Methylphenylsulfide

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  • Identifiers

    CAS number
    100-68-5

    Molecular formula
    C7H8S

    SMILES
    CSC1=CC=CC=C1

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sulfurous 88.14%
    Meaty 64.29%
    Roasted 63.92%
    Burnt 62.62%
    Onion 59.45%
    Coffee 59.45%
    Garlic 58.94%
    Alliaceous 56.06%
    Pungent 50.29%
    Smoky 49.86%

     

    Flavor
    Woody 57.71%
    Sulfurous 51.23%
    Spicy 49.29%
    Garlic 38.3%
    Onion 35.68%
    Meaty 33.47%
    Green 32.44%
    Horseradish 31.03%
    Alliaceous 28.87%
    Solvent 28.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    5.96 (weak acid)

    Molecular weight
    124.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -15 °C

    Boiling point

    • 188.00 to 193.00 °C. @ 760.00 mm Hg

    Flash point

    • 61.37 ˚C est.

    Solubility expt.

    • 0.506 mg/mL at 25 °C
    • insoluble in water; soluble in alcohol and oil

  • Synonyms

    • Thioanisole
    • 100-68-5
    • Methyl phenyl sulfide
    • Benzene, (methylthio)-
    • Thioanisol
    • (Methylthio)benzene
    • Phenylthiomethane
    • (Methylsulfanyl)benzene
    • Phenyl methyl sulfide
    • METHYLPHENYLSULFIDE
    • (1-Thiaethyl)benzene
    • methylsulfanylbenzene
    • 1-Phenyl-1-thiaethane
    • Anisole, thio-
    • Methyl phenyl sulphide
    • Methyl phenyl thioether
    • Methyl phenylsulfide
    • Methylthiobenzene
    • Sulfide, methyl phenyl
    • methylsulfanyl-benzene
    • MFCD00008559
    • NSC 57916
    • EINECS 202-878-2
    • BB4K737YF4
    • AI3-26832
    • Sulfide, methyl phenyl (6CI,8CI)
    • NSC-57916
    • DTXSID8059217
    • FEMA NO. 3873
    • CHEBI:134281
    • EC 202-878-2
    • METHYL PHENYL SULFIDE [FHFI]
    • Thioanisole, ReagentPlus(R), >=99%
    • methylphenyl sulfide
    • thioanisoie
    • UNII-BB4K737YF4
    • thio-anisole
    • Anisole, thio
    • FEMA 3873
    • phenylmethylsulfide
    • 16R
    • Methylmercaptobenzene
    • (methylthio)-benzene
    • methyl(phenyl)sulfide
    • methyl-phenyl-sulphide
    • benzene, (methylthio)
    • (Methylsulfanyl)benzene #
    • (Methylthio)benzene, 9CI
    • Methyl phenyl sulfide; MPS
    • SCHEMBL7584
    • WLN: 1SR
    • CHEMBL192899
    • Thioanisole, analytical standard
    • DTXCID9032458
    • Methyl phenyl sulfide, >=99%
    • NSC57916
    • STR03277
    • AKOS000121371
    • BP-30149
    • CS-0015372
    • NS00002537
    • T0191
    • Thioanisole, Vetec(TM) reagent grade, 98%
    • EN300-15497
    • D72508
    • Q9087778
    • F0001-0023

