Benzene, 1-methyl-4-(methylthio)-

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  • Identifiers

    CAS number
    623-13-2

    Molecular formula
    C8H10S

    SMILES
    CC1=CC=C(C=C1)SC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 84.82%
    Meaty 66.08%
    Roasted 65.0%
    Burnt 57.86%
    Onion 54.37%
    Coffee 53.11%
    Garlic 49.25%
    Smoky 48.74%
    Alliaceous 46.21%
    Savory 43.56%

     

    Flavor
    Sulfurous 55.36%
    Meaty 46.57%
    Woody 44.99%
    Spicy 44.16%
    Onion 41.95%
    Garlic 40.71%
    Roasted 35.66%
    Sulfury 31.56%
    Phenolic 31.18%
    Medicinal 29.18%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.06 (neutral)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    214°C

    Flash point

    • 81.22 ˚C est.

  • Synonyms

    • Methyl p-tolyl sulfide
    • 623-13-2
    • 4-Methylthioanisole
    • 4-(Methylthio)toluene
    • p-(Methylthio)toluene
    • Benzene, 1-methyl-4-(methylthio)-
    • p-Tolyl methyl sulfide
    • 1-Methyl-4-(methylsulfanyl)benzene
    • p-Cresyl methyl sulfide
    • Sulfide, methyl p-tolyl
    • Methyl p-cresyl sulfide
    • p-Methylphenyl methyl sulfide
    • 4-Methyl-(1-thiaethyl)benzene
    • methyl(p-tolyl)sulfane
    • Methyl p-tolyl sulphide
    • NSC 6256
    • methyl 4-methylphenyl sulfide
    • EINECS 210-773-8
    • 4-methylphenyl methylsulfide
    • AI3-18866
    • DTXSID6060765
    • CHEBI:134483
    • RefChem:562523
    • DTXCID2043296
    • Sulfide, methyl p-tolyl (8CI)
    • 210-773-8
    • (4-Methylthio)toluene
    • methyl p-tolylsulfide
    • 1-methyl-4-methylsulfanylbenzene
    • MFCD00008560
    • 1-methyl-4-methylsulfanyl-benzene
    • 1-methyl-4-(methylthio)benzene
    • 4-methylthiotoluene
    • 4-methyl-thioanisol
    • 4-methyl-thioanisole
    • methyl(4-tolyl)sulfane
    • p-tolyl methyl sulphide
    • 4-(methylsulfanyl)toluene
    • p-Thiocresol, S-methyl-
    • SCHEMBL76792
    • SCHEMBL95311
    • SCHEMBL482749
    • Methyl p-tolyl sulfide, 99%
    • SCHEMBL9710924
    • SCHEMBL15352752
    • SCHEMBL16955103
    • VHILIAIEEYLJNA-UHFFFAOYSA-
    • NSC6256
    • NSC-6256
    • 1-Methyl-4-(methylsulfanyl)benzene #
    • AKOS006220695
    • FS-4204
    • AC-16445
    • SY032142
    • DB-054128
    • CS-0313465
    • M0949
    • NS00035004
    • D91411
    • F001781
    • InChI=1/C8H10S/c1-7-3-5-8(9-2)6-4-7/h3-6H,1-2H3
    • 623-13-2

