3-Methyl-3H-1,2-dithiole

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  • Identifiers

    Molecular formula
    C4H6S2

    SMILES
    CC1C=CSS1

  • Odor profile

    Sulfurous 73.89%
    Meaty 56.94%
    Onion 53.41%
    Roasted 48.32%
    Garlic 48.19%
    Alliaceous 40.42%
    Cooked 36.6%
    Savory 35.52%
    Beefy 30.48%
    Pungent 23.49%

    Scent© AI

  • Properties

    XLogP3-AA
    1.3

    Molecular weight
    118.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    153°C

    Flash point est.
    54.48 ˚C

  • Synonyms

    • 3-Methyl-3H-1,2-dithiole
    • 3H-1,2-Dithiole, 3-methyl-
    • NKTXJFKBFZWDLD-UHFFFAOYSA-N
    • 5-Methyl-1,2-dithia-3-cyclopentene

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 113.22
    methanol 100.67
    isopropanol 95.85
    water 1.13
    ethyl acetate 348.83
    n-propanol 111.68
    acetone 431.4
    n-butanol 119.73
    acetonitrile 274.33
    DMF 398.31
    toluene 320.59
    isobutanol 83.29
    1,4-dioxane 651.01
    methyl acetate 392.16
    THF 556.13
    2-butanone 382.4
    n-pentanol 97.25
    sec-butanol 109.4
    n-hexane 14.17
    ethylene glycol 44.73
    NMP 441.21
    cyclohexane 43.11
    DMSO 349.75
    n-butyl acetate 268.72
    n-octanol 102.61
    chloroform 899.19
    n-propyl acetate 212.23
    acetic acid 193.77
    dichloromethane 607.09
    cyclohexanone 455.51
    propylene glycol 71.53
    isopropyl acetate 225.03
    DMAc 449.41
    2-ethoxyethanol 219.48
    isopentanol 110.08
    n-heptane 30.96
    ethyl formate 188.4
    1,2-dichloroethane 328.45
    n-hexanol 134.36
    2-methoxyethanol 279.58
    isobutyl acetate 147.07
    tetrachloromethane 168.67
    n-pentyl acetate 177.27
    transcutol 863.11
    n-heptanol 99.28
    ethylbenzene 126.16
    MIBK 197.63
    2-propoxyethanol 269.02
    tert-butanol 139.21
    MTBE 199.42
    2-butoxyethanol 194.04
    propionic acid 169.29
    o-xylene 188.69
    formic acid 56.5
    diethyl ether 223.7
    m-xylene 196.53
    p-xylene 166.98
    chlorobenzene 386.95
    dimethyl carbonate 174.04
    n-octane 14.01
    formamide 119.55
    cyclopentanone 538.65
    2-pentanone 294.86
    anisole 371.01
    cyclopentyl methyl ether 280.59
    gamma-butyrolactone 515.8
    1-methoxy-2-propanol 248.42
    pyridine 573.41
    3-pentanone 257.56
    furfural 651.54
    n-dodecane 14.35
    diethylene glycol 197.39
    diisopropyl ether 99.73
    tert-amyl alcohol 140.7
    acetylacetone 441.28
    n-hexadecane 16.9
    acetophenone 328.91
    methyl propionate 258.51
    isopentyl acetate 224.15
    trichloroethylene 877.61
    n-nonanol 98.79
    cyclohexanol 146.89
    benzyl alcohol 212.57
    2-ethylhexanol 112.37
    isooctanol 85.94
    dipropyl ether 159.05
    1,2-dichlorobenzene 355.13
    ethyl lactate 107.61
    propylene carbonate 310.97
    n-methylformamide 178.43
    2-pentanol 103.42
    n-pentane 20.06
    1-propoxy-2-propanol 237.0
    1-methoxy-2-propyl acetate 321.23
    2-(2-methoxypropoxy) propanol 253.1
