Benzene, [1-(methylthio)ethyl]-

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  • Identifiers

    CAS number
    13125-70-7

    Molecular formula
    C9H12S

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

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 68.04%
    Meaty 51.25%
    Green 50.89%
    Onion 49.15%
    Vegetable 48.02%
    Roasted 46.26%
    Burnt 41.73%
    Savory 39.77%
    Alliaceous 38.58%
    Tropical 37.67%

     

    Flavor
    Green 63.45%
    Floral 34.65%
    Sulfurous 31.55%
    Tropical 30.53%
    Spicy 26.19%
    Metallic 26.13%
    Woody 25.91%
    Meaty 25.78%
    Vegetable 25.39%
    Earthy 24.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.18 (neutral)

    Molecular weight
    152.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 80.11 ˚C est.

  • Synonyms

    • 13125-70-7
    • Benzene, [1-(methylthio)ethyl]-
    • [1-(Methylsulfanyl)ethyl]benzene
    • methyl(1-phenylethyl)sulfane
    • (1-(Methylthio)ethyl)benzene
    • SCHEMBL1145685
    • SCHEMBL1145689
    • SCHEMBL6295188
    • SCHEMBL10351264
    • DTXSID00341187
    • VRWTYTHRWWKAGO-UHFFFAOYSA-N
    • [1-(Methylsulfanyl)ethyl]benzene #
    • 13125-70-7

