4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene

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  • Identifiers

    CAS number
    6784-08-3

    Molecular formula
    C10H16S

    SMILES
    CC1=CCC2CC1SC2(C)C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 77.26%
    Tropical 74.35%
    Sulfurous 73.09%
    Fruity 72.89%
    Herbal 51.07%
    Woody 48.05%
    Black currant 46.36%
    Vegetable 45.15%
    Mint 42.65%
    Fresh 41.79%

     

    Flavor
    Green 58.45%
    Woody 53.13%
    Wood 41.32%
    Herbal 40.25%
    Earthy 37.31%
    Spice 35.64%
    Spicy 30.84%
    Herb 30.52%
    Minty 29.86%
    Mint 29.71%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.29 (weak base)

    Molecular weight
    168.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    232°C

    Flash point

    • 88.05 ˚C est.

  • Synonyms

    • 4,7,7-trimethyl-6-thiabicyclo[3.2.1]oct-3-ene
    • EINECS 229-845-5
    • 4,7,7-Trimethyl-6-thiabicyclo(3.2.1)oct-3-ene
    • 6-Thiabicyclo[3.2.1]oct-3-ene, 4,7,7-trimethyl-
    • DTXSID6052378
    • 6-Thiabicyclo(3.2.1)oct-3-ene, 4,7,7-trimethyl-
    • RefChem:286008
    • DTXCID0030950
    • 229-845-5
    • 6784-08-3
    • SCHEMBL20471312
    • ODZMYNHWVMNAFY-UHFFFAOYSA-N
    • DB-284331
    • NS00036217
    • 6784-08-3

