2-Methyl-3-thioacetoxytetrahydrofuran

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  • Identifiers

    CAS number
    252736-41-7

    Molecular formula
    C7H12O2S

    SMILES
    CC1C(CCO1)SC(=O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Meaty 85.43%
    Sulfurous 84.01%
    Roasted 73.89%
    Onion 57.35%
    Savory 50.04%
    Cooked 42.68%
    Alliaceous 39.81%
    Beefy 38.0%
    Burnt 37.86%
    Coffee 37.22%

     

    Flavor
    Roasted 50.98%
    Sulfurous 48.77%
    Onion 44.74%
    Meaty 42.44%
    Sulfury 42.26%
    Cooked 31.87%
    Vegetable 29.77%
    Cabbage 28.95%
    Garlic 27.37%
    Chicken 27.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    6.47 (neutral)

    Molecular weight
    160.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 82.24 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • A76TWL9RSP
    • Fema No. 4686
    • 2-Methyltetrahydrofuran thioacetate
    • UNII-A76TWL9RSP
    • 2-Methyltetrahydrofuran-3-thiol acetate
    • 252736-41-7
    • 2-METHYL-3-THIOACETOXYTETRAHYDROFURAN
    • 2-Methyltetrahydrofuran-3-thiol acetate, (b1)-
    • Ethanethioic acid, S-(tetrahydro-2-methyl-3-furanyl)ester
    • DTXSID801019347
    • AKOS040767661
    • S-(2-methyltetrahydrofuran-3-yl) ethanethioate
    • 3-S-Acetyl-2,5-anhydro-1,4-dideoxy-3-thiopentitol
    • 2-METHYLTETRAHYDROFURAN-3-THIOL ACETATE, (+/-)-
    • 619-647-0

