S-methyl thiobenzoate

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  • Identifiers

    CAS number
    5925-68-8

    Molecular formula
    C8H8OS

    SMILES
    CSC(=O)C1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 81.97%
    Fruity 62.78%
    Cheesy 58.33%
    Garlic 50.73%
    Vegetable 49.05%
    Onion 47.43%
    Alliaceous 44.85%
    Cabbage 42.61%
    Tropical 39.16%
    Coffee 38.74%

     

    Flavor
    Onion 35.24%
    Sulfurous 34.94%
    Roasted 29.83%
    Sulfury 29.81%
    Cooked 28.75%
    Horseradish 28.67%
    Nutty 28.01%
    Garlic 27.78%
    Sulfur 27.29%
    Meaty 26.76%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.2 (neutral)

    Molecular weight
    152.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point

    • 121.00 to 122.00 °C. @ 22.00 mm Hg

    Flash point

    • 97.24 ˚C est.

    Solubility expt.

    • soluble in oil and alcohol

  • Synonyms

    • S-Methyl benzenecarbothioate
    • S-Methyl thiobenzoate
    • (S)-Methyl thiobenzoate
    • 5925-68-8
    • S-methyl benzothioate
    • Thiobenzoic acid S-methyl ester
    • S-Ethyl benzothioate
    • methyl thiobenzoate
    • Benzenecarbothioic acid, S-methyl ester
    • Benzoic acid, thio-, S-methyl ester
    • TV2YT5FVUQ
    • UNII-TV2YT5FVUQ
    • methylthiobenzoate
    • EINECS 227-656-2
    • methylthiobenzoic acid
    • thiobenzoic acid methyl ester
    • METHANETHIOL, BENZOATE
    • thiobenzoic acid methylthioester
    • FEMA NO. 3857
    • DTXSID20207978
    • S-METHYL BENZOTHIOATE [FHFI]
    • (METHYLSULFANYL)(PHENYL)METHANONE
    • S-methylbenzothioate
    • SCHEMBL812709
    • S-Methyl benzenecarbothioate #
    • S-Methyl benzenecarbothioic acid
    • DTXCID70130469
    • CHEBI:169501
    • (Methylsulphanyl)(phenyl)methanone
    • AKOS024340621
    • NS00022458
    • Q27290409

