4-(Methylthio)-o-anisic acid

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  • Identifiers

    CAS number
    72856-73-6

    Molecular formula
    C9H10O3S

    SMILES
    COC1=C(C=CC(=C1)SC)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sulfurous 48.97%
    Meaty 48.27%
    Roasted 47.81%
    Sweet 41.35%
    Phenolic 36.83%
    Burnt 34.52%
    Spicy 32.9%
    Savory 31.38%
    Fruity 30.46%
    Smoky 29.88%

     

    Flavor
    Mild 31.58%
    Odorless 30.49%
    Phenolic 29.11%
    Fruity 24.38%
    Nutty 24.19%
    Faint 23.79%
    Powdery 21.65%
    Cadaverous 21.46%
    Sweet 21.46%
    Orange flower 21.18%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    7.04 (neutral)

    Molecular weight
    198.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 157.15 ˚C est.

  • Synonyms

    • 2-methoxy-4-(methylthio)benzoic acid
    • 72856-73-6
    • 4-(Methylthio)-o-anisic acid
    • EINECS 276-948-6
    • benzoic acid, 2-methoxy-4-(methylthio)-
    • DTXSID50223161
    • RefChem:516397
    • DTXCID50145652
    • 276-948-6
    • InChI=1/C9H10O3S/c1-12-8-5-6(13-2)3-4-7(8)9(10)11/h3-5H,1-2H3,(H,10,11
    • 2-methoxy-4-(methylsulfanyl)benzoic acid
    • 2-methoxy-4-methylsulfanylbenzoic acid
    • 2-Methoxy-4-methylsulfanyl-benzoic acid
    • 2-METHOXY-4-(METHYLTHIO)BENZOIC ACID, 96
    • MFCD00010211
    • Benzoic acid,2-methoxy-4-(methylthio)-
    • GZB9S564BH
    • SCHEMBL503977
    • 2-methoxy-4-methylthiobenzoic acid
    • XCA85673
    • 2-methoxy-4-(methylthio)benzoicacid
    • STK374496
    • AKOS001426354
    • AT39529
    • 2-methoxy-4-methylmercapto-benzoic acid
    • NCGC00331003-01
    • 2-Methoxy-4-(methylmercapto)benzoic acid
    • TS-02805
    • DB-347204
    • CS-0238973
    • NS00037416
    • ST50905355
    • EN300-20353
    • AB01324985-02
    • Z104477850
    • 72856-73-6

