1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene

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  • Identifiers

    CAS number
    65563-96-4

    Molecular formula
    C15H24S

    SMILES
    CC1=CCC(C=CCC2(C(S2)CC1)C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Green 51.38%
    Tropical 47.61%
    Fruity 47.3%
    Woody 45.92%
    Sulfurous 41.44%
    Spicy 37.89%
    Herbal 36.11%
    Grapefruit 32.45%
    Black currant 32.14%
    Citrus 30.83%

     

    Flavor
    Woody 61.54%
    Wood 45.03%
    Spice 38.03%
    Green 36.4%
    Herbal 33.96%
    Spicy 32.67%
    Herb 29.99%
    Earthy 29.0%
    Mint 27.38%
    Dry 26.15%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    7.27 (neutral)

    Molecular weight
    236.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    285°C

    Flash point

    • 179.55 ˚C est.

  • Synonyms

    • 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene
    • 65563-96-4
    • DTXSID80793443
    • CHEBI:169124
    • 65563-96-4

  • Applications

    1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene (CAS 65563-96-4) is a sulfur-containing bicyclic diene that can function as a specialty intermediate in organic synthesis. In industrial manufacturing, it may serve as a building block for niche polymers and crosslinking systems, and for coatings and inks where reactive diene functionality is advantageous. In fragrance and cosmetics applications, it may be evaluated as an odorant or fragrance ingredient and could appear as a scent component subject to formulation limits. It may also find use as an intermediate or reactive additive in adhesives and cleaning formulations, depending on regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 64.27
    methanol 31.78
    isopropanol 65.63
    water 0.07
    ethyl acetate 150.5
    n-propanol 74.24
    acetone 133.48
    n-butanol 85.39
    acetonitrile 66.59
    DMF 123.92
    toluene 217.76
    isobutanol 65.44
    1,4-dioxane 326.45
    methyl acetate 130.1
    THF 451.36
    2-butanone 186.55
    n-pentanol 90.09
    sec-butanol 82.03
    n-hexane 34.59
    ethylene glycol 10.87
    NMP 171.48
    cyclohexane 74.33
    DMSO 97.09
    n-butyl acetate 244.92
    n-octanol 133.03
    chloroform 309.38
    n-propyl acetate 162.15
    acetic acid 50.54
    dichloromethane 216.67
    cyclohexanone 281.96
    propylene glycol 31.39
    isopropyl acetate 140.18
    DMAc 179.17
    2-ethoxyethanol 125.69
    isopentanol 83.99
    n-heptane 68.02
    ethyl formate 74.27
    1,2-dichloroethane 134.59
    n-hexanol 166.5
    2-methoxyethanol 114.17
    isobutyl acetate 160.37
    tetrachloromethane 51.27
    n-pentyl acetate 180.69
    transcutol 519.04
    n-heptanol 115.27
    ethylbenzene 144.3
    MIBK 143.19
    2-propoxyethanol 222.74
    tert-butanol 79.99
    MTBE 138.25
    2-butoxyethanol 173.65
    propionic acid 56.12
    o-xylene 143.3
    formic acid 9.59
    diethyl ether 144.56
    m-xylene 164.45
    p-xylene 181.51
    chlorobenzene 189.03
    dimethyl carbonate 58.68
    n-octane 32.89
    formamide 19.62
    cyclopentanone 288.06
    2-pentanone 165.12
    anisole 228.72
    cyclopentyl methyl ether 243.53
    gamma-butyrolactone 213.53
    1-methoxy-2-propanol 130.96
    pyridine 281.04
    3-pentanone 145.24
    furfural 227.25
    n-dodecane 29.59
    diethylene glycol 104.85
    diisopropyl ether 85.8
    tert-amyl alcohol 88.6
    acetylacetone 181.85
    n-hexadecane 34.43
