Calcium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;hydrate

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  • Identifiers

    CAS number
    6381-91-5

    Molecular formula
    C14H10CaN2O7S2

    SMILES
    C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O.O.[Ca+2]

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 84.76%
    Burnt 23.86%
    Bitter 18.9%
    Nutty 15.0%
    Cooked 14.72%
    Pungent 13.68%
    Sharp 13.01%
    Aromatic 12.77%
    Clean 11.83%
    Savory 11.66%

     

    Flavor
    Bitter 81.59%
    Odorless 24.95%
    Nitrile 20.91%
    Urine 18.98%
    Very strong 18.89%
    Taco 18.76%
    Lovage 18.71%
    Roasted peanuts 18.66%
    Bread crust 18.57%
    Indole 18.56%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    5.3 (weak acid)

    Molecular weight
    422.5 g/mol

    Flash point

    • 213.78 ˚C est.

  • Synonyms

    • Saccharin calcium
    • 6381-91-5
    • Calcium saccharin
    • calcium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;hydrate
    • calcium,1,1-dioxo-1,2-benzothiazol-3-olate

  • Applications

    Calcium;1,1-dioxo-1,2-benzothiazol-2-id-3-one;hydrate (CAS 6381-91-5) is typically used as an organic synthesis intermediate and as a functional additive in polymers and coatings. In practice, it may serve as a stabilizer or antioxidant in polymer formulations, helping to improve thermal and color stability. It can act as a chelating or complexing agent for metal ions during processing, and may be employed as a processing aid or crosslinking component in coatings and inks. In some cases, it is evaluated as a precursor for benzothiazolone-based dyes or pigment formulations, or as a reagent in organic synthesis routes leading to functional heterocycles. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 75.81
    methanol 133.79
    isopropanol 51.26
    water 2.11
    ethyl acetate 84.58
    n-propanol 46.61
    acetone 209.13
    n-butanol 50.02
    acetonitrile 129.66
    DMF 903.2
    toluene 8.88
    isobutanol 26.22
    1,4-dioxane 145.18
    methyl acetate 115.14
    THF 272.51
    2-butanone 130.22
    n-pentanol 33.63
    sec-butanol 44.93
    n-hexane 0.76
    ethylene glycol 82.37
    NMP 351.52
    cyclohexane 1.22
    DMSO 547.28
    n-butyl acetate 52.38
    n-octanol 65.43
    chloroform 33.75
    n-propyl acetate 49.14
    acetic acid 39.6
    dichloromethane 35.43
    cyclohexanone 120.36
    propylene glycol 57.03
    isopropyl acetate 54.81
    DMAc 412.5
    2-ethoxyethanol 163.09
    isopentanol 36.57
    n-heptane 1.82
    ethyl formate 99.3
    1,2-dichloroethane 58.97
    n-hexanol 42.75
    2-methoxyethanol 486.68
    isobutyl acetate 19.59
    tetrachloromethane 4.97
    n-pentyl acetate 55.85
    transcutol 635.47
    n-heptanol 35.36
    ethylbenzene 8.01
    MIBK 63.41
    2-propoxyethanol 178.32
    tert-butanol 53.23
    MTBE 27.35
    2-butoxyethanol 101.16
    propionic acid 39.95
    o-xylene 9.78
    formic acid 71.21
    diethyl ether 48.41
    m-xylene 9.95
    p-xylene 9.44
    chlorobenzene 24.84
    dimethyl carbonate 98.31
    n-octane 1.68
    formamide 245.3
    cyclopentanone 192.44
    2-pentanone 119.01
    anisole 51.84
    cyclopentyl methyl ether 63.2
    gamma-butyrolactone 204.52
    1-methoxy-2-propanol 297.02
    pyridine 77.33
    3-pentanone 75.75
    furfural 224.31
    n-dodecane 3.2
    diethylene glycol 237.5
    diisopropyl ether 12.87
    tert-amyl alcohol 42.43
