3-[4-(Methylsulfonyl)phenyl]propanoic acid

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  • Identifiers

    CAS number
    387350-46-1

    Molecular formula
    C10H12O4S

    SMILES
    CS(=O)(=O)C1=CC=C(C=C1)CCC(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 55.23%
    Roasted 35.69%
    Sulfurous 35.41%
    Burnt 32.04%
    Cooked 30.54%
    Meaty 28.04%
    Savory 27.4%
    Sour 23.16%
    Nutty 21.36%
    Caramellic 20.96%

     

    Flavor
    Odorless 35.62%
    Bitter 31.96%
    Mild 29.84%
    Nutty 28.59%
    Faint 25.71%
    Sour 24.32%
    Balsam 23.75%
    Honey 23.12%
    Urine 22.98%
    Cadaverous 21.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.13 (weak base)

    Molecular weight
    228.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    445°C

    Flash point

    • 229.67 ˚C est.

  • Synonyms

    • 387350-46-1
    • 3-(4-(Methylsulfonyl)phenyl)propanoic acid
    • 3-[4-(METHYLSULFONYL)PHENYL]PROPANOIC ACID
    • 3-(4-methylsulfonylphenyl)propanoic acid
    • 4-(methylsulfonyl)benzenepropanoic acid
    • 3-(4-methanesulfonylphenyl)propanoic acid
    • BENZENEPROPANOIC ACID, 4-(METHYLSULFONYL)-
    • 3-{4-(Methylsulfonyl)benzene}-1-propanoic acid
    • DTXSID90371731
    • Peakdale1_000754
    • 3-[4-(METHYLSULPHONYL)PHENYL]PROPANOIC ACID
    • MFCD01319236
    • 3-(4-(Methylsulfonyl)phenyl)propanoicacid
    • SCHEMBL1429021
    • HMS520C06
    • DTXCID50322764
    • ZZZBVBATZOAPQB-UHFFFAOYSA-N
    • 4-Methylsulfonylbenzenepropanoic acid
    • XH0624
    • AKOS009159363
    • AB08903
    • PS-4870
    • 3-(4-Methylsulfonylphenyl)propionic acid
    • CS-0068040
    • E80947
    • EN300-265772
    • SR-01000384295
    • 3-[4-(METHYLSULFONYL)PHENYL]PROPIONIC ACID
    • SR-01000384295-1
    • F9995-0953
    • Z381375970
    • 674-430-8