  • Applications

    Benzene, [1-(methylthio)ethyl]- (CAS 13125-70-7) is an aromatic compound bearing a methylthio substituent on an ethyl-like side chain attached to the benzene ring; it is typically regarded as an intermediate used in the synthesis of sulfur-containing aromatic compounds and other benzene derivatives. Real-world applications may include: serving as an intermediate in fragrance and cosmetics ingredient supply, acting as a building block in pharmaceutical and biotech intermediate synthesis, as an intermediate in agrochemical manufacturing, used in the production of specialty polymers and plastic formulations, and as a precursor in coatings and inks formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1289.19
    methanol 468.41
    isopropanol 967.32
    water 0.16
    ethyl acetate 2454.86
    n-propanol 1129.09
    acetone 3254.54
    n-butanol 1074.99
    acetonitrile 2339.03
    DMF 2048.15
    toluene 1917.57
    isobutanol 780.41
    1,4-dioxane 4689.77
    methyl acetate 2204.21
    THF 4658.72
    2-butanone 2727.47
    n-pentanol 660.48
    sec-butanol 839.96
    n-hexane 470.49
    ethylene glycol 93.41
    NMP 1703.39
    cyclohexane 1221.5
    DMSO 2108.13
    n-butyl acetate 3624.53
    n-octanol 652.85
    chloroform 4679.94
    n-propyl acetate 1568.41
    acetic acid 761.43
    dichloromethane 5856.69
    cyclohexanone 4235.83
    propylene glycol 164.98
    isopropyl acetate 1103.2
    DMAc 1219.56
    2-ethoxyethanol 744.98
    isopentanol 731.34
    n-heptane 1023.5
    ethyl formate 1628.89
    1,2-dichloroethane 3998.01
    n-hexanol 1526.77
    2-methoxyethanol 1108.28
    isobutyl acetate 857.59
    tetrachloromethane 1162.29
    n-pentyl acetate 1104.97
    transcutol 2434.07
    n-heptanol 601.92
    ethylbenzene 747.16
    MIBK 966.36
    2-propoxyethanol 1456.65
    tert-butanol 1012.42
    MTBE 1376.49
    2-butoxyethanol 681.84
    propionic acid 863.25
    o-xylene 820.01
    formic acid 71.76
    diethyl ether 2547.97
    m-xylene 879.06
    p-xylene 821.95
    chlorobenzene 2035.33
    dimethyl carbonate 548.9
    n-octane 286.21
    formamide 224.92
    cyclopentanone 3915.69
    2-pentanone 2096.22
    anisole 1179.91
    cyclopentyl methyl ether 2275.08
    gamma-butyrolactone 3421.56
    1-methoxy-2-propanol 847.05
    pyridine 3500.85
    3-pentanone 1771.13
    furfural 2096.35
    n-dodecane 158.76
    diethylene glycol 562.34
    diisopropyl ether 661.87
    tert-amyl alcohol 770.07
    acetylacetone 1794.82
    n-hexadecane 187.46
    acetophenone 896.49
    methyl propionate 1636.09
    isopentyl acetate 1988.04
    trichloroethylene 5369.15
    n-nonanol 526.39
    cyclohexanol 1358.78
    benzyl alcohol 617.44
    2-ethylhexanol 1066.28
    isooctanol 437.22
    dipropyl ether 2600.97
    1,2-dichlorobenzene 1421.04
    ethyl lactate 338.25
    propylene carbonate 1820.47
    n-methylformamide 956.53
    2-pentanol 675.37
    n-pentane 459.42
    1-propoxy-2-propanol 1323.46
    1-methoxy-2-propyl acetate 1483.47
    2-(2-methoxypropoxy) propanol 523.35
    mesitylene 542.64
    ε-caprolactone 2874.4
    p-cymene 646.35
    epichlorohydrin 3725.64
    1,1,1-trichloroethane 3243.61
    2-aminoethanol 233.52
    morpholine-4-carbaldehyde 1936.34
    sulfolane 2704.98
    2,2,4-trimethylpentane 135.87
    2-methyltetrahydrofuran 3685.98
    n-hexyl acetate 1316.84
    isooctane 135.99
    2-(2-butoxyethoxy)ethanol 777.81
    sec-butyl acetate 784.05
    tert-butyl acetate 1076.83
    decalin 303.62
    glycerin 176.71
    diglyme 1908.73
    acrylic acid 561.45
    isopropyl myristate 512.38
    n-butyric acid 1387.04
    acetyl acetate 1088.29
    di(2-ethylhexyl) phthalate 325.64
    ethyl propionate 1086.54
    nitromethane 1714.52
    1,2-diethoxyethane 2372.83
    benzonitrile 1387.68
    trioctyl phosphate 289.16
    1-bromopropane 2650.4
    gamma-valerolactone 3574.2
    n-decanol 394.68
    triethyl phosphate 447.48
    4-methyl-2-pentanol 344.47
    propionitrile 1701.09
    vinylene carbonate 1738.95
    1,1,2-trichlorotrifluoroethane 1052.85
    DMS 800.82
    cumene 394.01
    2-octanol 444.93
    2-hexanone 1515.39
    octyl acetate 603.53
    limonene 1125.17
    1,2-dimethoxyethane 2011.62
    ethyl orthosilicate 444.22
    tributyl phosphate 361.24
    diacetone alcohol 777.58
    N,N-dimethylaniline 593.28
    acrylonitrile 1663.25
    aniline 1207.58
    1,3-propanediol 500.75
    bromobenzene 2496.98
    dibromomethane 4191.83
    1,1,2,2-tetrachloroethane 3337.58
    2-methyl-cyclohexyl acetate 885.74
    tetrabutyl urea 513.37
    diisobutyl methanol 560.01
    2-phenylethanol 822.03
    styrene 1080.43
    dioctyl adipate 580.27
    dimethyl sulfate 622.54
    ethyl butyrate 2021.39
    methyl lactate 344.03
    butyl lactate 512.16
    diethyl carbonate 976.7
    propanediol butyl ether 475.79
    triethyl orthoformate 980.74
    p-tert-butyltoluene 555.74
    methyl 4-tert-butylbenzoate 628.3
    morpholine 4074.09
    tert-butylamine 749.29
    n-dodecanol 320.7
    dimethoxymethane 1613.63
    ethylene carbonate 1745.24
    cyrene 495.62
    2-ethoxyethyl acetate 1232.75
    2-ethylhexyl acetate 1677.28
    1,2,4-trichlorobenzene 1373.94
    4-methylpyridine 3050.01
    dibutyl ether 1524.11
    2,6-dimethyl-4-heptanol 560.01
    DEF 1799.74
    dimethyl isosorbide 1144.49
    tetrachloroethylene 2213.1
    eugenol 523.87
    triacetin 772.8
    span 80 548.78
    1,4-butanediol 196.77
    1,1-dichloroethane 3550.58
    2-methyl-1-pentanol 492.28
    methyl formate 896.89
    2-methyl-1-butanol 698.5
    n-decane 292.92
    butyronitrile 2093.39
    3,7-dimethyl-1-octanol 520.88
    1-chlorooctane 839.45
    1-chlorotetradecane 318.74
    n-nonane 344.09
    undecane 208.73
    tert-butylcyclohexane 235.41
    cyclooctane 422.29
    cyclopentanol 1325.05
    tetrahydropyran 5092.36
    tert-amyl methyl ether 939.12
    2,5,8-trioxanonane 1087.79
    1-hexene 1249.09
    2-isopropoxyethanol 591.28
    2,2,2-trifluoroethanol 213.01
    methyl butyrate 1539.68

    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