  • Applications

    2-Methyl-3-thioacetoxytetrahydrofuran (CAS 252736-41-7) is primarily used as a reactive building block and intermediate in organic synthesis. In industry, it is commonly employed as a masked thiol/thioester precursor, enabling controlled introduction of sulfur-containing functionality into target molecules. It serves as a starting material for the preparation of sulfur-containing compounds used in pharmaceuticals and agrochemicals, and as a versatile building block for specialty polymers, coatings and adhesives that incorporate thioester or thiol groups. In fragrance and cosmetic chemistry, it may be evaluated as a precursor to sulfur-containing odorants, while in R&D it is used as a synthetic intermediate for developing new materials and formulations. Its applications are contingent on formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1030.84
    methanol 1658.86
    isopropanol 745.99
    water 53.9
    ethyl acetate 585.69
    n-propanol 772.08
    acetone 986.85
    n-butanol 547.34
    acetonitrile 912.56
    DMF 1922.63
    toluene 298.99
    isobutanol 477.28
    1,4-dioxane 1150.73
    methyl acetate 735.52
    THF 1054.71
    2-butanone 704.03
    n-pentanol 315.47
    sec-butanol 529.12
    n-hexane 8.73
    ethylene glycol 734.53
    NMP 880.05
    cyclohexane 23.07
    DMSO 1443.16
    n-butyl acetate 190.68
    n-octanol 170.96
    chloroform 1882.56
    n-propyl acetate 214.32
    acetic acid 709.2
    dichloromethane 1496.64
    cyclohexanone 715.61
    propylene glycol 695.94
    isopropyl acetate 305.37
    DMAc 1204.83
    2-ethoxyethanol 857.7
    isopentanol 345.7
    n-heptane 12.06
    ethyl formate 495.7
    1,2-dichloroethane 732.47
    n-hexanol 299.92
    2-methoxyethanol 1724.65
    isobutyl acetate 147.89
    tetrachloromethane 261.14
    n-pentyl acetate 160.79
    transcutol 1060.27
    n-heptanol 154.18
    ethylbenzene 117.29
    MIBK 278.71
    2-propoxyethanol 802.11
    tert-butanol 611.25
    MTBE 338.5
    2-butoxyethanol 374.47
    propionic acid 634.5
    o-xylene 191.28
    formic acid 625.5
    diethyl ether 358.35
    m-xylene 200.65
    p-xylene 158.5
    chlorobenzene 429.08
    dimethyl carbonate 265.3
    n-octane 8.49
    formamide 739.08
    cyclopentanone 827.69
    2-pentanone 487.85
    anisole 418.04
    cyclopentyl methyl ether 423.26
    gamma-butyrolactone 903.63
    1-methoxy-2-propanol 1158.59
    pyridine 814.33
    3-pentanone 356.25
    furfural 1159.7
    n-dodecane 11.64
    diethylene glycol 899.01
    diisopropyl ether 87.28
    tert-amyl alcohol 411.58
    acetylacetone 636.31
    n-hexadecane 13.47
    acetophenone 347.65
    methyl propionate 490.38
    isopentyl acetate 173.8
    trichloroethylene 1391.43
    n-nonanol 144.33
    cyclohexanol 400.55
    benzyl alcohol 393.31
    2-ethylhexanol 136.6
    isooctanol 117.9
    dipropyl ether 116.64
    1,2-dichlorobenzene 379.66
    ethyl lactate 201.84
    propylene carbonate 435.73
    n-methylformamide 1139.8
    2-pentanol 291.85
    n-pentane 14.87
    1-propoxy-2-propanol 404.12
    1-methoxy-2-propyl acetate 334.86
    2-(2-methoxypropoxy) propanol 300.82
    mesitylene 110.69
    ε-caprolactone 565.25
    p-cymene 75.74
    epichlorohydrin 1115.84
    1,1,1-trichloroethane 739.76
    2-aminoethanol 939.1
    morpholine-4-carbaldehyde 1308.51
    sulfolane 895.24
    2,2,4-trimethylpentane 15.11
    2-methyltetrahydrofuran 640.96
    n-hexyl acetate 249.07
    isooctane 12.02
    2-(2-butoxyethoxy)ethanol 389.41
    sec-butyl acetate 161.06
    tert-butyl acetate 286.8
    decalin 21.01
    glycerin 942.09
    diglyme 752.52
    acrylic acid 608.38
    isopropyl myristate 100.08
    n-butyric acid 552.8
    acetyl acetate 384.62
    di(2-ethylhexyl) phthalate 109.13
    ethyl propionate 215.09
    nitromethane 1392.67
    1,2-diethoxyethane 292.15
    benzonitrile 470.67
    trioctyl phosphate 79.16
    1-bromopropane 340.43
    gamma-valerolactone 1316.11
    n-decanol 105.32
    triethyl phosphate 101.52
    4-methyl-2-pentanol 166.25
    propionitrile 570.41
    vinylene carbonate 512.76
    1,1,2-trichlorotrifluoroethane 913.06
    DMS 277.62
    cumene 81.33
    2-octanol 111.45
    2-hexanone 245.66
    octyl acetate 129.46
    limonene 103.6
    1,2-dimethoxyethane 893.39
    ethyl orthosilicate 92.19
    tributyl phosphate 91.15
    diacetone alcohol 430.43
    N,N-dimethylaniline 239.19
    acrylonitrile 853.44
    aniline 500.29
    1,3-propanediol 943.01
    bromobenzene 405.64
    dibromomethane 827.9
    1,1,2,2-tetrachloroethane 1085.56
    2-methyl-cyclohexyl acetate 139.63
    tetrabutyl urea 125.32
    diisobutyl methanol 85.94
    2-phenylethanol 298.45
    styrene 165.43
    dioctyl adipate 141.11
    dimethyl sulfate 468.25
    ethyl butyrate 148.86
    methyl lactate 415.43
    butyl lactate 168.7
    diethyl carbonate 114.88
    propanediol butyl ether 381.0
    triethyl orthoformate 116.31
    p-tert-butyltoluene 79.79
    methyl 4-tert-butylbenzoate 259.86
    morpholine 1174.42
    tert-butylamine 285.3
    n-dodecanol 79.95
    dimethoxymethane 838.18
    ethylene carbonate 391.04
    cyrene 324.77
    2-ethoxyethyl acetate 280.88
    2-ethylhexyl acetate 131.09
    1,2,4-trichlorobenzene 490.41
    4-methylpyridine 853.04
    dibutyl ether 116.08
    2,6-dimethyl-4-heptanol 85.94
    DEF 565.43
    dimethyl isosorbide 412.15
    tetrachloroethylene 685.34
    eugenol 290.64
    triacetin 283.58
    span 80 242.22
    1,4-butanediol 415.97
    1,1-dichloroethane 893.34
    2-methyl-1-pentanol 220.03
    methyl formate 803.04
    2-methyl-1-butanol 343.97
    n-decane 18.04
    butyronitrile 459.87
    3,7-dimethyl-1-octanol 152.04
    1-chlorooctane 100.14
    1-chlorotetradecane 39.99
    n-nonane 16.21
    undecane 14.0
    tert-butylcyclohexane 21.16
    cyclooctane 9.66
    cyclopentanol 497.05
    tetrahydropyran 603.82
    tert-amyl methyl ether 238.21
    2,5,8-trioxanonane 496.13
    1-hexene 60.08
    2-isopropoxyethanol 475.85
    2,2,2-trifluoroethanol 404.3
    methyl butyrate 278.86

    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