  • Applications

    Chemical name: 4-(Methylthio)-o-anisic acid; CAS number: 72856-73-6. The compound is primarily used as an intermediate in fragrance and flavor chemistry, enabling the synthesis of aromatic derivatives for perfumes and flavor formulations. It is also employed as a precursor for aroma-related compounds in cosmetics and personal care. As an industrial intermediate, it serves as a building block for additional aromatic compounds in specialty chemicals. In coatings, inks, and household cleaning products, it may be used as a fragrance ingredient to impart or stabilize aroma profiles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 119.11
    methanol 143.72
    isopropanol 69.42
    water 0.56
    ethyl acetate 95.36
    n-propanol 81.61
    acetone 179.57
    n-butanol 73.25
    acetonitrile 89.91
    DMF 683.61
    toluene 35.15
    isobutanol 48.69
    1,4-dioxane 244.14
    methyl acetate 115.22
    THF 425.44
    2-butanone 128.69
    n-pentanol 58.06
    sec-butanol 57.91
    n-hexane 2.41
    ethylene glycol 91.56
    NMP 390.64
    cyclohexane 5.88
    DMSO 1029.92
    n-butyl acetate 65.82
    n-octanol 32.05
    chloroform 140.09
    n-propyl acetate 65.28
    acetic acid 88.43
    dichloromethane 162.8
    cyclohexanone 200.7
    propylene glycol 78.63
    isopropyl acetate 48.76
    DMAc 347.29
    2-ethoxyethanol 153.23
    isopentanol 57.04
    n-heptane 3.19
    ethyl formate 88.96
    1,2-dichloroethane 172.18
    n-hexanol 68.07
    2-methoxyethanol 295.88
    isobutyl acetate 33.79
    tetrachloromethane 24.1
    n-pentyl acetate 38.86
    transcutol 235.35
    n-heptanol 35.61
    ethylbenzene 23.88
    MIBK 58.9
    2-propoxyethanol 144.74
    tert-butanol 107.68
    MTBE 42.17
    2-butoxyethanol 79.75
    propionic acid 86.72
    o-xylene 32.51
    formic acid 83.3
    diethyl ether 53.56
    m-xylene 33.1
    p-xylene 26.29
    chlorobenzene 60.74
    dimethyl carbonate 79.48
    n-octane 1.38
    formamide 197.36
    cyclopentanone 273.27
    2-pentanone 102.08
    anisole 82.93
    cyclopentyl methyl ether 119.0
    gamma-butyrolactone 298.22
    1-methoxy-2-propanol 189.5
    pyridine 138.67
    3-pentanone 71.26
    furfural 263.12
    n-dodecane 1.61
    diethylene glycol 169.75
    diisopropyl ether 14.51
    tert-amyl alcohol 74.14
    acetylacetone 136.14
    n-hexadecane 1.89
    acetophenone 84.78
    methyl propionate 105.6
    isopentyl acetate 52.9
    trichloroethylene 271.93
    n-nonanol 28.64
    cyclohexanol 79.54
    benzyl alcohol 82.97
    2-ethylhexanol 37.61
    isooctanol 27.08
    dipropyl ether 32.3
    1,2-dichlorobenzene 64.43
    ethyl lactate 56.39
    propylene carbonate 133.68
    n-methylformamide 273.69
    2-pentanol 42.48
    n-pentane 2.26
    1-propoxy-2-propanol 93.24
    1-methoxy-2-propyl acetate 89.81
    2-(2-methoxypropoxy) propanol 78.33
    mesitylene 21.22
    ε-caprolactone 146.77
    p-cymene 19.34
    epichlorohydrin 344.92
    1,1,1-trichloroethane 93.42
    2-aminoethanol 120.63
    morpholine-4-carbaldehyde 298.11
    sulfolane 510.66
    2,2,4-trimethylpentane 2.38
    2-methyltetrahydrofuran 171.6
    n-hexyl acetate 53.35
    isooctane 2.08
    2-(2-butoxyethoxy)ethanol 102.64
    sec-butyl acetate 37.3
    tert-butyl acetate 65.73
    decalin 4.69
    glycerin 149.05
    diglyme 186.92
    acrylic acid 91.84
    isopropyl myristate 21.83
    n-butyric acid 86.79
    acetyl acetate 55.86
    di(2-ethylhexyl) phthalate 30.89
    ethyl propionate 58.9
    nitromethane 265.3
    1,2-diethoxyethane 62.49
    benzonitrile 74.75
    trioctyl phosphate 23.68
    1-bromopropane 48.71
    gamma-valerolactone 307.63
    n-decanol 22.05
    triethyl phosphate 36.4
    4-methyl-2-pentanol 27.15
    propionitrile 63.88
    vinylene carbonate 121.03
    1,1,2-trichlorotrifluoroethane 239.27
    DMS 62.37
    cumene 18.29
    2-octanol 22.53
    2-hexanone 71.88
    octyl acetate 30.16
    limonene 26.41
    1,2-dimethoxyethane 213.3
    ethyl orthosilicate 31.28
    tributyl phosphate 27.15
    diacetone alcohol 123.56
    N,N-dimethylaniline 57.18
    acrylonitrile 107.19
    aniline 85.15
    1,3-propanediol 135.24
    bromobenzene 52.6
    dibromomethane 96.51
    1,1,2,2-tetrachloroethane 212.62
    2-methyl-cyclohexyl acetate 47.8
    tetrabutyl urea 40.35
    diisobutyl methanol 22.21
    2-phenylethanol 75.47
    styrene 28.68
    dioctyl adipate 36.59
    dimethyl sulfate 169.46
    ethyl butyrate 49.69
    methyl lactate 94.74
    butyl lactate 45.97
    diethyl carbonate 39.61
    propanediol butyl ether 81.41
    triethyl orthoformate 37.59
    p-tert-butyltoluene 19.14
    methyl 4-tert-butylbenzoate 69.51
    morpholine 278.2
    tert-butylamine 43.4
    n-dodecanol 16.37
    dimethoxymethane 244.94
    ethylene carbonate 98.73
    cyrene 111.58
    2-ethoxyethyl acetate 63.97
    2-ethylhexyl acetate 40.91
    1,2,4-trichlorobenzene 82.86
    4-methylpyridine 133.78
    dibutyl ether 22.72
    2,6-dimethyl-4-heptanol 22.21
    DEF 142.28
    dimethyl isosorbide 139.69
    tetrachloroethylene 138.78
    eugenol 76.13
    triacetin 56.9
    span 80 66.38
    1,4-butanediol 61.51
    1,1-dichloroethane 97.76
    2-methyl-1-pentanol 46.71
    methyl formate 195.41
    2-methyl-1-butanol 50.82
    n-decane 2.4
    butyronitrile 70.31
    3,7-dimethyl-1-octanol 30.33
    1-chlorooctane 15.51
    1-chlorotetradecane 6.39
    n-nonane 2.03
    undecane 1.94
    tert-butylcyclohexane 3.97
    cyclooctane 2.37
    cyclopentanol 105.06
    tetrahydropyran 141.32
    tert-amyl methyl ether 39.21
    2,5,8-trioxanonane 129.54
    1-hexene 12.3
    2-isopropoxyethanol 86.26
    2,2,2-trifluoroethanol 59.14
    methyl butyrate 81.46

    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