    acetophenone 204.75
    methyl propionate 124.08
    isopentyl acetate 254.81
    trichloroethylene 267.46
    n-nonanol 134.61
    cyclohexanol 118.8
    benzyl alcohol 145.06
    2-ethylhexanol 150.51
    isooctanol 105.76
    dipropyl ether 200.09
    1,2-dichlorobenzene 159.82
    ethyl lactate 80.63
    propylene carbonate 163.19
    n-methylformamide 43.36
    2-pentanol 80.79
    n-pentane 33.29
    1-propoxy-2-propanol 225.01
    1-methoxy-2-propyl acetate 267.14
    2-(2-methoxypropoxy) propanol 217.1
    mesitylene 113.53
    ε-caprolactone 252.95
    p-cymene 137.52
    epichlorohydrin 261.35
    1,1,1-trichloroethane 154.99
    2-aminoethanol 29.08
    morpholine-4-carbaldehyde 262.1
    sulfolane 210.89
    2,2,4-trimethylpentane 26.06
    2-methyltetrahydrofuran 314.15
    n-hexyl acetate 252.03
    isooctane 25.0
    2-(2-butoxyethoxy)ethanol 258.24
    sec-butyl acetate 152.93
    tert-butyl acetate 166.29
    decalin 56.15
    glycerin 35.44
    diglyme 406.94
    acrylic acid 43.8
    isopropyl myristate 140.86
    n-butyric acid 94.3
    acetyl acetate 109.68
    di(2-ethylhexyl) phthalate 126.79
    ethyl propionate 133.36
    nitromethane 87.14
    1,2-diethoxyethane 266.15
    benzonitrile 186.06
    trioctyl phosphate 92.16
    1-bromopropane 132.03
    gamma-valerolactone 352.7
    n-decanol 107.6
    triethyl phosphate 107.29
    4-methyl-2-pentanol 71.54
    propionitrile 82.56
    vinylene carbonate 147.96
    1,1,2-trichlorotrifluoroethane 160.99
    DMS 165.61
    cumene 106.18
    2-octanol 90.43
    2-hexanone 190.45
    octyl acetate 163.79
    limonene 170.56
    1,2-dimethoxyethane 233.9
    ethyl orthosilicate 108.32
    tributyl phosphate 97.95
    diacetone alcohol 141.33
    N,N-dimethylaniline 159.87
    acrylonitrile 79.18
    aniline 142.97
    1,3-propanediol 50.35
    bromobenzene 223.47
    dibromomethane 166.76
    1,1,2,2-tetrachloroethane 238.8
    2-methyl-cyclohexyl acetate 228.75
    tetrabutyl urea 131.47
    diisobutyl methanol 101.0
    2-phenylethanol 201.56
    styrene 162.6
    dioctyl adipate 173.89
    dimethyl sulfate 69.63
    ethyl butyrate 199.4
    methyl lactate 64.96
    butyl lactate 131.16
    diethyl carbonate 128.44
    propanediol butyl ether 169.12
    triethyl orthoformate 170.72
    p-tert-butyltoluene 135.87
    methyl 4-tert-butylbenzoate 180.69
    morpholine 313.3
    tert-butylamine 60.09
    n-dodecanol 86.91
    dimethoxymethane 142.92
    ethylene carbonate 130.31
    cyrene 190.26
    2-ethoxyethyl acetate 238.69
    2-ethylhexyl acetate 238.2
    1,2,4-trichlorobenzene 207.26
    4-methylpyridine 278.46
    dibutyl ether 180.28
    2,6-dimethyl-4-heptanol 101.0
    DEF 142.83
    dimethyl isosorbide 354.7
    tetrachloroethylene 136.63
    eugenol 169.77
    triacetin 234.97
    span 80 200.52
    1,4-butanediol 35.35
    1,1-dichloroethane 145.26
    2-methyl-1-pentanol 96.47
    methyl formate 39.64
    2-methyl-1-butanol 84.31
    n-decane 47.46
    butyronitrile 104.47
    3,7-dimethyl-1-octanol 137.25
    1-chlorooctane 114.35
    1-chlorotetradecane 62.26
    n-nonane 43.69
    undecane 36.6
    tert-butylcyclohexane 46.55
    cyclooctane 45.03
    cyclopentanol 105.24
    tetrahydropyran 342.75
    tert-amyl methyl ether 132.39
    2,5,8-trioxanonane 308.7
    1-hexene 92.88
    2-isopropoxyethanol 129.13
    2,2,2-trifluoroethanol 21.84
    methyl butyrate 153.01

    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