Benzenesulfonic acid, dimethyl-, calcium salt (2:1)

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  • Identifiers

    CAS number
    28088-63-3

    Molecular formula
    C16H18CaO6S2

    SMILES
    CC1=C(C(=CC=C1)S(=O)(=O)[O-])C.CC1=C(C(=CC=C1)S(=O)(=O)[O-])C.[Ca+2]

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.54%
    Bitter 20.79%
    Roasted 19.41%
    Cooked 18.77%
    Savory 18.0%
    Burnt 17.15%
    Sulfurous 14.22%
    Pungent 14.14%
    Phenolic 14.13%
    Fatty 13.97%

     

    Flavor
    Bitter 65.69%
    Odorless 25.47%
    Nitrile 21.73%
    Taco 20.23%
    Bread crust 20.05%
    Very strong 19.97%
    Roasted peanuts 19.8%
    Indole 19.74%
    Urine 19.55%
    Oriental 19.09%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    4.77 (weak acid)

    Molecular weight
    410.5 g/mol

    Flash point

    • 131.03 ˚C est.

  • Synonyms

    • 28088-63-3
    • Benzenesulfonic acid, dimethyl-, calcium salt (2:1)
    • DTXSID50890812
    • RefChem:118038
    • DTXCID601030060
    • calcium;2,3-dimethylbenzenesulfonate
    • SCHEMBL1024108
    • JNIZKBDDCOPXDZ-UHFFFAOYSA-L
    • Calcium bis(2,3-dimethylbenzene-1-sulfonate)
    • 28088-63-3

