4-(Methylthio)benzoic acid

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  • Identifiers

    CAS number
    13205-48-6

    Molecular formula
    C8H8O2S

    SMILES
    CSC1=CC=C(C=C1)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 66.91%
    Meaty 59.45%
    Roasted 57.34%
    Burnt 47.67%
    Phenolic 39.58%
    Savory 38.97%
    Coffee 38.77%
    Smoky 35.25%
    Cheesy 33.35%
    Cooked 33.25%

     

    Flavor
    Phenolic 36.03%
    Mild 35.02%
    Nutty 31.67%
    Faint 29.89%
    Odorless 28.4%
    Sour 28.13%
    Sulfurous 28.05%
    Sweet 23.93%
    Urine 23.73%
    Cadaverous 22.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.15 (neutral)

    Molecular weight
    168.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    336°C

    Flash point

    • 156.65 ˚C est.

  • Synonyms

    • 4-(Methylthio)benzoic acid
    • 13205-48-6
    • Q4SWG87DXN
    • NSC-400301
    • DTXSID80157324
    • RefChem:97510
    • 4-MTB
    • DTXCID8079815
    • 236-171-5
    • Benzoic acid, 4-(methylthio)-
    • 4-methylsulfanylbenzoic acid
    • 4-(Methylsulfanyl)benzoic acid
    • p-(Methylthio)benzoic acid
    • MFCD00002555
    • 562836-64-0
    • Benzoic acid, p-(methylthio)-
    • 4-(methylthio) benzoic acid
    • 4-(METHYLTHIO)BENZOICACID
    • EINECS 236-171-5
    • NSC400301
    • 4-(methylthio)-benzoic acid
    • SCHEMBL27422
    • CHEMBL99816
    • 4-(Methylmercapto)benzoic acid
    • para-(Methylthio)-benzoic acid
    • orb3029780
    • SCHEMBL7410527
    • SCHEMBL16343114
    • 4-(Methylsulfanyl)benzoic acid #
    • HMS1730C04
    • 4-(Methylthio)benzoic acid, 97%
    • FD7312
    • SBB063176
    • AKOS000264501
    • FM70706
    • NSC 400301
    • AC-16437
    • AS-49312
    • SY027522
    • DB-072129
    • CS-0063816
    • M1675
    • NS00015556
    • ST50407537
    • EN300-11674
    • F358066
    • Z57989066
    • F2145-0977
    • 13205-48-6

