2,3-Dimethyl-5,6-dithiabicyclo[2.1.1] hexane 5,5-dioxide

Overview IFRA Botanical Request a quote

  • Identifiers

    Molecular formula
    C6H10O2S2

    SMILES
    CC1C(C2SC1S2(=O)=O)C

  • Odor profile

    Odorless 46.75%
    Roasted 41.52%
    Meaty 34.28%
    Sulfurous 30.55%
    Cooked 30.28%
    Savory 25.68%
    Onion 25.63%
    Burnt 23.61%
    Nutty 22.67%
    Garlic 20.67%

    Scent© AI

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.67 (neutral)

    Molecular weight
    178.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    370°C

    Flash point est.
    155.3 ˚C

  • Synonyms

    • KXXBBGPZYBPBEO-UHFFFAOYSA-N
    • 2,3-dimethyl-5,6-dithiabicyclo[2.1.1] hexane 5,5-dioxide
    • 2,3-Dimethyl-5,6-dithiabicyclo[2.1.1]hexane, 5,5-dioxide

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 90.44
    methanol 164.41
    isopropanol 68.71
    water 49.66
    ethyl acetate 123.89
    n-propanol 65.92
    acetone 312.28
    n-butanol 52.39
    acetonitrile 190.0
    DMF 483.9
    toluene 24.86
    isobutanol 40.75
    1,4-dioxane 276.95
    methyl acetate 175.71
    THF 306.46
    2-butanone 156.15
    n-pentanol 34.65
    sec-butanol 49.63
    n-hexane 2.03
    ethylene glycol 115.45
    NMP 416.38
    cyclohexane 8.86
    DMSO 413.37
    n-butyl acetate 72.93
    n-octanol 43.64
    chloroform 317.02
    n-propyl acetate 72.72
    acetic acid 215.27
    dichloromethane 220.39
    cyclohexanone 236.82
    propylene glycol 96.68
    isopropyl acetate 88.37
    DMAc 287.43
    2-ethoxyethanol 123.01
    isopentanol 40.96
    n-heptane 3.77
    ethyl formate 125.51
    1,2-dichloroethane 142.7
    n-hexanol 47.79
    2-methoxyethanol 280.44
    isobutyl acetate 40.94
    tetrachloromethane 49.93
    n-pentyl acetate 63.6
    transcutol 355.93
    n-heptanol 38.25
    ethylbenzene 17.93
    MIBK 78.42
    2-propoxyethanol 151.64
    tert-butanol 74.95
    MTBE 39.61
    2-butoxyethanol 106.12
    propionic acid 128.53
    o-xylene 27.54
    formic acid 245.73
    diethyl ether 52.23
    m-xylene 25.83
    p-xylene 32.08
    chlorobenzene 94.12
    dimethyl carbonate 96.34
    n-octane 2.68
    formamide 482.33
    cyclopentanone 377.97
    2-pentanone 119.53
    anisole 78.44
    cyclopentyl methyl ether 85.13
    gamma-butyrolactone 426.39
    1-methoxy-2-propanol 195.34
    pyridine 169.88
    3-pentanone 87.88
    furfural 493.89
    n-dodecane 3.47
    diethylene glycol 206.33
    diisopropyl ether 20.9
    tert-amyl alcohol 50.62
    acetylacetone 268.84
    n-hexadecane 4.1
    acetophenone 108.41
    methyl propionate 110.36
    isopentyl acetate 63.85
    trichloroethylene 353.93
    n-nonanol 41.26
    cyclohexanol 64.23
    benzyl alcohol 74.9
    2-ethylhexanol 30.92
    isooctanol 30.65
    dipropyl ether 31.27
    1,2-dichlorobenzene 113.61
    ethyl lactate 77.39
    propylene carbonate 242.91
    n-methylformamide 300.27
    2-pentanol 37.42
    n-pentane 3.18
    1-propoxy-2-propanol 104.03
    1-methoxy-2-propyl acetate 118.44
