Benzyl methyl disulfide

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  • Identifiers

    CAS number
    699-10-5

    Molecular formula
    C8H10S2

    SMILES
    CSSCC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 86.34%
    Green 72.72%
    Onion 67.03%
    Alliaceous 62.14%
    Vegetable 60.26%
    Garlic 59.91%
    Roasted 48.14%
    Savory 46.03%
    Meaty 44.56%
    Burnt 44.21%

     

    Flavor
    Green 65.55%
    Sulfurous 52.64%
    Onion 46.69%
    Metallic 44.03%
    Garlic 41.84%
    Vegetable 40.37%
    Horseradish 35.59%
    Meaty 35.44%
    Alliaceous 34.62%
    Cabbage 32.98%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    5.23 (weak acid)

    Molecular weight
    170.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • 61.00 to 62.00 °C. @ 760.00 mm Hg

    Boiling point

    • 195.00 to 197.00 °C. @ 760.00 mm Hg

    Flash point

    • 105.2 ˚C est.

    Solubility expt.

    • insoluble in water

  • Synonyms

    • Benzyl methyl disulfide
    • 699-10-5
    • Methyl benzyl disulfide
    • Disulfide, methyl phenylmethyl
    • Benzyldithiomethane
    • (methyldisulfanyl)methylbenzene
    • Benzyl methyl disulphide
    • DISULFIDE, BENZYL METHYL
    • [(Methyldisulfanyl)methyl]benzene
    • Methyl phenylmethyl disulfide
    • FEMA No. 3504
    • EINECS 211-826-8
    • UNII-Q451CNJ59W
    • NSC 677547
    • NSC-677547
    • BRN 2079563
    • Q451CNJ59W
    • METHYL BENZYL DISULPHIDE
    • DTXSID1061021
    • FEMA 3504
    • Methyl phenylmethyl disulfide, 9CI
    • 4-06-00-02759 (Beilstein Handbook Reference)
    • NSC677547
    • METHYL BENZYL DISULFIDE [FHFI]
    • ((Methyldisulfanyl)methyl)benzene
    • ((Methyldisulphanyl)methyl)benzene
    • [(Methyldisulphanyl)methyl]benzene
    • (methyldisulanyl)methylbenzene
    • CHEMBL95973
    • SCHEMBL576610
    • DTXCID7046594
    • CHEBI:173775
    • [(Methyldisulfanyl)methyl]benzene #
    • AKOS006283054
    • DB-022614
    • NS00022711
    • Q27286977