  • Applications

    Benzenesulfonic acid, dimethyl-, calcium salt (2:1) (CAS 28088-63-3) is commonly used as an anionic surfactant and dispersant in cleaning formulations and industrial detergents, aiding wetting, emulsification, and soil dispersion. It also functions as a processing aid and pigment/colourant dispersant in coatings, inks, and plastics to improve pigment stability and prevent agglomeration. As an intermediate, it is used in the synthesis of sulfonated aromatic compounds, dyes, and specialty polymers. In some formulations, it acts as a chelating/complexing agent to modulate metal ion activity and enhance formulation stability. It may also be evaluated as a component in cosmetics/personal care formulations as a surfactant or rheology modifier, subject to formulation limits and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 82.27
    methanol 99.4
    isopropanol 51.52
    water 0.8
    ethyl acetate 120.45
    n-propanol 54.05
    acetone 203.96
    n-butanol 51.13
    acetonitrile 120.3
    DMF 583.98
    toluene 53.43
    isobutanol 27.32
    1,4-dioxane 237.28
    methyl acetate 133.34
    THF 396.68
    2-butanone 155.74
    n-pentanol 31.78
    sec-butanol 43.58
    n-hexane 1.87
    ethylene glycol 39.08
    NMP 242.38
    cyclohexane 6.05
    DMSO 346.48
    n-butyl acetate 59.89
    n-octanol 35.04
    chloroform 108.92
    n-propyl acetate 43.37
    acetic acid 41.05
    dichloromethane 103.61
    cyclohexanone 156.42
    propylene glycol 32.91
    isopropyl acetate 62.18
    DMAc 231.55
    2-ethoxyethanol 98.74
    isopentanol 35.25
    n-heptane 3.35
    ethyl formate 76.44
    1,2-dichloroethane 118.01
    n-hexanol 56.66
    2-methoxyethanol 254.91
    isobutyl acetate 18.34
    tetrachloromethane 16.03
    n-pentyl acetate 48.92
    transcutol 233.23
    n-heptanol 33.73
    ethylbenzene 24.26
    MIBK 65.66
    2-propoxyethanol 154.02
    tert-butanol 70.02
    MTBE 50.34
    2-butoxyethanol 79.29
    propionic acid 40.49
    o-xylene 33.77
    formic acid 41.64
    diethyl ether 86.49
    m-xylene 36.74
    p-xylene 22.66
    chlorobenzene 74.26
    dimethyl carbonate 75.76
    n-octane 2.5
    formamide 136.13
    cyclopentanone 255.4
    2-pentanone 130.7
    anisole 90.17
    cyclopentyl methyl ether 94.44
    gamma-butyrolactone 239.37
    1-methoxy-2-propanol 171.69
    pyridine 163.17
    3-pentanone 97.81
    furfural 222.77
    n-dodecane 2.63
    diethylene glycol 144.22
    diisopropyl ether 19.45
    tert-amyl alcohol 49.74
    acetylacetone 176.58
    n-hexadecane 3.13
    acetophenone 67.16
    methyl propionate 116.74
    isopentyl acetate 45.16
    trichloroethylene 201.83
    n-nonanol 33.66
    cyclohexanol 43.73
    benzyl alcohol 55.33
    2-ethylhexanol 29.48
    isooctanol 22.23
    dipropyl ether 31.64
    1,2-dichlorobenzene 66.52
    ethyl lactate 36.12
    propylene carbonate 90.6
    n-methylformamide 207.95
    2-pentanol 35.22
    n-pentane 3.18
    1-propoxy-2-propanol 89.97
    1-methoxy-2-propyl acetate 93.02
    2-(2-methoxypropoxy) propanol 77.34
    mesitylene 24.73
    ε-caprolactone 110.04
    p-cymene 17.81
    epichlorohydrin 296.35
    1,1,1-trichloroethane 74.49
    2-aminoethanol 56.39
    morpholine-4-carbaldehyde 272.27
    sulfolane 264.5
    2,2,4-trimethylpentane 1.93
    2-methyltetrahydrofuran 135.89
    n-hexyl acetate 69.64
    isooctane 1.95
    2-(2-butoxyethoxy)ethanol 109.69
    sec-butyl acetate 29.37
    tert-butyl acetate 80.19
    decalin 3.38
    glycerin 66.34
    diglyme 189.28
    acrylic acid 43.51
    isopropyl myristate 30.87
    n-butyric acid 58.77
    acetyl acetate 69.51
    di(2-ethylhexyl) phthalate 28.95
    ethyl propionate 53.08
    nitromethane 215.93
    1,2-diethoxyethane 79.03
    benzonitrile 75.44
    trioctyl phosphate 23.91
    1-bromopropane 48.19
    gamma-valerolactone 297.07
    n-decanol 26.34
    triethyl phosphate 27.79
    4-methyl-2-pentanol 20.37
    propionitrile 80.01
    vinylene carbonate 91.73
    1,1,2-trichlorotrifluoroethane 123.66
    DMS 70.44
    cumene 14.3
    2-octanol 26.38
    2-hexanone 57.3
    octyl acetate 39.65
    limonene 23.9
    1,2-dimethoxyethane 191.88
    ethyl orthosilicate 24.27
    tributyl phosphate 27.02
    diacetone alcohol 122.74
    N,N-dimethylaniline 48.41
    acrylonitrile 131.5
    aniline 73.56
    1,3-propanediol 89.81
    bromobenzene 70.03
    dibromomethane 71.64
    1,1,2,2-tetrachloroethane 139.47
    2-methyl-cyclohexyl acetate 37.59
    tetrabutyl urea 43.83
    diisobutyl methanol 18.91
    2-phenylethanol 77.57
    styrene 32.42
    dioctyl adipate 39.36
    dimethyl sulfate 119.77
    ethyl butyrate 43.7
    methyl lactate 74.04
    butyl lactate 42.79
    diethyl carbonate 32.14
    propanediol butyl ether 65.06
    triethyl orthoformate 31.15
    p-tert-butyltoluene 19.73
    methyl 4-tert-butylbenzoate 72.52
    morpholine 235.56
    tert-butylamine 33.77
    n-dodecanol 19.67
    dimethoxymethane 281.72
    ethylene carbonate 70.99
    cyrene 75.86
    2-ethoxyethyl acetate 77.11
    2-ethylhexyl acetate 35.52
    1,2,4-trichlorobenzene 72.65
    4-methylpyridine 128.79
    dibutyl ether 29.96
    2,6-dimethyl-4-heptanol 18.91
    DEF 135.56
    dimethyl isosorbide 149.06
    tetrachloroethylene 85.03
    eugenol 84.6
    triacetin 56.96
    span 80 61.29
    1,4-butanediol 27.51
    1,1-dichloroethane 75.92
    2-methyl-1-pentanol 24.44
    methyl formate 168.72
    2-methyl-1-butanol 30.26
    n-decane 4.09
    butyronitrile 68.93
    3,7-dimethyl-1-octanol 28.65
    1-chlorooctane 20.83
    1-chlorotetradecane 9.81
    n-nonane 3.43
    undecane 3.23
    tert-butylcyclohexane 2.86
    cyclooctane 2.55
    cyclopentanol 57.43
    tetrahydropyran 134.02
    tert-amyl methyl ether 46.3
    2,5,8-trioxanonane 154.04
    1-hexene 11.16
    2-isopropoxyethanol 54.11
    2,2,2-trifluoroethanol 31.17
    methyl butyrate 58.73

    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