[Bis(methylsulfanyl)methyl]benzene

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  • Identifiers

    CAS number
    14252-44-9

    Molecular formula
    C9H12S2

    SMILES
    CSC(C1=CC=CC=C1)SC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 66.94%
    Roasted 49.17%
    Onion 47.83%
    Earthy 46.34%
    Meaty 46.19%
    Burnt 44.7%
    Vegetable 41.49%
    Alliaceous 41.33%
    Garlic 40.94%
    Coffee 40.54%

     

    Flavor
    Green 55.19%
    Sulfurous 51.64%
    Onion 44.57%
    Garlic 37.67%
    Metallic 36.08%
    Alliaceous 34.48%
    Meaty 33.26%
    Roasted 30.43%
    Vegetable 30.27%
    Sulfury 29.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    4.79 (weak acid)

    Molecular weight
    184.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    285°C

    Flash point

    • 119.78 ˚C est.

  • Synonyms

    • [Bis(methylsulfanyl)methyl]benzene
    • 14252-44-9
    • Benzene, [bis(methylthio)methyl]-
    • di(methylthio)toluene
    • SCHEMBL2320123
    • SCHEMBL5344409
    • SCHEMBL11795825
    • DTXSID80342975
    • bis(methylsulfanyl)-methyl-benzene
    • MNBBRXLSLIDMHY-UHFFFAOYSA-N
    • [Bis(methylsulfanyl)methyl]benzene #
    • 14252-44-9