  • Applications

    Benzyl methyl disulfide (CAS 699-10-5) is primarily used as a fragrance ingredient and fixative in perfumes, cosmetics, and personal care products; it is also employed as a scent component in household cleaners. In industrial contexts, it can function as an intermediate in the synthesis of sulfur-containing organic compounds and related specialty chemicals, and may be explored in research and development for fragrance formulations and materials applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 379.17
    methanol 149.22
    isopropanol 287.44
    water 0.07
    ethyl acetate 2020.62
    n-propanol 372.92
    acetone 1982.52
    n-butanol 370.12
    acetonitrile 1120.37
    DMF 1169.61
    toluene 1903.43
    isobutanol 285.5
    1,4-dioxane 3545.66
    methyl acetate 1656.88
    THF 2952.52
    2-butanone 1851.95
    n-pentanol 317.64
    sec-butanol 365.92
    n-hexane 212.76
    ethylene glycol 61.26
    NMP 1076.64
    cyclohexane 788.33
    DMSO 1362.58
    n-butyl acetate 1681.82
    n-octanol 329.76
    chloroform 3829.0
    n-propyl acetate 1074.42
    acetic acid 473.87
    dichloromethane 3813.43
    cyclohexanone 3031.29
    propylene glycol 124.87
    isopropyl acetate 928.15
    DMAc 1038.35
    2-ethoxyethanol 547.84
    isopentanol 316.62
    n-heptane 376.58
    ethyl formate 852.96
    1,2-dichloroethane 2769.19
    n-hexanol 597.93
    2-methoxyethanol 698.97
    isobutyl acetate 643.15
    tetrachloromethane 610.91
    n-pentyl acetate 669.37
    transcutol 2909.52
    n-heptanol 281.39
    ethylbenzene 706.5
    MIBK 725.09
    2-propoxyethanol 853.44
    tert-butanol 448.73
    MTBE 818.63
    2-butoxyethanol 460.56
    propionic acid 493.77
    o-xylene 779.85
    formic acid 52.1
    diethyl ether 1361.25
    m-xylene 829.58
    p-xylene 743.86
    chlorobenzene 1815.46
    dimethyl carbonate 510.02
    n-octane 132.08
    formamide 149.76
    cyclopentanone 2796.07
    2-pentanone 1419.14
    anisole 1203.64
    cyclopentyl methyl ether 1560.11
    gamma-butyrolactone 2367.42
    1-methoxy-2-propanol 589.79
    pyridine 3553.81
    3-pentanone 1386.51
    furfural 2132.05
    n-dodecane 83.41
    diethylene glycol 412.02
    diisopropyl ether 441.38
    tert-amyl alcohol 415.07
    acetylacetone 1682.08
    n-hexadecane 102.99
    acetophenone 1000.3
    methyl propionate 1335.48
    isopentyl acetate 1070.77
    trichloroethylene 5030.45
    n-nonanol 302.08
    cyclohexanol 765.93
    benzyl alcohol 615.4
    2-ethylhexanol 541.44
    isooctanol 239.64
    dipropyl ether 1308.22
    1,2-dichlorobenzene 1330.23
    ethyl lactate 307.65
    propylene carbonate 1271.06
    n-methylformamide 451.59
    2-pentanol 320.08
    n-pentane 176.23
    1-propoxy-2-propanol 810.91
    1-methoxy-2-propyl acetate 1175.4
    2-(2-methoxypropoxy) propanol 505.33
    mesitylene 494.68
    ε-caprolactone 2119.27
    p-cymene 437.88
    epichlorohydrin 2872.72
    1,1,1-trichloroethane 2373.17
    2-aminoethanol 130.24
    morpholine-4-carbaldehyde 1652.01
    sulfolane 1907.96
    2,2,4-trimethylpentane 83.08
    2-methyltetrahydrofuran 2223.75
    n-hexyl acetate 816.9
    isooctane 79.01
    2-(2-butoxyethoxy)ethanol 718.18
    sec-butyl acetate 684.81
    tert-butyl acetate 932.57
    decalin 242.23
    glycerin 152.24
    diglyme 1682.88
    acrylic acid 403.35
    isopropyl myristate 387.83
    n-butyric acid 805.42
    acetyl acetate 1131.5
    di(2-ethylhexyl) phthalate 264.05
    ethyl propionate 926.57
    nitromethane 1232.23
    1,2-diethoxyethane 1840.08
    benzonitrile 1187.68
    trioctyl phosphate 196.54
    1-bromopropane 1442.97
    gamma-valerolactone 2851.95
    n-decanol 236.39
    triethyl phosphate 368.83
    4-methyl-2-pentanol 209.61
    propionitrile 878.24
    vinylene carbonate 1344.35
    1,1,2-trichlorotrifluoroethane 1142.44
    DMS 745.34
    cumene 354.57
    2-octanol 220.16
    2-hexanone 990.97
    octyl acetate 441.04
    limonene 711.61
    1,2-dimethoxyethane 1453.02
    ethyl orthosilicate 372.32
    tributyl phosphate 264.24
    diacetone alcohol 672.05
    N,N-dimethylaniline 602.15
    acrylonitrile 1007.12
    aniline 1066.31
    1,3-propanediol 243.65
    bromobenzene 2317.91
    dibromomethane 2626.79
    1,1,2,2-tetrachloroethane 3220.3
    2-methyl-cyclohexyl acetate 665.53
    tetrabutyl urea 367.15
    diisobutyl methanol 334.85
    2-phenylethanol 657.77
    styrene 1050.66
    dioctyl adipate 501.77
    dimethyl sulfate 614.59
    ethyl butyrate 1189.15
    methyl lactate 326.81
    butyl lactate 398.53
    diethyl carbonate 684.49
    propanediol butyl ether 379.84
    triethyl orthoformate 707.32
    p-tert-butyltoluene 410.62
    methyl 4-tert-butylbenzoate 559.63
    morpholine 2948.28
    tert-butylamine 324.7
    n-dodecanol 204.15
    dimethoxymethane 1085.59
    ethylene carbonate 1185.64
    cyrene 486.57
    2-ethoxyethyl acetate 1040.25
    2-ethylhexyl acetate 965.92
    1,2,4-trichlorobenzene 1388.63
    4-methylpyridine 2517.72
    dibutyl ether 927.32
    2,6-dimethyl-4-heptanol 334.85
    DEF 1279.8
    dimethyl isosorbide 1005.16
    tetrachloroethylene 1909.18
    eugenol 484.31
    triacetin 780.12
    span 80 492.74
    1,4-butanediol 119.48
    1,1-dichloroethane 2231.11
    2-methyl-1-pentanol 299.74
    methyl formate 521.91
    2-methyl-1-butanol 310.74
    n-decane 158.84
    butyronitrile 842.83
    3,7-dimethyl-1-octanol 363.07
    1-chlorooctane 479.64
    1-chlorotetradecane 191.94
    n-nonane 174.65
    undecane 109.44
    tert-butylcyclohexane 166.8
    cyclooctane 322.07
    cyclopentanol 614.0
    tetrahydropyran 3315.56
    tert-amyl methyl ether 647.88
    2,5,8-trioxanonane 1027.87
    1-hexene 598.69
    2-isopropoxyethanol 470.05
    2,2,2-trifluoroethanol 168.95
    methyl butyrate 1122.32

    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