  • Applications

    Methylphenylsulfide (CAS 100-68-5) is used primarily as an organic synthesis intermediate and as an odorant in fragrance-related applications. In perfumery and cosmetics, it is evaluated as a sulfur-containing note that can be incorporated into aroma blends. It also serves as a building block for aryl sulfide derivatives used in pharmaceutical and agrochemical R&D. In polymer and coatings chemistry, it may serve as a precursor to aryl-thioether functionalities for specialty polymers and formulations. In industrial manufacturing, it is sometimes used as a reference material for process development and for screening thioether-containing compounds, with actual use governed by purity, handling requirements, and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1327.7
    methanol 926.72
    isopropanol 1071.64
    water 0.61
    ethyl acetate 3355.81
    n-propanol 1249.65
    acetone 4146.64
    n-butanol 1253.63
    acetonitrile 3306.52
    DMF 2940.37
    toluene 2418.78
    isobutanol 897.7
    1,4-dioxane 7165.44
    methyl acetate 2868.51
    THF 5239.83
    2-butanone 3072.95
    n-pentanol 811.04
    sec-butanol 1013.32
    n-hexane 644.95
    ethylene glycol 164.96
    NMP 2958.25
    cyclohexane 1270.59
    DMSO 3471.87
    n-butyl acetate 3273.41
    n-octanol 652.01
    chloroform 6901.88
    n-propyl acetate 2129.64
    acetic acid 1183.04
    dichloromethane 6452.15
    cyclohexanone 5613.77
    propylene glycol 239.62
    isopropyl acetate 1678.9
    DMAc 1718.92
    2-ethoxyethanol 1212.79
    isopentanol 933.36
    n-heptane 691.47
    ethyl formate 1840.08
    1,2-dichloroethane 4686.51
    n-hexanol 1239.55
    2-methoxyethanol 1756.45
    isobutyl acetate 1154.13
    tetrachloromethane 1776.72
    n-pentyl acetate 1292.07
    transcutol 3452.75
    n-heptanol 593.18
    ethylbenzene 813.07
    MIBK 1404.69
    2-propoxyethanol 1835.12
    tert-butanol 1376.45
    MTBE 1897.58
    2-butoxyethanol 893.44
    propionic acid 1275.98
    o-xylene 930.0
    formic acid 182.48
    diethyl ether 3522.33
    m-xylene 1018.78
    p-xylene 891.43
    chlorobenzene 2710.69
    dimethyl carbonate 921.41
    n-octane 246.96
    formamide 457.51
    cyclopentanone 4819.42
    2-pentanone 2699.45
    anisole 1725.7
    cyclopentyl methyl ether 2974.78
    gamma-butyrolactone 4275.25
    1-methoxy-2-propanol 1348.23
    pyridine 4770.24
    3-pentanone 2274.44
    furfural 3344.44
    n-dodecane 161.61
    diethylene glycol 920.87
    diisopropyl ether 988.18
    tert-amyl alcohol 1007.12
    acetylacetone 2642.44
    n-hexadecane 189.9
    acetophenone 1258.02
    methyl propionate 2204.68
    isopentyl acetate 1829.01
    trichloroethylene 6559.67
    n-nonanol 555.6
    cyclohexanol 1625.04
    benzyl alcohol 834.1
    2-ethylhexanol 942.63
    isooctanol 492.9
    dipropyl ether 2375.69
    1,2-dichlorobenzene 2004.51
    ethyl lactate 529.25
    propylene carbonate 2236.14
    n-methylformamide 1440.83
    2-pentanol 904.0
    n-pentane 538.41
    1-propoxy-2-propanol 1435.5
    1-methoxy-2-propyl acetate 1718.92
    2-(2-methoxypropoxy) propanol 713.49
    mesitylene 683.7
    ε-caprolactone 3950.71
    p-cymene 552.52
    epichlorohydrin 4864.98
    1,1,1-trichloroethane 4651.92
    2-aminoethanol 370.36
    morpholine-4-carbaldehyde 3672.57
    sulfolane 3995.53
    2,2,4-trimethylpentane 191.97
    2-methyltetrahydrofuran 4570.48
    n-hexyl acetate 1518.33
    isooctane 201.03
    2-(2-butoxyethoxy)ethanol 1137.32
    sec-butyl acetate 1110.39
    tert-butyl acetate 1715.91
    decalin 389.41
    glycerin 340.38
    diglyme 2437.63
    acrylic acid 924.09
    isopropyl myristate 651.55
    n-butyric acid 1977.07
    acetyl acetate 1761.22
    di(2-ethylhexyl) phthalate 373.37
    ethyl propionate 1636.2
    nitromethane 3181.4
    1,2-diethoxyethane 2485.52
    benzonitrile 1838.49
    trioctyl phosphate 345.61
    1-bromopropane 3046.55
    gamma-valerolactone 5251.36
    n-decanol 439.99
    triethyl phosphate 566.12
    4-methyl-2-pentanol 490.76
    propionitrile 2093.44
    vinylene carbonate 2420.76
    1,1,2-trichlorotrifluoroethane 1982.97
    DMS 1078.09
    cumene 458.75
    2-octanol 467.4
    2-hexanone 1925.93
    octyl acetate 752.44
    limonene 948.6
    1,2-dimethoxyethane 2911.58
    ethyl orthosilicate 556.57
    tributyl phosphate 427.11
    diacetone alcohol 1288.72
    N,N-dimethylaniline 852.6
    acrylonitrile 2269.77
    aniline 1634.89
    1,3-propanediol 751.05
    bromobenzene 3226.92
    dibromomethane 4862.58
    1,1,2,2-tetrachloroethane 4679.76
    2-methyl-cyclohexyl acetate 1034.84
    tetrabutyl urea 577.8
    diisobutyl methanol 556.61
    2-phenylethanol 1048.68
    styrene 1282.13
    dioctyl adipate 730.93
    dimethyl sulfate 1239.75
    ethyl butyrate 2081.21
    methyl lactate 607.72
    butyl lactate 615.08
    diethyl carbonate 1097.51
    propanediol butyl ether 631.32
    triethyl orthoformate 1075.08
    p-tert-butyltoluene 518.55
    methyl 4-tert-butylbenzoate 842.97
    morpholine 5474.7
    tert-butylamine 924.9
    n-dodecanol 368.69
    dimethoxymethane 2329.46
    ethylene carbonate 2338.74
    cyrene 770.7
    2-ethoxyethyl acetate 1496.63
    2-ethylhexyl acetate 1637.18
    1,2,4-trichlorobenzene 2067.38
    4-methylpyridine 3871.66
    dibutyl ether 1525.37
    2,6-dimethyl-4-heptanol 556.61
    DEF 2676.24
    dimethyl isosorbide 1513.95
    tetrachloroethylene 3227.76
    eugenol 767.07
    triacetin 1012.77
    span 80 752.87
    1,4-butanediol 308.15
    1,1-dichloroethane 4374.23
    2-methyl-1-pentanol 654.82
    methyl formate 1248.19
    2-methyl-1-butanol 884.89
    n-decane 274.74
    butyronitrile 2414.03
    3,7-dimethyl-1-octanol 602.42
    1-chlorooctane 822.16
    1-chlorotetradecane 339.72
    n-nonane 313.57
    undecane 204.16
    tert-butylcyclohexane 332.87
    cyclooctane 495.42
    cyclopentanol 1456.87
    tetrahydropyran 6083.86
    tert-amyl methyl ether 1308.14
    2,5,8-trioxanonane 1482.39
    1-hexene 1479.13
    2-isopropoxyethanol 907.98
    2,2,2-trifluoroethanol 418.92
    methyl butyrate 2227.29

    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