4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane

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  • Identifiers

    CAS number
    94633-00-8

    Molecular formula
    C8H16OS2

    SMILES
    CC1C(SC(O1)CCSC)C

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 74.89%
    Meaty 68.31%
    Onion 57.23%
    Roasted 56.19%
    Savory 45.98%
    Alliaceous 45.02%
    Cooked 41.78%
    Garlic 39.78%
    Nutty 36.68%
    Vegetable 36.19%

     

    Flavor
    Sulfurous 66.5%
    Green 50.1%
    Onion 44.73%
    Tropical 38.25%
    Vegetable 38.03%
    Roasted 33.17%
    Meaty 32.88%
    Alliaceous 32.25%
    Sulfury 32.0%
    Garlic 30.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    5.48 (weak acid)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Flash point

    • 105.5 ˚C est.

  • Synonyms

    • 4,5-DIMETHYL-2-(2-(METHYLTHIO)ETHYL)-1,3-OXATHIOLANE
    • 94633-00-8
    • 4,5-DIMETHYL-2-[2-(METHYLTHIO)ETHYL]-1,3-OXATHIOLANE
    • SCHEMBL10948191
    • DTXSID70606755
    • 4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane
    • 94633-00-8

  • Applications

    4,5-Dimethyl-2-[2-(methylsulfanyl)ethyl]-1,3-oxathiolane (CAS 94633-00-8) is primarily used as an intermediate in the synthesis of pharmaceuticals and other specialty chemicals; it is also evaluated as a building block or component for fragrance ingredients, cosmetic formulations, and personal care products. The oxathiolane ring bearing a methylsulfanyl substituent can serve as a scaffold for polymers, coatings, and adhesive systems in industrial applications. Additionally, it is commonly used as a starting material in synthetic sequences to construct new compounds and to modify the properties of organic chains in processing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1874.56
    methanol 1812.19
    isopropanol 1399.45
    water 12.22
    ethyl acetate 1546.82
    n-propanol 1395.37
    acetone 1453.71
    n-butanol 1414.81
    acetonitrile 1402.06
    DMF 941.06
    toluene 1229.36
    isobutanol 1067.21
    1,4-dioxane 3528.17
    methyl acetate 1228.85
    THF 2999.36
    2-butanone 1250.28
    n-pentanol 1047.52
    sec-butanol 1142.92
    n-hexane 230.99
    ethylene glycol 406.87
    NMP 817.83
    cyclohexane 739.52
    DMSO 1273.23
    n-butyl acetate 1319.25
    n-octanol 632.55
    chloroform 5789.49
    n-propyl acetate 1006.14
    acetic acid 1746.0
    dichloromethane 3602.03
    cyclohexanone 2045.24
    propylene glycol 536.22
    isopropyl acetate 1020.54
    DMAc 910.68
    2-ethoxyethanol 1550.66
    isopentanol 1164.74
    n-heptane 237.75
    ethyl formate 1039.11
    1,2-dichloroethane 1851.4
    n-hexanol 1253.74
    2-methoxyethanol 1898.1
    isobutyl acetate 703.38
    tetrachloromethane 1278.32
    n-pentyl acetate 828.43
    transcutol 3673.77
    n-heptanol 647.47
    ethylbenzene 500.51
    MIBK 702.8
    2-propoxyethanol 1720.04
    tert-butanol 1433.09
    MTBE 1259.91
    2-butoxyethanol 1009.24
    propionic acid 988.64
    o-xylene 599.64
    formic acid 590.16
    diethyl ether 1586.3
    m-xylene 673.0
    p-xylene 693.63
    chlorobenzene 1544.76
    dimethyl carbonate 348.96
    n-octane 96.54
    formamide 637.27
    cyclopentanone 1528.58
    2-pentanone 1036.3
    anisole 954.24
    cyclopentyl methyl ether 1344.21
    gamma-butyrolactone 1559.19
    1-methoxy-2-propanol 1350.41
    pyridine 2473.24
    3-pentanone 781.84
    furfural 1914.22
    n-dodecane 83.78
    diethylene glycol 1206.25
    diisopropyl ether 497.12
    tert-amyl alcohol 1069.24
    acetylacetone 1129.37
