Benzyl methyl sulfide

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  • Identifiers

    CAS number
    766-92-7

    Molecular formula
    C8H10S

    SMILES
    CSCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 83.74%
    Onion 60.75%
    Roasted 59.47%
    Alliaceous 57.02%
    Garlic 56.9%
    Meaty 56.64%
    Vegetable 52.94%
    Burnt 52.56%
    Coffee 49.77%
    Savory 48.57%

     

    Flavor
    Sulfurous 49.46%
    Roasted 43.37%
    Onion 42.66%
    Garlic 41.58%
    Green 36.42%
    Horseradish 36.3%
    Meaty 36.23%
    Metallic 34.17%
    Vegetable 34.01%
    Burnt 31.75%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    5.73 (weak acid)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -30 °C

    Boiling point

    • 196.00 to 198.00 °C. @ 760.00 mm Hg

    Flash point

    • 74.67 ˚C est.
    • 73 °C

    Solubility expt.

    • slightly soluble in water; soluble in fats

  • Synonyms

    • Benzyl methyl sulfide
    • 766-92-7
    • Methyl benzyl sulfide
    • Benzyl methyl sulphide
    • Sulfide, benzyl methyl
    • 1-Phenyl-2-thiapropane
    • Benzyl(methyl)sulfane
    • methylsulfanylmethylbenzene
    • Benzene, [(methylthio)methyl]-
    • alpha-(Methylthio)toluene
    • [(Methylsulfanyl)methyl]benzene
    • ((METHYLTHIO)METHYL)BENZENE
    • FEMA No. 3597
    • Benzene, ((methylthio)methyl)-
    • .alpha.-(Methylthio)toluene
    • Methylthiomethylbenzene
    • NSC 75125
    • EINECS 212-174-7
    • Benzylmethylsulphide
    • UNII-Y3900RBK51
    • Y3900RBK51
    • NSC-75125
    • methylsulfanyl-methyl-benzene
    • ((methylthio)methyl)-Benzene
    • [(methylthio)methyl]-Benzene
    • Sulfide, benzyl methyl (8CI)
    • DTXSID1061106
    • FEMA 3597
    • [(Methylthio)methyl]benzene, 9CI
    • BENZYL METHYL SULFIDE [FHFI]
    • BENZYL METHYL SULFIDE [USP-RS]
    • ((Methylsulfanyl)methyl)benzene
    • ((Methylsulphanyl)methyl)benzene
    • [(Methylsulphanyl)methyl]benzene
    • ((Methylthio)methyl)benzene, 9ci
    • BENZYL METHYL SULFIDE (USP-RS)
    • 1Phenyl2thiapropane
    • Benzyl metyl sulfide
    • MFCD00008563
    • alpha(Methylthio)toluene
    • methylsulanylmethylbenzene
    • SCHEMBL87756
    • phenylmethylsulfonium methylide
    • Benzene, ((methylthio)methyl)
    • SCHEMBL2683249
    • DTXCID0047905
    • CHEBI:192308
    • [(Methylsulfanyl)methyl]benzene #
    • NSC75125
    • AKOS015899702
    • AS-81520
    • PTF
    • DB-229966
    • B0992
    • CS-0322476
    • NS00022767
    • D88728
    • Q27294208

