5,6-Dimethyl-2,3,7-trithiabicyclo[2.2.1]heptane

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  • Identifiers

    Molecular formula
    C6H10S3

    SMILES
    CC1C(C2SC1SS2)C

  • Odor profile

    Meaty 65.82%
    Sulfurous 62.66%
    Roasted 56.43%
    Onion 43.6%
    Cooked 40.98%
    Savory 36.4%
    Beefy 35.2%
    Garlic 34.43%
    Alliaceous 31.84%
    Nutty 31.69%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    4.41 (weak acid)

    Molecular weight
    178.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    275°C

    Flash point est.
    130.13 ˚C

  • Synonyms

    • 5,6-Dimethyl-2,3,7-trithiabicyclo[2.2.1]heptane
    • VPUSWHBKDZKTGL-UHFFFAOYSA-N
    • 5,6-dimethyl-2,3,7-trithiabicyclo[2.2.1] heptane

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 69.92
    methanol 66.67
    isopropanol 58.78
    water 2.19
    ethyl acetate 224.48
    n-propanol 63.21
    acetone 340.11
    n-butanol 67.81
    acetonitrile 171.95
    DMF 351.23
    toluene 143.06
    isobutanol 49.15
    1,4-dioxane 497.85
    methyl acetate 246.0
    THF 563.58
    2-butanone 227.34
    n-pentanol 50.15
    sec-butanol 49.85
    n-hexane 5.45
    ethylene glycol 36.76
    NMP 402.01
    cyclohexane 22.14
    DMSO 302.83
    n-butyl acetate 168.61
    n-octanol 57.57
    chloroform 566.27
    n-propyl acetate 145.69
    acetic acid 144.66
    dichloromethane 428.35
    cyclohexanone 413.85
    propylene glycol 39.13
    isopropyl acetate 158.0
    DMAc 279.6
    2-ethoxyethanol 132.41
    isopentanol 62.56
    n-heptane 12.52
    ethyl formate 171.15
    1,2-dichloroethane 263.4
    n-hexanol 78.97
    2-methoxyethanol 204.05
    isobutyl acetate 107.73
    tetrachloromethane 118.05
    n-pentyl acetate 134.33
    transcutol 431.33
    n-heptanol 61.43
    ethylbenzene 60.5
    MIBK 133.16
    2-propoxyethanol 189.01
    tert-butanol 77.99
    MTBE 95.37
    2-butoxyethanol 138.5
    propionic acid 105.94
    o-xylene 90.59
    formic acid 59.21
    diethyl ether 116.19
    m-xylene 99.7
    p-xylene 94.78
    chlorobenzene 260.81
    dimethyl carbonate 148.59
    n-octane 7.22
    formamide 130.43
    cyclopentanone 602.46
    2-pentanone 191.84
    anisole 192.19
    cyclopentyl methyl ether 211.51
    gamma-butyrolactone 593.77
    1-methoxy-2-propanol 169.1
    pyridine 338.04
    3-pentanone 159.79
    furfural 602.58
    n-dodecane 7.43
    diethylene glycol 175.06
    diisopropyl ether 51.05
    tert-amyl alcohol 60.72
    acetylacetone 368.02
    n-hexadecane 8.99
    acetophenone 203.82
    methyl propionate 182.86
    isopentyl acetate 152.09
    trichloroethylene 635.96
    n-nonanol 57.61
    cyclohexanol 97.58
    benzyl alcohol 134.54
    2-ethylhexanol 62.08
    isooctanol 54.49
    dipropyl ether 89.2
    1,2-dichlorobenzene 265.04
    ethyl lactate 84.86
    propylene carbonate 333.44
    n-methylformamide 186.47
    2-pentanol 52.58
    n-pentane 8.36
    1-propoxy-2-propanol 153.46
    1-methoxy-2-propyl acetate 251.72
    2-(2-methoxypropoxy) propanol 142.19
    mesitylene 67.07