    2-(2-methoxypropoxy) propanol 118.31
    mesitylene 22.79
    ε-caprolactone 194.93
    p-cymene 22.15
    epichlorohydrin 311.35
    1,1,1-trichloroethane 147.69
    2-aminoethanol 116.09
    morpholine-4-carbaldehyde 423.67
    sulfolane 519.2
    2,2,4-trimethylpentane 2.33
    2-methyltetrahydrofuran 135.41
    n-hexyl acetate 91.73
    isooctane 2.52
    2-(2-butoxyethoxy)ethanol 154.67
    sec-butyl acetate 49.14
    tert-butyl acetate 92.18
    decalin 4.64
    glycerin 198.9
    diglyme 281.4
    acrylic acid 170.35
    isopropyl myristate 40.57
    n-butyric acid 118.02
    acetyl acetate 144.64
    di(2-ethylhexyl) phthalate 48.07
    ethyl propionate 67.76
    nitromethane 664.6
    1,2-diethoxyethane 83.56
    benzonitrile 121.9
    trioctyl phosphate 36.45
    1-bromopropane 38.38
    gamma-valerolactone 492.28
    n-decanol 32.3
    triethyl phosphate 45.94
    4-methyl-2-pentanol 27.93
    propionitrile 89.0
    vinylene carbonate 252.78
    1,1,2-trichlorotrifluoroethane 357.63
    DMS 120.86
    cumene 16.36
    2-octanol 30.13
    2-hexanone 70.07
    octyl acetate 54.17
    limonene 28.6
    1,2-dimethoxyethane 184.52
    ethyl orthosilicate 38.86
    tributyl phosphate 42.04
    diacetone alcohol 139.68
    N,N-dimethylaniline 50.81
    acrylonitrile 168.95
    aniline 73.64
    1,3-propanediol 131.93
    bromobenzene 78.61
    dibromomethane 117.56
    1,1,2,2-tetrachloroethane 262.2
    2-methyl-cyclohexyl acetate 66.63
    tetrabutyl urea 60.0
    diisobutyl methanol 23.42
    2-phenylethanol 87.28
    styrene 21.87
    dioctyl adipate 59.36
    dimethyl sulfate 200.29
    ethyl butyrate 64.6
    methyl lactate 140.18
    butyl lactate 77.41
    diethyl carbonate 53.86
    propanediol butyl ether 125.16
    triethyl orthoformate 49.79
    p-tert-butyltoluene 21.67
    methyl 4-tert-butylbenzoate 107.47
    morpholine 226.79
    tert-butylamine 38.13
    n-dodecanol 25.06
    dimethoxymethane 212.09
    ethylene carbonate 185.22
    cyrene 154.55
    2-ethoxyethyl acetate 113.17
    2-ethylhexyl acetate 49.25
    1,2,4-trichlorobenzene 141.63
    4-methylpyridine 130.59
    dibutyl ether 33.94
    2,6-dimethyl-4-heptanol 23.42
    DEF 120.0
    dimethyl isosorbide 211.79
    tetrachloroethylene 188.84
    eugenol 127.77
    triacetin 134.4
    span 80 103.83
    1,4-butanediol 58.47
    1,1-dichloroethane 121.33
    2-methyl-1-pentanol 28.19
    methyl formate 273.7
    2-methyl-1-butanol 34.36
    n-decane 4.93
    butyronitrile 70.87
    3,7-dimethyl-1-octanol 35.65
    1-chlorooctane 22.7
    1-chlorotetradecane 11.24
    n-nonane 4.0
    undecane 4.11
    tert-butylcyclohexane 3.46
    cyclooctane 3.31
    cyclopentanol 101.02
    tetrahydropyran 114.91
    tert-amyl methyl ether 31.0
    2,5,8-trioxanonane 208.78
    1-hexene 7.75
    2-isopropoxyethanol 79.99
    2,2,2-trifluoroethanol 237.64
    methyl butyrate 89.87

    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 0.32%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.22%