2-(2-Methyl-1,3-oxathiolan-2-yl)ethanethiol

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  • Identifiers

    CAS number
    95792-16-8

    Molecular formula
    C6H12OS2

    SMILES
    CC1(OCCS1)CCS

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 81.19%
    Meaty 69.17%
    Onion 57.25%
    Tropical 52.56%
    Roasted 48.35%
    Fruity 48.25%
    Alliaceous 45.56%
    Savory 42.1%
    Garlic 40.07%
    Black currant 36.85%

     

    Flavor
    Sulfurous 71.89%
    Onion 55.05%
    Green 51.34%
    Vegetable 47.61%
    Sulfury 44.46%
    Meaty 42.57%
    Garlic 40.55%
    Roasted 39.78%
    Tropical 39.05%
    Alliaceous 33.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    6.23 (neutral)

    Molecular weight
    164.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    247°C

    Flash point

    • 81.89 ˚C est.

  • Synonyms

    • 95792-16-8
    • 2-(2-methyl-1,3-oxathiolan-2-yl)ethanethiol
    • 2-METHYL-1,3-OXATHIOLANE-2-ETHANETHIOL
    • DTXSID30692836
    • AKOS015950877
    • 2-(2-methyl-1,3-oxathiolan-2-yl)ethane-1-thiol
    • 792M168
    • 95792-16-8