  • Applications

    Applications of [Bis(methylsulfanyl)methyl]benzene (CAS 14252-44-9) span fragrance chemistry and related specialties where it can serve as a synthetic building block to introduce a benzylic thioether motif and to furnish sulfur-containing aroma compounds. In perfumery and cosmetics, it may be used as a fragrance ingredient or intermediate for scent development, within regulatory and formulation limits. In household products, it can function as an odorant precursor or scent additive in air fresheners and cleaners. In industrial manufacturing, it is typically employed as an intermediate for synthesizing sulfur-containing organic compounds and related specialty chemicals. In polymers and plastics, it may be used as a building block for sulfur-containing monomers that enable specialty polymers with distinctive properties.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 907.1
    methanol 673.25
    isopropanol 574.65
    water 0.25
    ethyl acetate 1730.15
    n-propanol 695.24
    acetone 3495.1
    n-butanol 654.55
    acetonitrile 1564.54
    DMF 2992.23
    toluene 1783.61
    isobutanol 489.59
    1,4-dioxane 4358.3
    methyl acetate 1604.95
    THF 6018.13
    2-butanone 2053.44
    n-pentanol 388.98
    sec-butanol 448.24
    n-hexane 289.17
    ethylene glycol 126.31
    NMP 2926.66
    cyclohexane 1105.71
    DMSO 3227.73
    n-butyl acetate 2220.41
    n-octanol 475.48
    chloroform 4621.07
    n-propyl acetate 1159.52
    acetic acid 776.54
    dichloromethane 5721.9
    cyclohexanone 5059.06
    propylene glycol 144.5
    isopropyl acetate 905.6
    DMAc 1360.53
    2-ethoxyethanol 541.58
    isopentanol 452.32
    n-heptane 611.12
    ethyl formate 1321.76
    1,2-dichloroethane 4077.29
    n-hexanol 839.64
    2-methoxyethanol 1050.68
    isobutyl acetate 662.91
    tetrachloromethane 1231.13
    n-pentyl acetate 1006.85
    transcutol 1529.62
    n-heptanol 408.1
    ethylbenzene 576.16
    MIBK 816.31
    2-propoxyethanol 1052.32
    tert-butanol 603.15
    MTBE 828.83
    2-butoxyethanol 537.07
    propionic acid 708.71
    o-xylene 708.83
    formic acid 115.16
    diethyl ether 1813.45
    m-xylene 810.35
    p-xylene 640.94
    chlorobenzene 2199.61
    dimethyl carbonate 632.7
    n-octane 207.86
    formamide 339.01
    cyclopentanone 5274.82
    2-pentanone 1826.61
    anisole 926.99
    cyclopentyl methyl ether 2373.47
    gamma-butyrolactone 4552.26
    1-methoxy-2-propanol 673.32
    pyridine 3604.59
    3-pentanone 1508.65
    furfural 2734.69
    n-dodecane 125.11
    diethylene glycol 517.38
    diisopropyl ether 465.15
    tert-amyl alcohol 428.8
    acetylacetone 1856.67
    n-hexadecane 151.5
    acetophenone 841.57
    methyl propionate 1359.58
    isopentyl acetate 1380.94
    trichloroethylene 5785.62
    n-nonanol 402.52
    cyclohexanol 1150.99
    benzyl alcohol 562.26
    2-ethylhexanol 652.82
    isooctanol 317.85
    dipropyl ether 1746.81
    1,2-dichlorobenzene 1609.04
    ethyl lactate 297.52
    propylene carbonate 2029.62
    n-methylformamide 1293.36
    2-pentanol 408.08
    n-pentane 321.62
    1-propoxy-2-propanol 891.06
    1-methoxy-2-propyl acetate 1169.22
    2-(2-methoxypropoxy) propanol 402.81
    mesitylene 511.66
    ε-caprolactone 2857.19
    p-cymene 529.25
    epichlorohydrin 4161.73
    1,1,1-trichloroethane 3068.7
    2-aminoethanol 225.56
    morpholine-4-carbaldehyde 2596.92
    sulfolane 4229.92
    2,2,4-trimethylpentane 89.2
    2-methyltetrahydrofuran 3561.76
    n-hexyl acetate 1127.58
    isooctane 93.86
    2-(2-butoxyethoxy)ethanol 613.68
    sec-butyl acetate 556.72
    tert-butyl acetate 886.17
    decalin 256.65
    glycerin 189.51
    diglyme 1540.26
    acrylic acid 605.35
    isopropyl myristate 478.27
    n-butyric acid 1057.11
    acetyl acetate 947.18
    di(2-ethylhexyl) phthalate 312.44
    ethyl propionate 851.9
    nitromethane 1901.61
    1,2-diethoxyethane 1576.3
    benzonitrile 1225.58
    trioctyl phosphate 281.29
    1-bromopropane 2095.34
    gamma-valerolactone 4437.43
    n-decanol 310.62
    triethyl phosphate 410.8
    4-methyl-2-pentanol 213.87
    propionitrile 1122.81
    vinylene carbonate 1941.45
    1,1,2-trichlorotrifluoroethane 1294.3
    DMS 751.17
    cumene 322.06
    2-octanol 320.52
    2-hexanone 1183.21
    octyl acetate 564.31
    limonene 933.55
    1,2-dimethoxyethane 1759.7
    ethyl orthosilicate 395.65
    tributyl phosphate 342.51
    diacetone alcohol 684.4
    N,N-dimethylaniline 546.13
    acrylonitrile 1357.76
    aniline 1044.06
    1,3-propanediol 410.94
    bromobenzene 2659.67
    dibromomethane 4079.39
    1,1,2,2-tetrachloroethane 3549.55
    2-methyl-cyclohexyl acetate 774.17
    tetrabutyl urea 518.62
    diisobutyl methanol 398.17
    2-phenylethanol 688.57
    styrene 844.51
    dioctyl adipate 567.34
    dimethyl sulfate 880.29
    ethyl butyrate 1394.87
    methyl lactate 371.47
    butyl lactate 471.67
    diethyl carbonate 732.17
    propanediol butyl ether 403.74
    triethyl orthoformate 758.42
    p-tert-butyltoluene 480.15
    methyl 4-tert-butylbenzoate 614.99
    morpholine 3683.99
    tert-butylamine 424.12
    n-dodecanol 255.63
    dimethoxymethane 1889.73
    ethylene carbonate 1842.24
    cyrene 529.54
    2-ethoxyethyl acetate 1079.27
    2-ethylhexyl acetate 1235.61
    1,2,4-trichlorobenzene 1506.55
    4-methylpyridine 2878.4
    dibutyl ether 1140.17
    2,6-dimethyl-4-heptanol 398.17
    DEF 1692.03
    dimethyl isosorbide 1096.91
    tetrachloroethylene 2666.16
    eugenol 506.52
    triacetin 667.23
    span 80 470.93
    1,4-butanediol 163.3
    1,1-dichloroethane 2987.64
    2-methyl-1-pentanol 292.66
    methyl formate 1336.24
    2-methyl-1-butanol 425.59
    n-decane 231.6
    butyronitrile 1336.72
    3,7-dimethyl-1-octanol 383.67
    1-chlorooctane 704.43
    1-chlorotetradecane 267.81
    n-nonane 262.81
    undecane 164.4
    tert-butylcyclohexane 178.78
    cyclooctane 371.05
    cyclopentanol 1347.37
    tetrahydropyran 4748.37
    tert-amyl methyl ether 610.54
    2,5,8-trioxanonane 891.86
    1-hexene 701.99
    2-isopropoxyethanol 382.98
    2,2,2-trifluoroethanol 267.69
    methyl butyrate 1207.94

    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