(4-Methylphenyl)methanethiol

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  • Identifiers

    CAS number
    4498-99-1

    Molecular formula
    C8H10S

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 90.38%
    Meaty 62.51%
    Garlic 56.18%
    Roasted 55.34%
    Onion 54.73%
    Burnt 54.05%
    Alliaceous 47.81%
    Coffee 47.51%
    Savory 45.44%
    Vegetable 39.93%

     

    Flavor
    Sulfurous 69.43%
    Meaty 58.75%
    Garlic 52.74%
    Onion 52.72%
    Phenolic 47.2%
    Roasted 40.73%
    Sulfury 38.04%
    Coffee 37.98%
    Egg 35.89%
    Fishy 33.58%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    7.76 (neutral)

    Molecular weight
    138.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    218°C

    Flash point

    • 79.71 ˚C est.

  • Synonyms

    • 4-Methylbenzyl Mercaptan
    • 4498-99-1
    • (4-Methylphenyl)methanethiol
    • 4-Methylbenzylmercaptan
    • p-Xylene-alpha-thiol
    • 4-Methylbenzenemethanethiol
    • Benzenemethanethiol, 4-methyl-
    • CHEMBL1224559
    • NSC-79870
    • alpha-Mercapto-p-xylene
    • p-tolylmethanethiol
    • 4-methylbenzylthiol
    • NSC79870
    • EINECS 224-796-6
    • MFCD00039652
    • YRF4LCH7A3
    • SCHEMBL385561
    • PARA-XYLENE-ALPHA-THIOL
    • (4-Methylphenyl)methanethiol #
    • DTXSID30196349
    • BDBM50325568
    • NSC 79870
    • AKOS000169635
    • PS-4699
    • PD182273
    • DB-051259
    • CS-0281345
    • M0682
    • NS00031472
    • D91373
    • EN300-1085537