  • Applications

    Benzyl methyl sulfide (CAS 766-92-7) is used primarily as an odorant in perfumery and flavor applications, contributing sulfur-containing notes to fragrances and aroma formulations; it is also employed as an intermediate in organic synthesis for preparing other benzyl/aryl thioethers in chemical research and development; in cosmetics and personal care it can appear as a fragrance ingredient; in household products and cleaners it may serve as a fragrance component; and it functions as a chemical building block in industrial manufacturing for sulfur-containing compounds, subject to regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1545.63
    methanol 750.67
    isopropanol 1114.73
    water 0.17
    ethyl acetate 2069.52
    n-propanol 1258.09
    acetone 3217.11
    n-butanol 1225.66
    acetonitrile 1803.75
    DMF 2143.36
    toluene 1892.4
    isobutanol 927.83
    1,4-dioxane 3887.32
    methyl acetate 1664.97
    THF 4809.43
    2-butanone 2296.52
    n-pentanol 776.76
    sec-butanol 935.23
    n-hexane 757.12
    ethylene glycol 161.75
    NMP 1721.04
    cyclohexane 1716.79
    DMSO 2904.91
    n-butyl acetate 3193.22
    n-octanol 722.1
    chloroform 4588.9
    n-propyl acetate 1305.99
    acetic acid 940.82
    dichloromethane 5170.61
    cyclohexanone 4057.73
    propylene glycol 243.88
    isopropyl acetate 1023.79
    DMAc 1100.76
    2-ethoxyethanol 777.92
    isopentanol 862.91
    n-heptane 1724.46
    ethyl formate 1279.1
    1,2-dichloroethane 3468.03
    n-hexanol 1818.13
    2-methoxyethanol 1251.58
    isobutyl acetate 801.82
    tetrachloromethane 1072.32
    n-pentyl acetate 1011.53
    transcutol 2535.57
    n-heptanol 683.25
    ethylbenzene 733.42
    MIBK 1003.94
    2-propoxyethanol 1595.3
    tert-butanol 1091.67
    MTBE 1183.21
    2-butoxyethanol 721.0
    propionic acid 949.53
    o-xylene 820.14
    formic acid 104.33
    diethyl ether 2290.44
    m-xylene 978.38
    p-xylene 798.19
    chlorobenzene 1875.1
    dimethyl carbonate 542.46
    n-octane 437.04
    formamide 254.81
    cyclopentanone 3783.07
    2-pentanone 2121.81
    anisole 1031.6
    cyclopentyl methyl ether 2418.62
    gamma-butyrolactone 3242.08
    1-methoxy-2-propanol 975.04
    pyridine 3211.08
    3-pentanone 1571.71
    furfural 2001.55
    n-dodecane 226.42
    diethylene glycol 705.13
    diisopropyl ether 694.8
    tert-amyl alcohol 764.26
    acetylacetone 1737.28
    n-hexadecane 262.93
    acetophenone 855.42
    methyl propionate 1476.97
    isopentyl acetate 1798.78
    trichloroethylene 4612.34
    n-nonanol 599.28
    cyclohexanol 1594.32
    benzyl alcohol 617.39
    2-ethylhexanol 1286.21
    isooctanol 475.76
    dipropyl ether 2954.01
    1,2-dichlorobenzene 1294.89
    ethyl lactate 365.87
    propylene carbonate 1677.6
    n-methylformamide 937.65
    2-pentanol 832.47
    n-pentane 755.75
    1-propoxy-2-propanol 1517.77
    1-methoxy-2-propyl acetate 1354.64
    2-(2-methoxypropoxy) propanol 542.08
    mesitylene 609.45
    ε-caprolactone 2573.64
    p-cymene 763.11
    epichlorohydrin 3209.92
    1,1,1-trichloroethane 2838.49
    2-aminoethanol 354.36
    morpholine-4-carbaldehyde 1867.2
    sulfolane 3015.49
    2,2,4-trimethylpentane 171.5
    2-methyltetrahydrofuran 3494.19
    n-hexyl acetate 1275.96
    isooctane 195.38
    2-(2-butoxyethoxy)ethanol 839.08
    sec-butyl acetate 727.2
    tert-butyl acetate 995.98
    decalin 416.35
    glycerin 252.24
    diglyme 1915.82
    acrylic acid 674.44
    isopropyl myristate 563.18
    n-butyric acid 1516.41
    acetyl acetate 948.95
    di(2-ethylhexyl) phthalate 327.6
    ethyl propionate 997.67
    nitromethane 1611.84
    1,2-diethoxyethane 2078.22
    benzonitrile 1246.71
    trioctyl phosphate 313.1
    1-bromopropane 2652.65
    gamma-valerolactone 3152.25
    n-decanol 474.27
    triethyl phosphate 431.34
    4-methyl-2-pentanol 418.02
    propionitrile 1434.32
    vinylene carbonate 1474.72
    1,1,2-trichlorotrifluoroethane 1102.26
    DMS 715.64
    cumene 429.75
    2-octanol 471.48
    2-hexanone 1397.99
    octyl acetate 636.22
    limonene 1354.8
    1,2-dimethoxyethane 1928.8
    ethyl orthosilicate 439.07
    tributyl phosphate 389.33
    diacetone alcohol 780.17
    N,N-dimethylaniline 609.1
    acrylonitrile 1412.92
    aniline 1123.04
    1,3-propanediol 607.89
    bromobenzene 2294.8
    dibromomethane 4021.68
    1,1,2,2-tetrachloroethane 3046.1
    2-methyl-cyclohexyl acetate 892.41
    tetrabutyl urea 578.44
    diisobutyl methanol 703.76
    2-phenylethanol 813.25
    styrene 1012.75
    dioctyl adipate 632.7
    dimethyl sulfate 652.72
    ethyl butyrate 1770.78
    methyl lactate 404.55
    butyl lactate 531.1
    diethyl carbonate 870.73
    propanediol butyl ether 550.2
    triethyl orthoformate 907.84
    p-tert-butyltoluene 664.25
    methyl 4-tert-butylbenzoate 604.01
    morpholine 3611.5
    tert-butylamine 864.69
    n-dodecanol 399.21
    dimethoxymethane 1724.37
    ethylene carbonate 1483.21
    cyrene 491.65
    2-ethoxyethyl acetate 1067.08
    2-ethylhexyl acetate 1560.56
    1,2,4-trichlorobenzene 1227.94
    4-methylpyridine 2559.41
    dibutyl ether 1659.72
    2,6-dimethyl-4-heptanol 703.76
    DEF 1651.8
    dimethyl isosorbide 1092.76
    tetrachloroethylene 2073.89
    eugenol 518.12
    triacetin 745.91
    span 80 608.26
    1,4-butanediol 263.75
    1,1-dichloroethane 3100.81
    2-methyl-1-pentanol 562.43
    methyl formate 863.12
    2-methyl-1-butanol 797.06
    n-decane 417.1
    butyronitrile 1879.06
    3,7-dimethyl-1-octanol 659.62
    1-chlorooctane 947.88
    1-chlorotetradecane 396.21
    n-nonane 515.73
    undecane 294.99
    tert-butylcyclohexane 305.93
    cyclooctane 640.61
    cyclopentanol 1596.7
    tetrahydropyran 4846.55
    tert-amyl methyl ether 860.5
    2,5,8-trioxanonane 1117.63
    1-hexene 1497.74
    2-isopropoxyethanol 611.6
    2,2,2-trifluoroethanol 217.69
    methyl butyrate 1400.41

    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