  • Applications

    For 2-(2-Methyl-1,3-oxathiolan-2-yl)ethanethiol (CAS 95792-16-8), the compound is primarily used as an organic synthesis intermediate, providing a masked thiol functionality that enables subsequent transformations; it is commonly evaluated as a building block for organosulfur and heterocyclic compounds in pharmaceutical research; it also serves as a precursor for thiol-ene based polymerizations and crosslinking in coatings and adhesives; in fragrance and flavor science, it may be employed as an odorant intermediate or scent-building block; and in specialty chemicals, it can function as a reactive-site precursor for the synthesis of more complex derivatives. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1085.87
    methanol 1581.94
    isopropanol 850.09
    water 70.36
    ethyl acetate 629.93
    n-propanol 902.97
    acetone 1105.18
    n-butanol 705.3
    acetonitrile 861.5
    DMF 1300.58
    toluene 423.72
    isobutanol 647.04
    1,4-dioxane 1454.56
    methyl acetate 769.66
    THF 1282.73
    2-butanone 770.84
    n-pentanol 516.36
    sec-butanol 700.8
    n-hexane 59.34
    ethylene glycol 710.7
    NMP 922.96
    cyclohexane 131.35
    DMSO 1248.88
    n-butyl acetate 314.11
    n-octanol 332.85
    chloroform 2381.95
    n-propyl acetate 355.63
    acetic acid 1028.36
    dichloromethane 1760.85
    cyclohexanone 955.82
    propylene glycol 759.88
    isopropyl acetate 390.95
    DMAc 983.55
    2-ethoxyethanol 1065.89
    isopentanol 503.1
    n-heptane 71.95
    ethyl formate 444.96
    1,2-dichloroethane 867.4
    n-hexanol 505.82
    2-methoxyethanol 1545.18
    isobutyl acetate 272.42
    tetrachloromethane 525.55
    n-pentyl acetate 295.04
    transcutol 1694.1
    n-heptanol 314.87
    ethylbenzene 168.51
    MIBK 380.0
    2-propoxyethanol 995.58
    tert-butanol 811.38
    MTBE 512.84
    2-butoxyethanol 583.77
    propionic acid 736.38
    o-xylene 278.22
    formic acid 594.15
    diethyl ether 621.81
    m-xylene 287.79
    p-xylene 242.8
    chlorobenzene 513.7
    dimethyl carbonate 308.41
    n-octane 36.17
    formamide 671.63
    cyclopentanone 1015.03
    2-pentanone 565.84
    anisole 495.36
    cyclopentyl methyl ether 646.11
    gamma-butyrolactone 993.88
    1-methoxy-2-propanol 1122.44
    pyridine 887.45
    3-pentanone 470.97
    furfural 1094.77
    n-dodecane 41.01
    diethylene glycol 1078.59
    diisopropyl ether 203.55
    tert-amyl alcohol 588.62
    acetylacetone 718.66
    n-hexadecane 45.52
    acetophenone 413.7
    methyl propionate 537.94
    isopentyl acetate 289.69
    trichloroethylene 1523.47
    n-nonanol 280.46
    cyclohexanol 683.82
    benzyl alcohol 438.67
    2-ethylhexanol 264.15
    isooctanol 245.26
    dipropyl ether 288.68
    1,2-dichlorobenzene 462.46
    ethyl lactate 271.59
    propylene carbonate 516.56
    n-methylformamide 749.45
    2-pentanol 476.59
    n-pentane 85.65
    1-propoxy-2-propanol 603.4
    1-methoxy-2-propyl acetate 442.59
    2-(2-methoxypropoxy) propanol 455.81
    mesitylene 188.45
    ε-caprolactone 710.12
    p-cymene 145.41
    epichlorohydrin 1071.99
    1,1,1-trichloroethane 972.57
    2-aminoethanol 908.46
    morpholine-4-carbaldehyde 1207.66
    sulfolane 984.69
    2,2,4-trimethylpentane 55.86
    2-methyltetrahydrofuran 862.74
    n-hexyl acetate 414.82
    isooctane 44.36
    2-(2-butoxyethoxy)ethanol 610.97
    sec-butyl acetate 263.42
    tert-butyl acetate 391.89
    decalin 63.24
    glycerin 1014.19
    diglyme 1102.77
    acrylic acid 715.3
    isopropyl myristate 178.89
    n-butyric acid 659.49
    acetyl acetate 475.75
    di(2-ethylhexyl) phthalate 174.25
    ethyl propionate 315.13
    nitromethane 1349.58
    1,2-diethoxyethane 515.82
    benzonitrile 487.99
    trioctyl phosphate 136.84
    1-bromopropane 524.45
    gamma-valerolactone 1331.95
    n-decanol 212.36
    triethyl phosphate 157.7
    4-methyl-2-pentanol 276.36
    propionitrile 598.71
    vinylene carbonate 578.13
    1,1,2-trichlorotrifluoroethane 1024.51
    DMS 354.35
    cumene 140.25
    2-octanol 223.87
    2-hexanone 413.02
    octyl acetate 217.65
    limonene 212.05
    1,2-dimethoxyethane 1098.03
    ethyl orthosilicate 158.85
    tributyl phosphate 147.89
    diacetone alcohol 503.05
    N,N-dimethylaniline 322.24
    acrylonitrile 708.68
    aniline 574.14
    1,3-propanediol 929.08
    bromobenzene 517.36
    dibromomethane 1137.59
    1,1,2,2-tetrachloroethane 1299.75
    2-methyl-cyclohexyl acetate 244.37
    tetrabutyl urea 184.61
    diisobutyl methanol 175.0
    2-phenylethanol 385.09
    styrene 233.46
    dioctyl adipate 228.79
    dimethyl sulfate 476.99
    ethyl butyrate 246.47
    methyl lactate 442.14
    butyl lactate 253.02
    diethyl carbonate 184.72
    propanediol butyl ether 575.53
    triethyl orthoformate 220.67
    p-tert-butyltoluene 153.15
    methyl 4-tert-butylbenzoate 362.12
    morpholine 1293.39
    tert-butylamine 508.46
    n-dodecanol 168.95
    dimethoxymethane 904.44
    ethylene carbonate 482.13
    cyrene 434.09
    2-ethoxyethyl acetate 439.07
    2-ethylhexyl acetate 237.27
    1,2,4-trichlorobenzene 589.74
    4-methylpyridine 772.6
    dibutyl ether 252.06
    2,6-dimethyl-4-heptanol 175.0
    DEF 583.04
    dimethyl isosorbide 554.64
    tetrachloroethylene 939.58
    eugenol 384.46
    triacetin 450.02
    span 80 414.08
    1,4-butanediol 556.68
    1,1-dichloroethane 1049.81
    2-methyl-1-pentanol 385.54
    methyl formate 583.45
    2-methyl-1-butanol 518.03
    n-decane 64.11
    butyronitrile 534.03
    3,7-dimethyl-1-octanol 274.39
    1-chlorooctane 210.69
    1-chlorotetradecane 94.77
    n-nonane 61.06
    undecane 49.14
    tert-butylcyclohexane 68.03
    cyclooctane 53.23
    cyclopentanol 728.99
    tetrahydropyran 973.06
    tert-amyl methyl ether 386.31
    2,5,8-trioxanonane 762.49
    1-hexene 194.11
    2-isopropoxyethanol 685.86
    2,2,2-trifluoroethanol 524.45
    methyl butyrate 374.17

    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