  • Applications

    4,7,7-Trimethyl-6-thiabicyclo[3.2.1]oct-3-ene (CAS 6784-08-3) may serve as a synthetic intermediate in niche chemical production, particularly in the fields of pharmaceuticals and agrochemicals; it is used as a building block or starting material for the synthesis of complex molecules and for functionalization steps; in fragrance and flavor chemistry, it is evaluated as a niche odorant or aroma modifier; in the polymers and coatings sector, it can act as a reactive intermediate or monomer precursor for specialty materials; and it is also considered in R&D contexts as a tool compound for exploring sulfur-containing bicyclic frameworks. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 335.68
    methanol 269.5
    isopropanol 372.97
    water 2.39
    ethyl acetate 843.91
    n-propanol 363.85
    acetone 1121.8
    n-butanol 352.55
    acetonitrile 627.69
    DMF 1187.3
    toluene 689.99
    isobutanol 313.46
    1,4-dioxane 1642.09
    methyl acetate 871.52
    THF 1811.7
    2-butanone 929.54
    n-pentanol 243.01
    sec-butanol 331.44
    n-hexane 66.02
    ethylene glycol 117.47
    NMP 775.08
    cyclohexane 150.96
    DMSO 673.07
    n-butyl acetate 757.24
    n-octanol 331.8
    chloroform 1766.0
    n-propyl acetate 506.95
    acetic acid 284.48
    dichloromethane 1273.68
    cyclohexanone 1100.46
    propylene glycol 187.92
    isopropyl acetate 657.58
    DMAc 954.16
    2-ethoxyethanol 484.63
    isopentanol 324.67
    n-heptane 103.3
    ethyl formate 489.45
    1,2-dichloroethane 789.1
    n-hexanol 482.91
    2-methoxyethanol 703.77
    isobutyl acetate 429.22
    tetrachloromethane 416.59
    n-pentyl acetate 478.4
    transcutol 1448.89
    n-heptanol 308.6
    ethylbenzene 336.76
    MIBK 586.09
    2-propoxyethanol 892.57
    tert-butanol 485.16
    MTBE 648.8
    2-butoxyethanol 541.16
    propionic acid 331.62
    o-xylene 428.14
    formic acid 92.8
    diethyl ether 601.71
    m-xylene 511.58
    p-xylene 459.25
    chlorobenzene 729.03
    dimethyl carbonate 514.35
    n-octane 58.86
    formamide 212.1
    cyclopentanone 1439.45
    2-pentanone 767.02
    anisole 785.35
    cyclopentyl methyl ether 827.24
    gamma-butyrolactone 1251.35
    1-methoxy-2-propanol 709.39
    pyridine 993.54
    3-pentanone 663.59
    furfural 1182.9
    n-dodecane 57.59
    diethylene glycol 575.76
    diisopropyl ether 319.51
    tert-amyl alcohol 367.95
    acetylacetone 1094.09
    n-hexadecane 68.06
    acetophenone 621.39
    methyl propionate 704.11
    isopentyl acetate 703.15
    trichloroethylene 1604.51
    n-nonanol 306.31
    cyclohexanol 391.61
    benzyl alcohol 431.25
    2-ethylhexanol 339.61
    isooctanol 261.18
    dipropyl ether 522.52
    1,2-dichlorobenzene 701.31
    ethyl lactate 285.24
    propylene carbonate 768.44
    n-methylformamide 498.24
    2-pentanol 295.67
    n-pentane 77.64
    1-propoxy-2-propanol 716.62
    1-methoxy-2-propyl acetate 911.03
    2-(2-methoxypropoxy) propanol 538.95
    mesitylene 367.16
    ε-caprolactone 893.11
    p-cymene 286.61
    epichlorohydrin 1313.79
    1,1,1-trichloroethane 1075.32
    2-aminoethanol 201.56
    morpholine-4-carbaldehyde 1239.52
    sulfolane 1087.8
    2,2,4-trimethylpentane 59.17
    2-methyltetrahydrofuran 1021.6
    n-hexyl acetate 664.8
    isooctane 68.19
    2-(2-butoxyethoxy)ethanol 660.2
    sec-butyl acetate 427.67
    tert-butyl acetate 760.01
    decalin 101.89
    glycerin 256.12
    diglyme 1229.3
    acrylic acid 291.32
    isopropyl myristate 331.1
    n-butyric acid 484.78
    acetyl acetate 713.83
    di(2-ethylhexyl) phthalate 249.88
    ethyl propionate 489.77
    nitromethane 865.66
    1,2-diethoxyethane 770.27
    benzonitrile 625.57
    trioctyl phosphate 205.06
    1-bromopropane 513.15
    gamma-valerolactone 1680.12
    n-decanol 237.85
    triethyl phosphate 287.58
    4-methyl-2-pentanol 250.64
    propionitrile 538.12
    vinylene carbonate 823.37
    1,1,2-trichlorotrifluoroethane 767.5
    DMS 666.33
    cumene 257.97
    2-octanol 232.11
    2-hexanone 516.36
    octyl acetate 378.2
    limonene 355.41
    1,2-dimethoxyethane 971.85
    ethyl orthosilicate 278.51
    tributyl phosphate 253.24
    diacetone alcohol 640.46
    N,N-dimethylaniline 476.96
    acrylonitrile 627.27
    aniline 551.3
    1,3-propanediol 326.0
    bromobenzene 859.07
    dibromomethane 802.77
    1,1,2,2-tetrachloroethane 1251.74
    2-methyl-cyclohexyl acetate 445.83
    tetrabutyl urea 290.52
    diisobutyl methanol 259.87
    2-phenylethanol 559.36
    styrene 404.16
    dioctyl adipate 368.45
    dimethyl sulfate 625.13
    ethyl butyrate 518.84
    methyl lactate 399.54
    butyl lactate 364.54
    diethyl carbonate 381.28
    propanediol butyl ether 465.28
    triethyl orthoformate 429.62
    p-tert-butyltoluene 311.92
    methyl 4-tert-butylbenzoate 555.15
    morpholine 1268.89
    tert-butylamine 324.7
    n-dodecanol 189.7
    dimethoxymethane 976.58
    ethylene carbonate 712.27
    cyrene 472.09
    2-ethoxyethyl acetate 706.79
    2-ethylhexyl acetate 588.56
    1,2,4-trichlorobenzene 809.83
    4-methylpyridine 979.25
    dibutyl ether 421.98
    2,6-dimethyl-4-heptanol 259.87
    DEF 665.01
    dimethyl isosorbide 891.92
    tetrachloroethylene 774.83
    eugenol 517.39
    triacetin 652.46
    span 80 452.89
    1,4-butanediol 147.73
    1,1-dichloroethane 964.75
    2-methyl-1-pentanol 224.79
    methyl formate 512.13
    2-methyl-1-butanol 291.82
    n-decane 88.32
    butyronitrile 498.74
    3,7-dimethyl-1-octanol 332.65
    1-chlorooctane 283.63
    1-chlorotetradecane 141.1
    n-nonane 81.7
    undecane 70.1
    tert-butylcyclohexane 100.22
    cyclooctane 85.39
    cyclopentanol 439.66
    tetrahydropyran 1082.2
    tert-amyl methyl ether 448.44
    2,5,8-trioxanonane 782.21
    1-hexene 205.35
    2-isopropoxyethanol 416.41
    2,2,2-trifluoroethanol 228.19
    methyl butyrate 552.98

    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