2-Methylthiolane-3-thiol

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  • Identifiers

    CAS number
    57067-07-9

    Molecular formula
    C5H10S2

    SMILES
    CC1C(CCS1)S

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 79.66%
    Meaty 79.03%
    Roasted 60.2%
    Onion 54.63%
    Alliaceous 45.1%
    Savory 44.81%
    Garlic 44.09%
    Beefy 44.0%
    Cooked 41.8%
    Burnt 32.1%

     

    Flavor
    Sulfurous 69.78%
    Onion 47.38%
    Meaty 47.21%
    Roasted 46.87%
    Alliaceous 37.34%
    Sulfury 33.59%
    Garlic 32.83%
    Chicken 31.48%
    Savory 27.85%
    Sulfur 27.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.07 (neutral)

    Molecular weight
    134.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 63.62 ˚C est.

  • Synonyms

    • 2-methylthiolane-3-thiol
    • 2-Methylthiolan-3-thiol
    • Tetrahydro-2-methyl-3-thiophenethiol
    • 57067-07-9
    • SCHEMBL11050533
    • CHEBI:173548
    • DPEXPKGKIRGPKJ-UHFFFAOYSA-N
    • DTXSID401250507
    • 2-methyl-tetrahydrothiophen-3-thiol
    • 3-Mercapto-2-methyltetrahydrothiophene
    • 2,5-Anhydro-1,4-dideoxy-2,3-dithiopentitol
    • EN300-1288191
    • 1,2,4,5-Tetradeoxy-1,4-epithio-3-thiopentitol
    • 57067-07-9