  • Applications

    Benzene, 1-methyl-4-(methylthio)- (CAS 623-13-2) is used as an intermediate and building block in various industrial syntheses. Typical applications include: a precursor in pharmaceutical and agrochemical manufacturing; involvement in the production of dyes and pigments for printing and coatings; an intermediate or additive in the development of polymeric materials and related formulations; and may serve as a fragrance component or odorant in cosmetics and perfumery, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 394.61
    methanol 123.19
    isopropanol 270.94
    water 0.09
    ethyl acetate 1301.55
    n-propanol 367.0
    acetone 830.85
    n-butanol 354.68
    acetonitrile 994.27
    DMF 479.17
    toluene 1000.86
    isobutanol 222.6
    1,4-dioxane 2314.47
    methyl acetate 1038.76
    THF 1922.79
    2-butanone 1097.29
    n-pentanol 266.89
    sec-butanol 316.84
    n-hexane 148.92
    ethylene glycol 30.59
    NMP 444.5
    cyclohexane 405.99
    DMSO 502.24
    n-butyl acetate 1576.36
    n-octanol 256.11
    chloroform 2215.84
    n-propyl acetate 681.23
    acetic acid 261.74
    dichloromethane 2227.35
    cyclohexanone 1342.59
    propylene glycol 70.51
    isopropyl acetate 511.89
    DMAc 497.21
    2-ethoxyethanol 338.18
    isopentanol 253.09
    n-heptane 381.22
    ethyl formate 569.04
    1,2-dichloroethane 1237.94
    n-hexanol 639.8
    2-methoxyethanol 418.07
    isobutyl acetate 369.61
    tetrachloromethane 375.58
    n-pentyl acetate 432.07
    transcutol 1387.64
    n-heptanol 237.62
    ethylbenzene 399.9
    MIBK 375.22
    2-propoxyethanol 666.84
    tert-butanol 342.28
    MTBE 571.71
    2-butoxyethanol 309.6
    propionic acid 311.27
    o-xylene 369.12
    formic acid 30.16
    diethyl ether 1087.4
    m-xylene 401.1
    p-xylene 431.13
    chlorobenzene 874.48
    dimethyl carbonate 225.44
    n-octane 97.61
    formamide 103.82
    cyclopentanone 1245.57
    2-pentanone 812.16
    anisole 673.91
    cyclopentyl methyl ether 877.94
    gamma-butyrolactone 1058.28
    1-methoxy-2-propanol 332.91
    pyridine 1969.48
    3-pentanone 683.54
    furfural 859.08
    n-dodecane 55.11
    diethylene glycol 222.44
    diisopropyl ether 256.91
    tert-amyl alcohol 325.73
    acetylacetone 704.15
    n-hexadecane 65.3
    acetophenone 473.32
    methyl propionate 704.6
    isopentyl acetate 822.92
    trichloroethylene 2180.54
    n-nonanol 225.45
    cyclohexanol 429.22
    benzyl alcohol 322.64
    2-ethylhexanol 487.57
    isooctanol 174.1
    dipropyl ether 1224.23
    1,2-dichlorobenzene 595.55
    ethyl lactate 141.38
    propylene carbonate 610.83
    n-methylformamide 250.85
    2-pentanol 261.84
    n-pentane 133.21
    1-propoxy-2-propanol 593.45
    1-methoxy-2-propyl acetate 751.57
    2-(2-methoxypropoxy) propanol 300.46
    mesitylene 213.09
    ε-caprolactone 1036.03
    p-cymene 289.95
    epichlorohydrin 1351.47
    1,1,1-trichloroethane 1221.08
    2-aminoethanol 93.35
    morpholine-4-carbaldehyde 783.7
    sulfolane 690.68
    2,2,4-trimethylpentane 47.64
    2-methyltetrahydrofuran 1533.62
    n-hexyl acetate 531.07
    isooctane 44.5
    2-(2-butoxyethoxy)ethanol 440.38
    sec-butyl acetate 380.77
    tert-butyl acetate 477.51
    decalin 112.78
    glycerin 76.92
    diglyme 961.66
    acrylic acid 201.42
    isopropyl myristate 227.66
    n-butyric acid 506.27
    acetyl acetate 589.15
    di(2-ethylhexyl) phthalate 159.74
    ethyl propionate 514.25
    nitromethane 651.16
    1,2-diethoxyethane 1184.76
    benzonitrile 617.62
    trioctyl phosphate 115.82
    1-bromopropane 907.73
    gamma-valerolactone 1275.24
    n-decanol 170.51
    triethyl phosphate 217.58
    4-methyl-2-pentanol 136.78
    propionitrile 742.64
    vinylene carbonate 629.93
    1,1,2-trichlorotrifluoroethane 428.47
    DMS 363.52
    cumene 199.56
    2-octanol 159.39
    2-hexanone 668.4
    octyl acetate 282.41
    limonene 475.36
    1,2-dimethoxyethane 960.72
    ethyl orthosilicate 228.62
    tributyl phosphate 156.81
    diacetone alcohol 343.86
    N,N-dimethylaniline 325.69
    acrylonitrile 688.55
    aniline 559.36
    1,3-propanediol 167.6
    bromobenzene 1076.83
    dibromomethane 1653.59
    1,1,2,2-tetrachloroethane 1253.09
    2-methyl-cyclohexyl acetate 432.61
    tetrabutyl urea 212.76
    diisobutyl methanol 241.75
    2-phenylethanol 463.24
    styrene 551.44
    dioctyl adipate 281.65
    dimethyl sulfate 206.06
    ethyl butyrate 951.02
    methyl lactate 140.59
    butyl lactate 193.15
    diethyl carbonate 480.27
    propanediol butyl ether 190.37
    triethyl orthoformate 491.08
    p-tert-butyltoluene 262.85
    methyl 4-tert-butylbenzoate 299.65
    morpholine 1994.31
    tert-butylamine 267.97
    n-dodecanol 139.75
    dimethoxymethane 532.68
    ethylene carbonate 581.32
    cyrene 245.06
    2-ethoxyethyl acetate 597.54
    2-ethylhexyl acetate 767.87
    1,2,4-trichlorobenzene 622.99
    4-methylpyridine 1438.85
    dibutyl ether 670.07
    2,6-dimethyl-4-heptanol 241.75
    DEF 669.66
    dimethyl isosorbide 591.98
    tetrachloroethylene 805.48
    eugenol 256.41
    triacetin 381.56
    span 80 278.1
    1,4-butanediol 69.15
    1,1-dichloroethane 1226.32
    2-methyl-1-pentanol 225.11
    methyl formate 236.04
    2-methyl-1-butanol 247.7
    n-decane 106.67
    butyronitrile 792.81
    3,7-dimethyl-1-octanol 232.96
    1-chlorooctane 301.18
    1-chlorotetradecane 112.1
    n-nonane 118.71
    undecane 72.27
    tert-butylcyclohexane 87.98
    cyclooctane 138.88
    cyclopentanol 373.68
    tetrahydropyran 2206.19
    tert-amyl methyl ether 412.91
    2,5,8-trioxanonane 633.7
    1-hexene 489.12
    2-isopropoxyethanol 268.32
    2,2,2-trifluoroethanol 76.82
    methyl butyrate 628.99

    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