    n-hexadecane 96.13
    acetophenone 794.28
    methyl propionate 849.99
    isopentyl acetate 1041.03
    trichloroethylene 3479.99
    n-nonanol 544.55
    cyclohexanol 1460.81
    benzyl alcohol 872.0
    2-ethylhexanol 717.29
    isooctanol 505.18
    dipropyl ether 826.91
    1,2-dichlorobenzene 1193.14
    ethyl lactate 398.86
    propylene carbonate 1177.44
    n-methylformamide 701.58
    2-pentanol 959.42
    n-pentane 273.84
    1-propoxy-2-propanol 1222.63
    1-methoxy-2-propyl acetate 1030.69
    2-(2-methoxypropoxy) propanol 712.51
    mesitylene 443.38
    ε-caprolactone 1749.8
    p-cymene 363.53
    epichlorohydrin 2034.11
    1,1,1-trichloroethane 2364.15
    2-aminoethanol 775.17
    morpholine-4-carbaldehyde 1639.47
    sulfolane 1181.81
    2,2,4-trimethylpentane 139.28
    2-methyltetrahydrofuran 2127.98
    n-hexyl acetate 979.28
    isooctane 112.49
    2-(2-butoxyethoxy)ethanol 1091.37
    sec-butyl acetate 697.8
    tert-butyl acetate 924.66
    decalin 227.72
    glycerin 719.72
    diglyme 2087.68
    acrylic acid 815.6
    isopropyl myristate 373.26
    n-butyric acid 1734.28
    acetyl acetate 1108.38
    di(2-ethylhexyl) phthalate 337.42
    ethyl propionate 652.77
    nitromethane 1706.49
    1,2-diethoxyethane 1491.19
    benzonitrile 1395.62
    trioctyl phosphate 254.31
    1-bromopropane 1365.71
    gamma-valerolactone 2277.65
    n-decanol 377.76
    triethyl phosphate 342.89
    4-methyl-2-pentanol 550.5
    propionitrile 1133.18
    vinylene carbonate 1293.86
    1,1,2-trichlorotrifluoroethane 1567.98
    DMS 593.33
    cumene 334.5
    2-octanol 450.42
    2-hexanone 903.23
    octyl acetate 465.05
    limonene 556.4
    1,2-dimethoxyethane 2129.35
    ethyl orthosilicate 379.05
    tributyl phosphate 316.15
    diacetone alcohol 802.9
    N,N-dimethylaniline 556.7
    acrylonitrile 1123.12
    aniline 1354.65
    1,3-propanediol 1171.21
    bromobenzene 1683.21
    dibromomethane 2615.64
    1,1,2,2-tetrachloroethane 2846.59
    2-methyl-cyclohexyl acetate 627.85
    tetrabutyl urea 341.25
    diisobutyl methanol 379.41
    2-phenylethanol 905.46
    styrene 728.09
    dioctyl adipate 488.0
    dimethyl sulfate 402.48
    ethyl butyrate 810.43
    methyl lactate 445.3
    butyl lactate 543.07
    diethyl carbonate 573.71
    propanediol butyl ether 866.8
    triethyl orthoformate 639.21
    p-tert-butyltoluene 363.19
    methyl 4-tert-butylbenzoate 588.58
    morpholine 3150.07
    tert-butylamine 1015.95
    n-dodecanol 283.39
    dimethoxymethane 1081.37
    ethylene carbonate 1221.69
    cyrene 601.42
    2-ethoxyethyl acetate 1080.0
    2-ethylhexyl acetate 840.58
    1,2,4-trichlorobenzene 1348.99
    4-methylpyridine 2083.86
    dibutyl ether 749.63
    2,6-dimethyl-4-heptanol 379.41
    DEF 967.3
    dimethyl isosorbide 991.85
    tetrachloroethylene 2213.58
    eugenol 595.49
    triacetin 837.38
    span 80 718.48
    1,4-butanediol 576.37
    1,1-dichloroethane 2300.53
    2-methyl-1-pentanol 824.73
    methyl formate 570.64
    2-methyl-1-butanol 995.99
    n-decane 146.66
    butyronitrile 1419.16
    3,7-dimethyl-1-octanol 572.42
    1-chlorooctane 443.05
    1-chlorotetradecane 182.65
    n-nonane 142.13
    undecane 105.37
    tert-butylcyclohexane 178.86
    cyclooctane 220.64
    cyclopentanol 1203.06
    tetrahydropyran 3060.87
    tert-amyl methyl ether 795.27
    2,5,8-trioxanonane 1222.91
    1-hexene 633.73
    2-isopropoxyethanol 1049.91
    2,2,2-trifluoroethanol 639.49
    methyl butyrate 898.47

    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