  • Applications

    Applications of (4-Methylphenyl)methanethiol (CAS 4498-99-1) include use as an odorant in perfumery and cosmetics, where it contributes sulfur-containing notes to fragrance blends. It may also serve as an intermediate or building block in the synthesis of other sulfur-containing aroma compounds for fragrance chemistry. In household products such as air fresheners and cleaners, it can function as an odorant additive to impart distinctive notes. In industrial manufacturing, it is sometimes evaluated as a precursor in the preparation of benzyl sulfide derivatives used to develop aroma ingredients. Usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 199.11
    methanol 62.47
    isopropanol 160.71
    water 0.11
    ethyl acetate 323.27
    n-propanol 180.07
    acetone 340.78
    n-butanol 185.46
    acetonitrile 255.31
    DMF 205.44
    toluene 304.41
    isobutanol 120.35
    1,4-dioxane 662.51
    methyl acetate 264.57
    THF 656.38
    2-butanone 354.85
    n-pentanol 142.81
    sec-butanol 157.54
    n-hexane 95.81
    ethylene glycol 21.16
    NMP 176.94
    cyclohexane 135.2
    DMSO 267.91
    n-butyl acetate 432.05
    n-octanol 132.01
    chloroform 752.7
    n-propyl acetate 221.26
    acetic acid 116.02
    dichloromethane 761.08
    cyclohexanone 439.87
    propylene glycol 37.31
    isopropyl acetate 165.7
    DMAc 199.5
    2-ethoxyethanol 143.09
    isopentanol 147.98
    n-heptane 193.1
    ethyl formate 155.68
    1,2-dichloroethane 428.91
    n-hexanol 319.0
    2-methoxyethanol 164.38
    isobutyl acetate 150.96
    tetrachloromethane 168.65
    n-pentyl acetate 163.51
    transcutol 564.84
    n-heptanol 131.86
    ethylbenzene 150.56
    MIBK 164.99
    2-propoxyethanol 266.6
    tert-butanol 199.3
    MTBE 240.94
    2-butoxyethanol 154.52
    propionic acid 110.71
    o-xylene 141.95
    formic acid 13.84
    diethyl ether 397.38
    m-xylene 162.07
    p-xylene 171.22
    chlorobenzene 261.75
    dimethyl carbonate 77.38
    n-octane 52.4
    formamide 34.02
    cyclopentanone 417.46
    2-pentanone 289.81
    anisole 234.2
    cyclopentyl methyl ether 299.42
    gamma-butyrolactone 320.19
    1-methoxy-2-propanol 154.69
    pyridine 483.21
    3-pentanone 227.76
    furfural 258.48
    n-dodecane 34.86
    diethylene glycol 120.64
    diisopropyl ether 113.87
    tert-amyl alcohol 152.7
    acetylacetone 254.18
    n-hexadecane 39.56
    acetophenone 176.05
    methyl propionate 195.2
    isopentyl acetate 282.03
    trichloroethylene 658.91
    n-nonanol 117.86
    cyclohexanol 170.98
    benzyl alcohol 127.14
    2-ethylhexanol 218.46
    isooctanol 101.31
    dipropyl ether 416.46
    1,2-dichlorobenzene 196.18
    ethyl lactate 63.36
    propylene carbonate 197.84
    n-methylformamide 78.95
    2-pentanol 138.62
    n-pentane 86.11
    1-propoxy-2-propanol 230.74
    1-methoxy-2-propyl acetate 237.55
    2-(2-methoxypropoxy) propanol 166.91
    mesitylene 102.79
    ε-caprolactone 289.7
    p-cymene 126.92
    epichlorohydrin 404.73
    1,1,1-trichloroethane 426.74
    2-aminoethanol 49.6
    morpholine-4-carbaldehyde 259.43
    sulfolane 277.73
    2,2,4-trimethylpentane 29.79
    2-methyltetrahydrofuran 482.53
    n-hexyl acetate 201.29
    isooctane 29.39
    2-(2-butoxyethoxy)ethanol 210.71
    sec-butyl acetate 141.02
    tert-butyl acetate 182.28
    decalin 55.14
    glycerin 44.0
    diglyme 399.76
    acrylic acid 78.56
    isopropyl myristate 111.33
    n-butyric acid 184.18
    acetyl acetate 170.36
    di(2-ethylhexyl) phthalate 84.06
    ethyl propionate 164.64
    nitromethane 184.81
    1,2-diethoxyethane 366.86
    benzonitrile 198.64
    trioctyl phosphate 65.88
    1-bromopropane 372.55
    gamma-valerolactone 349.15
    n-decanol 95.54
    triethyl phosphate 92.38
    4-methyl-2-pentanol 83.98
    propionitrile 215.04
    vinylene carbonate 178.94
    1,1,2-trichlorotrifluoroethane 177.82
    DMS 137.17
    cumene 94.53
    2-octanol 89.21
    2-hexanone 259.82
    octyl acetate 123.15
    limonene 187.18
    1,2-dimethoxyethane 379.56
    ethyl orthosilicate 97.33
    tributyl phosphate 77.14
    diacetone alcohol 154.16
    N,N-dimethylaniline 146.65
    acrylonitrile 188.59
    aniline 174.24
    1,3-propanediol 82.52
    bromobenzene 313.76
    dibromomethane 599.43
    1,1,2,2-tetrachloroethane 437.3
    2-methyl-cyclohexyl acetate 177.04
    tetrabutyl urea 107.8
    diisobutyl methanol 125.13
    2-phenylethanol 174.74
    styrene 188.63
    dioctyl adipate 128.04
    dimethyl sulfate 98.76
    ethyl butyrate 276.65
    methyl lactate 59.74
    butyl lactate 89.3
    diethyl carbonate 151.07
    propanediol butyl ether 111.56
    triethyl orthoformate 162.75
    p-tert-butyltoluene 119.54
    methyl 4-tert-butylbenzoate 156.19
    morpholine 557.57
    tert-butylamine 146.81
    n-dodecanol 81.58
    dimethoxymethane 207.2
    ethylene carbonate 165.5
    cyrene 129.09
    2-ethoxyethyl acetate 201.86
    2-ethylhexyl acetate 246.0
    1,2,4-trichlorobenzene 219.18
    4-methylpyridine 390.16
    dibutyl ether 238.25
    2,6-dimethyl-4-heptanol 125.13
    DEF 214.62
    dimethyl isosorbide 268.36
    tetrachloroethylene 291.75
    eugenol 138.69
    triacetin 174.07
    span 80 149.04
    1,4-butanediol 40.0
    1,1-dichloroethane 415.68
    2-methyl-1-pentanol 122.7
    methyl formate 72.12
    2-methyl-1-butanol 130.63
    n-decane 57.35
    butyronitrile 254.9
    3,7-dimethyl-1-octanol 133.7
    1-chlorooctane 136.94
    1-chlorotetradecane 63.33
    n-nonane 62.9
    undecane 43.06
    tert-butylcyclohexane 50.61
    cyclooctane 60.51
    cyclopentanol 161.54
    tetrahydropyran 664.04
    tert-amyl methyl ether 172.64
    2,5,8-trioxanonane 290.96
    1-hexene 256.06
    2-isopropoxyethanol 129.73
    2,2,2-trifluoroethanol 33.16
    methyl butyrate 210.9

    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