  • Applications

    2-Methylthiolane-3-thiol, CAS 57067-07-9, is a sulfur-containing cyclic dithiol with an –SH group and is commonly considered an odor-active ingredient, often used as a fragrance raw material in perfumery and as a fragrance/fixative component in cosmetics and personal care products; it is also evaluated as a chemical synthesis intermediate or building block and has potential applications in polymers and coatings/inks as a thiol crosslinker or curing agent; further use in household and cleaning products may leverage its distinctive odor profile, while all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 260.9
    methanol 248.89
    isopropanol 199.38
    water 2.07
    ethyl acetate 375.71
    n-propanol 223.06
    acetone 363.46
    n-butanol 237.39
    acetonitrile 284.19
    DMF 288.94
    toluene 216.39
    isobutanol 150.62
    1,4-dioxane 753.42
    methyl acetate 320.22
    THF 680.64
    2-butanone 322.74
    n-pentanol 156.78
    sec-butanol 183.22
    n-hexane 18.3
    ethylene glycol 74.18
    NMP 249.11
    cyclohexane 58.29
    DMSO 339.27
    n-butyl acetate 336.3
    n-octanol 132.77
    chloroform 965.14
    n-propyl acetate 223.26
    acetic acid 287.87
    dichloromethane 617.98
    cyclohexanone 424.55
    propylene glycol 113.48
    isopropyl acetate 247.98
    DMAc 285.75
    2-ethoxyethanol 318.25
    isopentanol 208.66
    n-heptane 42.71
    ethyl formate 220.86
    1,2-dichloroethane 344.58
    n-hexanol 227.45
    2-methoxyethanol 412.73
    isobutyl acetate 151.64
    tetrachloromethane 241.08
    n-pentyl acetate 195.83
    transcutol 1061.61
    n-heptanol 143.03
    ethylbenzene 85.73
    MIBK 209.59
    2-propoxyethanol 392.39
    tert-butanol 251.5
    MTBE 240.24
    2-butoxyethanol 260.6
    propionic acid 208.02
    o-xylene 128.98
    formic acid 100.93
    diethyl ether 313.26
    m-xylene 143.14
    p-xylene 129.45
    chlorobenzene 309.67
    dimethyl carbonate 133.63
    n-octane 18.25
    formamide 174.94
    cyclopentanone 450.58
    2-pentanone 278.86
    anisole 254.76
    cyclopentyl methyl ether 283.73
    gamma-butyrolactone 430.26
    1-methoxy-2-propanol 339.27
    pyridine 508.15
    3-pentanone 214.25
    furfural 516.67
    n-dodecane 16.49
    diethylene glycol 308.04
    diisopropyl ether 118.55
    tert-amyl alcohol 193.71
    acetylacetone 419.7
    n-hexadecane 18.52
    acetophenone 220.44
    methyl propionate 226.89
    isopentyl acetate 268.39
    trichloroethylene 760.13
    n-nonanol 127.25
    cyclohexanol 194.61
    benzyl alcohol 189.65
    2-ethylhexanol 159.85
    isooctanol 115.66
    dipropyl ether 204.98
    1,2-dichlorobenzene 275.55
    ethyl lactate 107.44
    propylene carbonate 294.89
    n-methylformamide 180.2
    2-pentanol 176.81
    n-pentane 32.49
    1-propoxy-2-propanol 307.65
    1-methoxy-2-propyl acetate 344.26
    2-(2-methoxypropoxy) propanol 258.83
    mesitylene 99.72
    ε-caprolactone 365.29
    p-cymene 103.05
    epichlorohydrin 456.44
    1,1,1-trichloroethane 463.73
    2-aminoethanol 136.64
    morpholine-4-carbaldehyde 440.29
    sulfolane 399.76
    2,2,4-trimethylpentane 21.56
    2-methyltetrahydrofuran 406.81
    n-hexyl acetate 218.19
    isooctane 22.31
    2-(2-butoxyethoxy)ethanol 349.17
    sec-butyl acetate 163.17
    tert-butyl acetate 293.87
    decalin 27.15
    glycerin 165.25
    diglyme 680.3
    acrylic acid 180.21
    isopropyl myristate 108.18
    n-butyric acid 305.22
    acetyl acetate 310.63
    di(2-ethylhexyl) phthalate 101.04
    ethyl propionate 178.51
    nitromethane 459.19
    1,2-diethoxyethane 432.55
    benzonitrile 270.69
    trioctyl phosphate 74.09
    1-bromopropane 213.99
    gamma-valerolactone 577.41
    n-decanol 96.57
    triethyl phosphate 114.44
    4-methyl-2-pentanol 129.5
    propionitrile 233.55
    vinylene carbonate 309.58
    1,1,2-trichlorotrifluoroethane 384.54
    DMS 186.24
    cumene 69.02
    2-octanol 94.16
    2-hexanone 205.78
    octyl acetate 131.2
    limonene 137.96
    1,2-dimethoxyethane 483.0
    ethyl orthosilicate 118.47
    tributyl phosphate 88.75
    diacetone alcohol 293.45
    N,N-dimethylaniline 145.17
    acrylonitrile 267.5
    aniline 272.31
    1,3-propanediol 218.74
    bromobenzene 316.4
    dibromomethane 424.46
    1,1,2,2-tetrachloroethane 561.74
    2-methyl-cyclohexyl acetate 178.14
    tetrabutyl urea 102.0
    diisobutyl methanol 118.34
    2-phenylethanol 239.04
    styrene 124.74
    dioctyl adipate 144.8
    dimethyl sulfate 172.88
    ethyl butyrate 261.71
    methyl lactate 134.19
    butyl lactate 148.62
    diethyl carbonate 178.67
    propanediol butyl ether 216.02
    triethyl orthoformate 208.77
    p-tert-butyltoluene 110.08
    methyl 4-tert-butylbenzoate 204.13
    morpholine 574.46
    tert-butylamine 168.28
    n-dodecanol 75.82
    dimethoxymethane 310.89
    ethylene carbonate 266.64
    cyrene 207.38
    2-ethoxyethyl acetate 295.42
    2-ethylhexyl acetate 220.31
    1,2,4-trichlorobenzene 321.13
    4-methylpyridine 381.17
    dibutyl ether 171.72
    2,6-dimethyl-4-heptanol 118.34
    DEF 236.47
    dimethyl isosorbide 379.85
    tetrachloroethylene 445.48
    eugenol 205.96
    triacetin 256.45
    span 80 224.55
    1,4-butanediol 97.54
    1,1-dichloroethane 394.18
    2-methyl-1-pentanol 145.45
    methyl formate 149.31
    2-methyl-1-butanol 172.98
    n-decane 26.51
    butyronitrile 261.72
    3,7-dimethyl-1-octanol 138.72
    1-chlorooctane 87.32
    1-chlorotetradecane 42.3
    n-nonane 24.37
    undecane 19.73
    tert-butylcyclohexane 26.66
    cyclooctane 25.44
    cyclopentanol 184.14
    tetrahydropyran 480.32
    tert-amyl methyl ether 170.43
    2,5,8-trioxanonane 454.08
    1-hexene 69.82
    2-isopropoxyethanol 233.4
    2,2,2-trifluoroethanol 140.47
    methyl butyrate 217.21

    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