.88
    p-cymene 46.48
    epichlorohydrin 367.86
    1,1,1-trichloroethane 228.92
    2-aminoethanol 208.02
    morpholine-4-carbaldehyde 296.33
    sulfolane 185.18
    2,2,4-trimethylpentane 10.89
    2-methyltetrahydrofuran 376.21
    n-hexyl acetate 142.99
    isooctane 12.39
    2-(2-butoxyethoxy)ethanol 264.93
    sec-butyl acetate 104.58
    tert-butyl acetate 184.82
    decalin 14.68
    glycerin 178.68
    diglyme 419.85
    acrylic acid 143.06
    isopropyl myristate 57.19
    n-butyric acid 277.19
    acetyl acetate 171.52
    di(2-ethylhexyl) phthalate 65.06
    ethyl propionate 107.18
    nitromethane 297.06
    1,2-diethoxyethane 230.79
    benzonitrile 152.04
    trioctyl phosphate 48.89
    1-bromopropane 144.96
    gamma-valerolactone 404.78
    n-decanol 61.83
    triethyl phosphate 55.92
    4-methyl-2-pentanol 142.76
    propionitrile 192.24
    vinylene carbonate 190.13
    1,1,2-trichlorotrifluoroethane 256.33
    DMS 130.37
    cumene 52.9
    2-octanol 66.3
    2-hexanone 113.42
    octyl acetate 72.31
    limonene 57.46
    1,2-dimethoxyethane 348.4
    ethyl orthosilicate 59.22
    tributyl phosphate 55.89
    diacetone alcohol 219.14
    N,N-dimethylaniline 87.39
    acrylonitrile 187.33
    aniline 192.73
    1,3-propanediol 337.6
    bromobenzene 136.32
    dibromomethane 227.66
    1,1,2,2-tetrachloroethane 335.27
    2-methyl-cyclohexyl acetate 94.48
    tetrabutyl urea 61.97
    diisobutyl methanol 69.12
    2-phenylethanol 176.79
    styrene 75.46
    dioctyl adipate 74.06
    dimethyl sulfate 94.31
    ethyl butyrate 111.76
    methyl lactate 119.84
    butyl lactate 107.97
    diethyl carbonate 78.75
    propanediol butyl ether 194.39
    triethyl orthoformate 87.94
    p-tert-butyltoluene 47.77
    methyl 4-tert-butylbenzoate 116.8
    morpholine 677.58
    tert-butylamine 227.18
    n-dodecanol 44.15
    dimethoxymethane 317.95
    ethylene carbonate 177.68
    cyrene 126.34
    2-ethoxyethyl acetate 179.69
    2-ethylhexyl acetate 128.35
    1,2,4-trichlorobenzene 142.91
    4-methylpyridine 257.95
    dibutyl ether 78.01
    2,6-dimethyl-4-heptanol 69.12
    DEF 152.58
    dimethyl isosorbide 229.26
    tetrachloroethylene 219.07
    eugenol 123.22
    triacetin 134.13
    span 80 142.3
    1,4-butanediol 100.21
    1,1-dichloroethane 271.17
    2-methyl-1-pentanol 126.2
    methyl formate 152.0
    2-methyl-1-butanol 194.66
    n-decane 9.11
    butyronitrile 226.67
    3,7-dimethyl-1-octanol 96.28
    1-chlorooctane 42.92
    1-chlorotetradecane 15.95
    n-nonane 7.97
    undecane 6.47
    tert-butylcyclohexane 14.0
    cyclooctane 11.87
    cyclopentanol 192.99
    tetrahydropyran 524.97
    tert-amyl methyl ether 130.87
    2,5,8-trioxanonane 254.5
    1-hexene 53.23
    2-isopropoxyethanol 168.43
    2,2,2-trifluoroethanol 124.79
    methyl butyrate 128.7

    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