  • Applications

    Chemical name: 3-[4-(Methylsulfonyl)phenyl]propanoic acid; CAS number: 387350-46-1 may be used as an intermediate in pharmaceutical synthesis to access sulfone-substituted arylpropanoic acids. It is commonly evaluated as a building block in agrochemical development and as a precursor for specialty polymers or sulfone-containing monomers. The compound can also serve as a functional intermediate in coatings/inks formulations to introduce sulfone functionality, and may be explored in electronics-related applications such as organic dyes or semiconducting materials, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 24.73
    methanol 56.88
    isopropanol 9.71
    water 1.66
    ethyl acetate 16.85
    n-propanol 10.26
    acetone 62.39
    n-butanol 7.43
    acetonitrile 20.47
    DMF 427.54
    toluene 0.8
    isobutanol 4.6
    1,4-dioxane 99.01
    methyl acetate 28.17
    THF 112.84
    2-butanone 34.51
    n-pentanol 6.93
    sec-butanol 8.66
    n-hexane 0.08
    ethylene glycol 27.21
    NMP 237.34
    cyclohexane 0.32
    DMSO 242.15
    n-butyl acetate 10.81
    n-octanol 3.39
    chloroform 2.0
    n-propyl acetate 13.13
    acetic acid 37.41
    dichloromethane 3.75
    cyclohexanone 58.8
    propylene glycol 32.77
    isopropyl acetate 12.07
    DMAc 349.39
    2-ethoxyethanol 93.39
    isopentanol 7.51
    n-heptane 0.17
    ethyl formate 21.74
    1,2-dichloroethane 4.99
    n-hexanol 5.68
    2-methoxyethanol 196.53
    isobutyl acetate 5.42
    tetrachloromethane 0.33
    n-pentyl acetate 4.76
    transcutol 188.3
    n-heptanol 3.33
    ethylbenzene 1.09
    MIBK 14.02
    2-propoxyethanol 50.22
    tert-butanol 17.72
    MTBE 6.84
    2-butoxyethanol 18.77
    propionic acid 16.98
    o-xylene 1.49
    formic acid 71.61
    diethyl ether 6.51
    m-xylene 0.92
    p-xylene 1.82
    chlorobenzene 2.33
    dimethyl carbonate 23.99
    n-octane 0.09
    formamide 247.84
    cyclopentanone 106.12
    2-pentanone 20.55
    anisole 20.05
    cyclopentyl methyl ether 14.93
    gamma-butyrolactone 122.17
    1-methoxy-2-propanol 100.01
    pyridine 21.35
    3-pentanone 14.36
    furfural 115.54
    n-dodecane 0.13
    diethylene glycol 83.08
    diisopropyl ether 1.76
    tert-amyl alcohol 14.48
    acetylacetone 66.66
    n-hexadecane 0.14
    acetophenone 25.9
    methyl propionate 22.77
    isopentyl acetate 10.68
    trichloroethylene 9.37
    n-nonanol 3.61
    cyclohexanol 7.81
    benzyl alcohol 17.05
    2-ethylhexanol 3.68
    isooctanol 2.88
    dipropyl ether 4.7
    1,2-dichlorobenzene 4.01
    ethyl lactate 19.33
    propylene carbonate 45.25
    n-methylformamide 132.01
    2-pentanol 4.15
    n-pentane 0.06
    1-propoxy-2-propanol 27.32
    1-methoxy-2-propyl acetate 29.45
    2-(2-methoxypropoxy) propanol 42.67
    mesitylene 0.97
    ε-caprolactone 50.94
    p-cymene 1.54
    epichlorohydrin 78.71
    1,1,1-trichloroethane 1.73
    2-aminoethanol 37.18
    morpholine-4-carbaldehyde 260.16
    sulfolane 166.41
    2,2,4-trimethylpentane 0.1
    2-methyltetrahydrofuran 33.3
    n-hexyl acetate 7.21
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 53.83
    sec-butyl acetate 8.35
    tert-butyl acetate 18.87
    decalin 0.26
    glycerin 89.64
    diglyme 118.06
    acrylic acid 22.62
    isopropyl myristate 4.24
    n-butyric acid 17.11
    acetyl acetate 15.39
    di(2-ethylhexyl) phthalate 8.11
    ethyl propionate 13.51
    nitromethane 145.75
    1,2-diethoxyethane 25.21
    benzonitrile 11.72
    trioctyl phosphate 4.45
    1-bromopropane 0.98
    gamma-valerolactone 210.75
    n-decanol 2.85
    triethyl phosphate 11.41
    4-methyl-2-pentanol 3.41
    propionitrile 8.56
    vinylene carbonate 36.92
    1,1,2-trichlorotrifluoroethane 70.59
    DMS 18.1
    cumene 1.14
    2-octanol 1.97
    2-hexanone 15.11
    octyl acetate 5.42
    limonene 2.39
    1,2-dimethoxyethane 162.62
    ethyl orthosilicate 9.34
    tributyl phosphate 6.27
    diacetone alcohol 50.54
    N,N-dimethylaniline 13.41
    acrylonitrile 18.61
    aniline 6.34
    1,3-propanediol 45.17
    bromobenzene 1.4
    dibromomethane 1.48
    1,1,2,2-tetrachloroethane 8.28
    2-methyl-cyclohexyl acetate 13.96
    tetrabutyl urea 13.2
    diisobutyl methanol 2.83
    2-phenylethanol 13.95
    styrene 1.51
    dioctyl adipate 10.95
    dimethyl sulfate 64.4
    ethyl butyrate 12.72
    methyl lactate 41.24
    butyl lactate 11.17
    diethyl carbonate 11.21
    propanediol butyl ether 26.47
    triethyl orthoformate 11.92
    p-tert-butyltoluene 1.5
    methyl 4-tert-butylbenzoate 20.72
    morpholine 108.99
    tert-butylamine 4.94
    n-dodecanol 2.18
    dimethoxymethane 116.45
    ethylene carbonate 27.45
    cyrene 61.6
    2-ethoxyethyl acetate 15.88
    2-ethylhexyl acetate 7.46
    1,2,4-trichlorobenzene 6.92
    4-methylpyridine 15.36
    dibutyl ether 4.15
    2,6-dimethyl-4-heptanol 2.83
    DEF 53.17
    dimethyl isosorbide 80.6
    tetrachloroethylene 4.86
    eugenol 25.88
    triacetin 22.19
    span 80 21.6
    1,4-butanediol 18.49
    1,1-dichloroethane 1.55
    2-methyl-1-pentanol 7.24
    methyl formate 93.5
    2-methyl-1-butanol 6.27
    n-decane 0.18
    butyronitrile 6.99
    3,7-dimethyl-1-octanol 4.03
    1-chlorooctane 0.87
    1-chlorotetradecane 0.5
    n-nonane 0.14
    undecane 0.15
    tert-butylcyclohexane 0.17
    cyclooctane 0.11
    cyclopentanol 12.6
    tetrahydropyran 21.45
    tert-amyl methyl ether 7.2
    2,5,8-trioxanonane 94.96
    1-hexene 0.47
    2-isopropoxyethanol 41.14
    2,2,2-trifluoroethanol 24.8
    methyl butyrate 23.58

    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