  • Applications

    4-(Methylthio)benzoic acid (CAS number: 13205-48-6) is commonly used as an intermediate in organic synthesis, notably to access para-aryl thioether derivatives for pharmaceutical and agrochemical products. It also serves as a building block for dye and pigment synthesis, including arylthio dyes used in the textile and printing industries. In fragrance and flavor chemistry, it may be used as a precursor to certain aromatic sulfur-containing fragrance ingredients. Additionally, the compound is evaluated as a building block for polymer and coating applications, via conversion to esters or amide/sulfonamide derivatives used in coatings, adhesives, and specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 66.04
    methanol 61.85
    isopropanol 39.98
    water 0.53
    ethyl acetate 64.6
    n-propanol 49.58
    acetone 54.82
    n-butanol 45.16
    acetonitrile 14.12
    DMF 186.93
    toluene 17.32
    isobutanol 29.66
    1,4-dioxane 110.41
    methyl acetate 56.63
    THF 174.28
    2-butanone 69.51
    n-pentanol 43.58
    sec-butanol 46.16
    n-hexane 3.39
    ethylene glycol 29.28
    NMP 431.75
    cyclohexane 3.26
    DMSO 412.18
    n-butyl acetate 71.54
    n-octanol 19.67
    chloroform 22.67
    n-propyl acetate 47.25
    acetic acid 63.75
    dichloromethane 26.37
    cyclohexanone 100.26
    propylene glycol 36.08
    isopropyl acetate 50.57
    DMAc 247.74
    2-ethoxyethanol 137.46
    isopentanol 45.29
    n-heptane 2.9
    ethyl formate 32.09
    1,2-dichloroethane 44.28
    n-hexanol 47.53
    2-methoxyethanol 174.85
    isobutyl acetate 19.76
    tetrachloromethane 8.38
    n-pentyl acetate 41.76
    transcutol 796.35
    n-heptanol 27.02
    ethylbenzene 15.16
    MIBK 48.58
    2-propoxyethanol 135.07
    tert-butanol 63.86
    MTBE 51.11
    2-butoxyethanol 85.91
    propionic acid 57.3
    o-xylene 19.34
    formic acid 70.78
    diethyl ether 51.11
    m-xylene 19.36
    p-xylene 14.34
    chlorobenzene 26.71
    dimethyl carbonate 43.23
    n-octane 0.81
    formamide 173.18
    cyclopentanone 135.2
    2-pentanone 70.86
    anisole 70.73
    cyclopentyl methyl ether 94.6
    gamma-butyrolactone 193.09
    1-methoxy-2-propanol 149.72
    pyridine 68.22
    3-pentanone 53.7
    furfural 202.53
    n-dodecane 0.54
    diethylene glycol 137.76
    diisopropyl ether 21.85
    tert-amyl alcohol 76.15
    acetylacetone 98.02
    n-hexadecane 0.65
    acetophenone 82.82
    methyl propionate 68.37
    isopentyl acetate 62.02
    trichloroethylene 83.19
    n-nonanol 19.11
    cyclohexanol 42.72
    benzyl alcohol 57.5
    2-ethylhexanol 29.51
    isooctanol 21.27
    dipropyl ether 35.11
    1,2-dichlorobenzene 41.14
    ethyl lactate 42.15
    propylene carbonate 102.26
    n-methylformamide 103.14
    2-pentanol 40.0
    n-pentane 3.06
    1-propoxy-2-propanol 101.03
    1-methoxy-2-propyl acetate 126.83
    2-(2-methoxypropoxy) propanol 127.39
    mesitylene 14.57
    ε-caprolactone 126.87
    p-cymene 14.91
    epichlorohydrin 199.99
    1,1,1-trichloroethane 27.73
    2-aminoethanol 64.15
    morpholine-4-carbaldehyde 309.99
    sulfolane 385.71
    2,2,4-trimethylpentane 3.1
    2-methyltetrahydrofuran 140.35
    n-hexyl acetate 53.25
    isooctane 2.06
    2-(2-butoxyethoxy)ethanol 176.63
    sec-butyl acetate 36.6
    tert-butyl acetate 89.82
    decalin 3.61
    glycerin 79.95
    diglyme 310.35
    acrylic acid 62.34
    isopropyl myristate 20.15
    n-butyric acid 58.69
    acetyl acetate 43.14
    di(2-ethylhexyl) phthalate 29.79
    ethyl propionate 45.6
    nitromethane 132.06
    1,2-diethoxyethane 117.32
    benzonitrile 34.77
    trioctyl phosphate 18.92
    1-bromopropane 16.61
    gamma-valerolactone 232.54
    n-decanol 13.67
    triethyl phosphate 36.77
    4-methyl-2-pentanol 27.62
    propionitrile 16.06
    vinylene carbonate 69.12
    1,1,2-trichlorotrifluoroethane 187.81
    DMS 72.69
    cumene 12.64
    2-octanol 16.22
    2-hexanone 54.79
    octyl acetate 27.28
    limonene 22.18
    1,2-dimethoxyethane 147.14
    ethyl orthosilicate 33.99
    tributyl phosphate 26.75
    diacetone alcohol 133.01
    N,N-dimethylaniline 54.88
    acrylonitrile 24.45
    aniline 51.2
    1,3-propanediol 76.0
    bromobenzene 20.53
    dibromomethane 17.28
    1,1,2,2-tetrachloroethane 88.36
    2-methyl-cyclohexyl acetate 51.04
    tetrabutyl urea 39.09
    diisobutyl methanol 19.99
    2-phenylethanol 61.37
    styrene 17.31
    dioctyl adipate 43.49
    dimethyl sulfate 130.47
    ethyl butyrate 50.63
    methyl lactate 68.28
    butyl lactate 53.12
    diethyl carbonate 36.12
    propanediol butyl ether 97.38
    triethyl orthoformate 43.78
    p-tert-butyltoluene 15.49
    methyl 4-tert-butylbenzoate 78.58
    morpholine 160.9
    tert-butylamine 34.12
    n-dodecanol 9.26
    dimethoxymethane 122.32
    ethylene carbonate 50.24
    cyrene 125.69
    2-ethoxyethyl acetate 99.96
    2-ethylhexyl acetate 48.95
    1,2,4-trichlorobenzene 59.49
    4-methylpyridine 71.46
    dibutyl ether 23.36
    2,6-dimethyl-4-heptanol 19.99
    DEF 124.32
    dimethyl isosorbide 222.16
    tetrachloroethylene 66.34
    eugenol 83.97
    triacetin 87.49
    span 80 86.22
    1,4-butanediol 34.28
    1,1-dichloroethane 19.37
    2-methyl-1-pentanol 48.11
    methyl formate 60.13
    2-methyl-1-butanol 43.54
    n-decane 0.98
    butyronitrile 18.5
    3,7-dimethyl-1-octanol 25.57
    1-chlorooctane 7.76
    1-chlorotetradecane 2.78
    n-nonane 0.88
    undecane 0.7
    tert-butylcyclohexane 3.57
    cyclooctane 1.72
    cyclopentanol 51.63
    tetrahydropyran 66.71
    tert-amyl methyl ether 59.39
    2,5,8-trioxanonane 222.83
    1-hexene 11.46
    2-isopropoxyethanol 93.4
    2,2,2-trifluoroethanol 42.43
    methyl butyrate 55.46

    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