    ε-caprolactone 325.29
    p-cymene 60.42
    epichlorohydrin 493.86
    1,1,1-trichloroethane 339.88
    2-aminoethanol 52.31
    morpholine-4-carbaldehyde 503.27
    sulfolane 569.72
    2,2,4-trimethylpentane 7.48
    2-methyltetrahydrofuran 296.59
    n-hexyl acetate 151.47
    isooctane 7.6
    2-(2-butoxyethoxy)ethanol 182.1
    sec-butyl acetate 105.71
    tert-butyl acetate 180.21
    decalin 13.73
    glycerin 78.82
    diglyme 377.08
    acrylic acid 122.74
    isopropyl myristate 76.03
    n-butyric acid 151.62
    acetyl acetate 241.79
    di(2-ethylhexyl) phthalate 76.94
    ethyl propionate 125.91
    nitromethane 450.62
    1,2-diethoxyethane 184.4
    benzonitrile 222.63
    trioctyl phosphate 57.21
    1-bromopropane 98.02
    gamma-valerolactone 744.73
    n-decanol 45.34
    triethyl phosphate 85.63
    4-methyl-2-pentanol 44.28
    propionitrile 121.46
    vinylene carbonate 366.61
    1,1,2-trichlorotrifluoroethane 342.35
    DMS 192.14
    cumene 44.56
    2-octanol 46.66
    2-hexanone 135.85
    octyl acetate 92.94
    limonene 76.26
    1,2-dimethoxyethane 269.56
    ethyl orthosilicate 78.99
    tributyl phosphate 68.81
    diacetone alcohol 167.39
    N,N-dimethylaniline 109.04
    acrylonitrile 183.65
    aniline 163.74
    1,3-propanediol 92.1
    bromobenzene 273.92
    dibromomethane 252.12
    1,1,2,2-tetrachloroethane 411.49
    2-methyl-cyclohexyl acetate 125.54
    tetrabutyl urea 84.37
    diisobutyl methanol 50.77
    2-phenylethanol 154.08
    styrene 84.02
    dioctyl adipate 102.46
    dimethyl sulfate 228.17
    ethyl butyrate 134.32
    methyl lactate 120.16
    butyl lactate 109.57
    diethyl carbonate 109.0
    propanediol butyl ether 118.72
    triethyl orthoformate 114.07
    p-tert-butyltoluene 64.32
    methyl 4-tert-butylbenzoate 165.05
    morpholine 354.22
    tert-butylamine 45.56
    n-dodecanol 36.24
    dimethoxymethane 253.8
    ethylene carbonate 295.98
    cyrene 192.04
    2-ethoxyethyl acetate 227.0
    2-ethylhexyl acetate 130.16
    1,2,4-trichlorobenzene 308.35
    4-methylpyridine 315.88
    dibutyl ether 73.99
    2,6-dimethyl-4-heptanol 50.77
    DEF 190.36
    dimethyl isosorbide 296.82
    tetrachloroethylene 285.1
    eugenol 163.0
    triacetin 207.27
    span 80 129.69
    1,4-butanediol 46.33
    1,1-dichloroethane 255.34
    2-methyl-1-pentanol 48.21
    methyl formate 206.08
    2-methyl-1-butanol 50.8
    n-decane 11.55
    butyronitrile 118.16
    3,7-dimethyl-1-octanol 61.76
    1-chlorooctane 47.78
    1-chlorotetradecane 23.14
    n-nonane 9.93
    undecane 9.07
    tert-butylcyclohexane 11.68
    cyclooctane 10.75
    cyclopentanol 119.92
    tetrahydropyran 262.76
    tert-amyl methyl ether 78.37
    2,5,8-trioxanonane 265.97
    1-hexene 21.34
    2-isopropoxyethanol 107.06
    2,2,2-trifluoroethanol 129.27
    methyl butyrate 152.84

    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

Botanical

Name CAS Botanical Proportion
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.23%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.12%