    mesitylene 121.62
    ε-caprolactone 389.0
    p-cymene 107.74
    epichlorohydrin 527.12
    1,1,1-trichloroethane 501.89
    2-aminoethanol 82.61
    morpholine-4-carbaldehyde 590.75
    sulfolane 508.82
    2,2,4-trimethylpentane 19.41
    2-methyltetrahydrofuran 389.33
    n-hexyl acetate 207.29
    isooctane 17.08
    2-(2-butoxyethoxy)ethanol 310.06
    sec-butyl acetate 167.5
    tert-butyl acetate 270.61
    decalin 29.1
    glycerin 105.36
    diglyme 604.47
    acrylic acid 171.92
    isopropyl myristate 109.45
    n-butyric acid 216.36
    acetyl acetate 308.61
    di(2-ethylhexyl) phthalate 106.07
    ethyl propionate 185.4
    nitromethane 481.6
    1,2-diethoxyethane 370.07
    benzonitrile 314.69
    trioctyl phosphate 68.18
    1-bromopropane 177.12
    gamma-valerolactone 686.88
    n-decanol 74.2
    triethyl phosphate 112.73
    4-methyl-2-pentanol 83.25
    propionitrile 211.58
    vinylene carbonate 351.57
    1,1,2-trichlorotrifluoroethane 438.38
    DMS 227.97
    cumene 84.8
    2-octanol 73.27
    2-hexanone 219.0
    octyl acetate 131.92
    limonene 144.16
    1,2-dimethoxyethane 387.93
    ethyl orthosilicate 113.19
    tributyl phosphate 83.59
    diacetone alcohol 257.02
    N,N-dimethylaniline 206.17
    acrylonitrile 270.84
    aniline 296.56
    1,3-propanediol 120.48
    bromobenzene 426.22
    dibromomethane 371.34
    1,1,2,2-tetrachloroethane 605.47
    2-methyl-cyclohexyl acetate 181.45
    tetrabutyl urea 108.3
    diisobutyl methanol 86.0
    2-phenylethanol 225.19
    styrene 180.38
    dioctyl adipate 156.13
    dimethyl sulfate 270.27
    ethyl butyrate 215.91
    methyl lactate 137.69
    butyl lactate 131.73
    diethyl carbonate 158.44
    propanediol butyl ether 170.12
    triethyl orthoformate 179.56
    p-tert-butyltoluene 110.74
    methyl 4-tert-butylbenzoate 225.43
    morpholine 511.01
    tert-butylamine 86.35
    n-dodecanol 59.28
    dimethoxymethane 289.25
    ethylene carbonate 265.74
    cyrene 255.69
    2-ethoxyethyl acetate 307.93
    2-ethylhexyl acetate 196.23
    1,2,4-trichlorobenzene 447.78
    4-methylpyridine 510.04
    dibutyl ether 145.44
    2,6-dimethyl-4-heptanol 86.0
    DEF 286.74
    dimethyl isosorbide 425.46
    tetrachloroethylene 397.06
    eugenol 229.49
    triacetin 310.36
    span 80 209.13
    1,4-butanediol 59.96
    1,1-dichloroethane 389.35
    2-methyl-1-pentanol 103.03
    methyl formate 166.06
    2-methyl-1-butanol 102.6
    n-decane 22.04
    butyronitrile 192.36
    3,7-dimethyl-1-octanol 113.27
    1-chlorooctane 84.04
    1-chlorotetradecane 41.2
    n-nonane 20.3
    undecane 17.09
    tert-butylcyclohexane 26.17
    cyclooctane 22.44
    cyclopentanol 142.85
    tetrahydropyran 415.17
    tert-amyl methyl ether 171.14
    2,5,8-trioxanonane 439.63
    1-hexene 54.95
    2-isopropoxyethanol 183.71
    2,2,2-trifluoroethanol 122.91
    methyl butyrate 219.81

    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
Garlic (China) Allium sativum L., fam. Liliaceae 0.01%