    acetylacetone 181.92
    n-hexadecane 3.75
    acetophenone 64.97
    methyl propionate 110.4
    isopentyl acetate 37.37
    trichloroethylene 78.49
    n-nonanol 58.92
    cyclohexanol 35.44
    benzyl alcohol 44.61
    2-ethylhexanol 23.17
    isooctanol 23.37
    dipropyl ether 26.72
    1,2-dichlorobenzene 33.47
    ethyl lactate 67.34
    propylene carbonate 86.96
    n-methylformamide 358.17
    2-pentanol 37.81
    n-pentane 1.06
    1-propoxy-2-propanol 105.63
    1-methoxy-2-propyl acetate 93.95
    2-(2-methoxypropoxy) propanol 132.87
    mesitylene 8.03
    ε-caprolactone 94.66
    p-cymene 11.16
    epichlorohydrin 211.08
    1,1,1-trichloroethane 25.94
    2-aminoethanol 81.45
    morpholine-4-carbaldehyde 388.94
    sulfolane 244.83
    2,2,4-trimethylpentane 0.73
    2-methyltetrahydrofuran 86.2
    n-hexyl acetate 93.25
    isooctane 0.73
    2-(2-butoxyethoxy)ethanol 222.71
    sec-butyl acetate 29.11
    tert-butyl acetate 56.53
    decalin 1.35
    glycerin 146.76
    diglyme 302.93
    acrylic acid 44.78
    isopropyl myristate 43.15
    n-butyric acid 53.12
    acetyl acetate 55.71
    di(2-ethylhexyl) phthalate 34.33
    ethyl propionate 54.48
    nitromethane 301.83
    1,2-diethoxyethane 111.85
    benzonitrile 66.92
    trioctyl phosphate 33.75
    1-bromopropane 18.47
    gamma-valerolactone 270.77
    n-decanol 46.06
    triethyl phosphate 26.73
    4-methyl-2-pentanol 21.62
    propionitrile 79.26
    vinylene carbonate 81.79
    1,1,2-trichlorotrifluoroethane 150.0
    DMS 80.29
    cumene 6.8
    2-octanol 37.22
    2-hexanone 64.83
    octyl acetate 58.23
    limonene 14.12
    1,2-dimethoxyethane 244.67
    ethyl orthosilicate 21.32
    tributyl phosphate 38.36
    diacetone alcohol 121.76
    N,N-dimethylaniline 36.73
    acrylonitrile 148.24
    aniline 30.93
    1,3-propanediol 133.39
    bromobenzene 18.48
    dibromomethane 20.76
    1,1,2,2-tetrachloroethane 76.81
    2-methyl-cyclohexyl acetate 30.36
    tetrabutyl urea 68.2
    diisobutyl methanol 16.96
    2-phenylethanol 57.75
    styrene 10.01
    dioctyl adipate 50.05
    dimethyl sulfate 155.71
    ethyl butyrate 42.13
    methyl lactate 159.05
    butyl lactate 70.4
    diethyl carbonate 29.77
    propanediol butyl ether 160.52
    triethyl orthoformate 29.34
    p-tert-butyltoluene 10.57
    methyl 4-tert-butylbenzoate 66.75
    morpholine 179.01
    tert-butylamine 19.96
    n-dodecanol 34.83
    dimethoxymethane 372.41
    ethylene carbonate 66.11
    cyrene 91.71
    2-ethoxyethyl acetate 93.49
    2-ethylhexyl acetate 28.16
    1,2,4-trichlorobenzene 35.59
    4-methylpyridine 76.13
    dibutyl ether 43.39
    2,6-dimethyl-4-heptanol 16.96
    DEF 190.61
    dimethyl isosorbide 166.77
    tetrachloroethylene 42.55
    eugenol 105.58
    triacetin 84.22
    span 80 86.82
    1,4-butanediol 50.85
    1,1-dichloroethane 31.82
    2-methyl-1-pentanol 23.22
    methyl formate 256.24
    2-methyl-1-butanol 30.48
    n-decane 4.43
    butyronitrile 76.72
    3,7-dimethyl-1-octanol 39.61
    1-chlorooctane 22.84
    1-chlorotetradecane 11.53
    n-nonane 3.48
    undecane 3.77
    tert-butylcyclohexane 1.03
    cyclooctane 0.79
    cyclopentanol 50.84
    tetrahydropyran 57.51
    tert-amyl methyl ether 30.14
    2,5,8-trioxanonane 239.95
    1-hexene 4.55
    2-isopropoxyethanol 83.14
    2,2,2-trifluoroethanol 40.69
    methyl butyrate 70.69

    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