  • Applications

    S-methyl thiobenzoate (CAS 5925-68-8) is an aryl thioester primarily encountered as a fragrance-related chemical and as a building block in organic synthesis. In perfumery and cosmetics, it is used as an aroma ingredient contributing sulfur-containing, green and fruity notes, and it may serve as a fragrance fixative in some formulations. In flavor research, it is evaluated for potential aroma contribution in flavor formulations. In industrial manufacturing and chemical synthesis, it functions as a thioester building block to prepare sulfur-containing aromatic compounds and derivatives, enabling acyl-transfer and derivatization transformations. In materials development, it can act as a precursor for specialty materials, including sulfur-containing polymers and related derivatives. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 689.65
    methanol 644.98
    isopropanol 510.06
    water 13.73
    ethyl acetate 1075.46
    n-propanol 511.78
    acetone 1614.8
    n-butanol 477.44
    acetonitrile 1640.93
    DMF 2689.62
    toluene 746.51
    isobutanol 385.39
    1,4-dioxane 1563.59
    methyl acetate 1310.68
    THF 1316.44
    2-butanone 1262.37
    n-pentanol 375.64
    sec-butanol 453.73
    n-hexane 120.6
    ethylene glycol 223.57
    NMP 2068.94
    cyclohexane 217.38
    DMSO 1827.99
    n-butyl acetate 1093.39
    n-octanol 617.36
    chloroform 4517.73
    n-propyl acetate 1017.01
    acetic acid 879.17
    dichloromethane 4754.99
    cyclohexanone 2007.09
    propylene glycol 173.98
    isopropyl acetate 579.28
    DMAc 1526.74
    2-ethoxyethanol 642.39
    isopentanol 371.73
    n-heptane 166.68
    ethyl formate 1211.03
    1,2-dichloroethane 2851.84
    n-hexanol 453.69
    2-methoxyethanol 862.66
    isobutyl acetate 537.09
    tetrachloromethane 833.18
    n-pentyl acetate 886.7
    transcutol 2310.78
    n-heptanol 410.22
    ethylbenzene 557.45
    MIBK 538.69
    2-propoxyethanol 680.06
    tert-butanol 459.86
    MTBE 480.54
    2-butoxyethanol 648.1
    propionic acid 816.71
    o-xylene 545.53
    formic acid 329.68
    diethyl ether 707.77
    m-xylene 536.31
    p-xylene 718.62
    chlorobenzene 1476.42
    dimethyl carbonate 588.29
    n-octane 116.52
    formamide 943.38
    cyclopentanone 2086.64
    2-pentanone 973.13
    anisole 980.87
    cyclopentyl methyl ether 747.92
    gamma-butyrolactone 2326.76
    1-methoxy-2-propanol 605.55
    pyridine 2156.54
    3-pentanone 815.16
    furfural 2296.7
    n-dodecane 93.96
    diethylene glycol 518.84
    diisopropyl ether 246.87
    tert-amyl alcohol 406.66
    acetylacetone 1119.28
    n-hexadecane 111.4
    acetophenone 1053.13
    methyl propionate 914.74
    isopentyl acetate 764.54
    trichloroethylene 5712.14
    n-nonanol 471.07
    cyclohexanol 537.31
    benzyl alcohol 682.94
    2-ethylhexanol 390.14
    isooctanol 318.38
    dipropyl ether 578.97
    1,2-dichlorobenzene 1487.61
    ethyl lactate 391.23
    propylene carbonate 1413.04
    n-methylformamide 1555.35
    2-pentanol 352.69
    n-pentane 116.25
    1-propoxy-2-propanol 587.99
    1-methoxy-2-propyl acetate 659.23
    2-(2-methoxypropoxy) propanol 527.3
    mesitylene 394.71
    ε-caprolactone 1581.06
    p-cymene 360.97
    epichlorohydrin 2354.32
    1,1,1-trichloroethane 2265.76
    2-aminoethanol 324.05
    morpholine-4-carbaldehyde 1898.45
    sulfolane 2386.86
    2,2,4-trimethylpentane 62.8
    2-methyltetrahydrofuran 1092.73
    n-hexyl acetate 1122.1
    isooctane 57.35
    2-(2-butoxyethoxy)ethanol 806.86
    sec-butyl acetate 505.83
    tert-butyl acetate 553.39
    decalin 138.51
    glycerin 273.64
    diglyme 1795.46
    acrylic acid 857.33
    isopropyl myristate 404.52
    n-butyric acid 885.52
    acetyl acetate 676.78
    di(2-ethylhexyl) phthalate 277.55
    ethyl propionate 750.24
    nitromethane 2411.51
    1,2-diethoxyethane 1068.54
    benzonitrile 1483.92
    trioctyl phosphate 253.66
    1-bromopropane 1147.84
    gamma-valerolactone 2191.72
    n-decanol 341.64
    triethyl phosphate 327.45
    4-methyl-2-pentanol 198.57
    propionitrile 1076.31
    vinylene carbonate 1677.79
    1,1,2-trichlorotrifluoroethane 1299.7
    DMS 771.28
    cumene 360.57
    2-octanol 390.6
    2-hexanone 913.64
    octyl acetate 502.97
    limonene 451.94
    1,2-dimethoxyethane 1401.07
    ethyl orthosilicate 303.26
    tributyl phosphate 312.84
    diacetone alcohol 562.66
    N,N-dimethylaniline 655.91
    acrylonitrile 1723.28
    aniline 723.09
    1,3-propanediol 460.11
    bromobenzene 1741.47
    dibromomethane 2980.29
    1,1,2,2-tetrachloroethane 3524.74
    2-methyl-cyclohexyl acetate 509.09
    tetrabutyl urea 486.97
    diisobutyl methanol 261.07
    2-phenylethanol 609.22
    styrene 780.87
    dioctyl adipate 495.8
    dimethyl sulfate 873.61
    ethyl butyrate 834.57
    methyl lactate 422.07
    butyl lactate 562.06
    diethyl carbonate 597.8
    propanediol butyl ether 648.04
    triethyl orthoformate 494.89
    p-tert-butyltoluene 318.09
    methyl 4-tert-butylbenzoate 707.57
    morpholine 1363.37
    tert-butylamine 335.09
    n-dodecanol 262.79
    dimethoxymethane 1068.76
    ethylene carbonate 1267.36
    cyrene 499.65
    2-ethoxyethyl acetate 942.38
    2-ethylhexyl acetate 639.41
    1,2,4-trichlorobenzene 1467.86
    4-methylpyridine 1924.89
    dibutyl ether 735.74
    2,6-dimethyl-4-heptanol 261.07
    DEF 1312.12
    dimethyl isosorbide 884.46
    tetrachloroethylene 2514.15
    eugenol 708.51
    triacetin 844.39
    span 80 494.81
    1,4-butanediol 248.03
    1,1-dichloroethane 2444.31
    2-methyl-1-pentanol 328.36
    methyl formate 1353.04
    2-methyl-1-butanol 362.84
    n-decane 158.0
    butyronitrile 1124.88
    3,7-dimethyl-1-octanol 397.72
    1-chlorooctane 596.12
    1-chlorotetradecane 217.35
    n-nonane 172.07
    undecane 118.96
    tert-butylcyclohexane 118.55
    cyclooctane 96.81
    cyclopentanol 601.24
    tetrahydropyran 1104.54
    tert-amyl methyl ether 393.02
    2,5,8-trioxanonane 1048.83
    1-hexene 374.04
    2-isopropoxyethanol 483.43
    2,2,2-trifluoroethanol 451.76
    methyl butyrate 1125.49

    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