1-Octadecanaminium, N,N,N-trimethyl-, salt with 1.2-benzisothiazol-3 (2H)-one 1,1-dioxide (1:1)

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  • Identifiers

    CAS number
    2870-63-5

    Molecular formula
    C28H50N2O3S

    SMILES
    CCCCCCCCCCCCCCCCCC[N+](C)(C)C.C1=CC=C2C(=C1)C(=NS2(=O)=O)[O-]

    Safety labels

  • Odor profile

    Fragrance
    Waxy 78.9%
    Fatty 40.93%
    Oily 34.88%
    Odorless 22.28%
    Fishy 20.05%
    Sweet 18.01%
    Meaty 17.75%
    Clean 16.56%
    Burnt 16.42%
    Savory 16.18%

     

    Flavor
    Waxy 35.31%
    Alkane 34.88%
    Bland 29.39%
    Mild 26.32%
    Delicate 22.74%
    Slightly waxy 21.6%
    Diterpene 20.06%
    Low 19.74%
    Oriental 19.66%
    Bay oil 19.62%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    8.44 (weak base)

    Molecular weight
    494.8 g/mol

    Flash point

    • 97.51 ˚C est.

  • Synonyms

    • DTXSID301021325
    • 1-Octadecanaminium, N,N,N-trimethyl-, salt with 1.2-benzisothiazol-3 (2H)-one 1,1-dioxide (1:1)
    • 2870-63-5
    • 2870-63-5

  • Applications

    For 1-Octadecanaminium, N,N,N-trimethyl-, salt with 1.2-benzisothiazol-3 (2H)-one 1,1-dioxide (1:1) (CAS 2870-63-5), the compound is typically used as a cationic surfactant with antimicrobial properties in water-based formulations. Practical applications include cosmetics/personal care products (as a surfactant and preservative component); household cleaning products (as a surface-active biocide); coatings and inks (as an additive to improve formulation stability and inhibit microbial growth); polymers/plastics and textile finishes (as an antimicrobial additive for polymers and fabrics); industrial process fluids (such as metalworking fluids and aqueous cleaners) where it serves as a biocide/surfactant to control microbial proliferation.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 160.99
    methanol 75.36
    isopropanol 245.77
    water 0.05
    ethyl acetate 1254.26
    n-propanol 317.9
    acetone 574.11
    n-butanol 485.15
    acetonitrile 147.79
    DMF 397.21
    toluene 728.92
    isobutanol 393.04
    1,4-dioxane 1298.36
    methyl acetate 600.99
    THF 2431.08
    2-butanone 835.19
    n-pentanol 330.23
    sec-butanol 449.89
    n-hexane 820.68
    ethylene glycol 10.62
    NMP 989.98
    cyclohexane 3168.06
    DMSO 508.0
    n-butyl acetate 1929.22
    n-octanol 438.43
    chloroform 2726.44
    n-propyl acetate 1340.77
    acetic acid 229.18
    dichloromethane 2160.55
    cyclohexanone 2456.79
    propylene glycol 40.14
    isopropyl acetate 1365.1
    DMAc 811.75
    2-ethoxyethanol 412.77
    isopentanol 623.12
    n-heptane 1718.4
    ethyl formate 412.79
    1,2-dichloroethane 1512.36
    n-hexanol 547.28
    2-methoxyethanol 370.58
    isobutyl acetate 1118.13
    tetrachloromethane 1176.34
    n-pentyl acetate 1618.65
    transcutol 1978.7
    n-heptanol 490.59
    ethylbenzene 472.7
    MIBK 1095.77
    2-propoxyethanol 680.77
    tert-butanol 614.87
    MTBE 1458.57
    2-butoxyethanol 744.72
    propionic acid 328.33
    o-xylene 632.2
    formic acid 25.33
    diethyl ether 1509.61
    m-xylene 572.08
    p-xylene 705.35
    chlorobenzene 734.19
    dimethyl carbonate 219.68
    n-octane 422.64
    formamide 40.16
    cyclopentanone 1713.48
    2-pentanone 1225.58
    anisole 572.85
    cyclopentyl methyl ether 2454.74
    gamma-butyrolactone 1419.72
    1-methoxy-2-propanol 496.34
    pyridine 817.92
    3-pentanone 1169.0
    furfural 768.47
    n-dodecane 137.25
    diethylene glycol 173.31
    diisopropyl ether 1040.92
    tert-amyl alcohol 781.24
    acetylacetone 990.62
    n-hexadecane 167.61
    acetophenone 625.27
    methyl propionate 785.96
    isopentyl acetate 1821.98
    trichloroethylene 2158.73
    n-nonanol 469.95
    cyclohexanol 1290.79
    benzyl alcohol 296.5
    2-ethylhexanol 934.59
    isooctanol 606.8
    dipropyl ether 2738.99
    1,2-dichlorobenzene 801.44
    ethyl lactate 378.75
    propylene carbonate 1028.83
    n-methylformamide 135.27
    2-pentanol 593.72
    n-pentane 685.58
    1-propoxy-2-propanol 1101.35
    1-methoxy-2-propyl acetate 1250.93
    2-(2-methoxypropoxy) propanol 506.56
    mesitylene 535.4
    ε-caprolactone 1929.44
    p-cymene 651.15
    epichlorohydrin 1504.41
    1,1,1-trichloroethane 2423.62
    2-aminoethanol 49.44
    morpholine-4-carbaldehyde 928.04
    sulfolane 1836.82
    2,2,4-trimethylpentane 455.87
    2-methyltetrahydrofuran 2426.45
    n-hexyl acetate 1352.86
    isooctane 302.61
    2-(2-butoxyethoxy)ethanol 749.7
    sec-butyl acetate 1309.65
    tert-butyl acetate 1797.75
    decalin 668.33
    glycerin 59.71
    diglyme 2038.06
    acrylic acid 170.63
    isopropyl myristate 644.99
    n-butyric acid 904.29
    acetyl acetate 750.32
    di(2-ethylhexyl) phthalate 289.62
    ethyl propionate 1193.28
    nitromethane 361.52
    1,2-diethoxyethane 1748.9
    benzonitrile 395.3
    trioctyl phosphate 306.33
    1-bromopropane 1598.28
    gamma-valerolactone 1681.13
    n-decanol 317.69
    triethyl phosphate 792.25
    4-methyl-2-pentanol 499.78
    propionitrile 321.93
    vinylene carbonate 667.99
    1,1,2-trichlorotrifluoroethane 1028.94
    DMS 596.23
    cumene 408.51
    2-octanol 455.02
    2-hexanone 1054.21
    octyl acetate 634.29
    limonene 1426.63
    1,2-dimethoxyethane 1289.02
    ethyl orthosilicate 972.19
    tributyl phosphate 408.18
    diacetone alcohol 1020.65
    N,N-dimethylaniline 500.63
    acrylonitrile 209.07
    aniline 472.77
    1,3-propanediol 143.76
    bromobenzene 965.65
    dibromomethane 1797.66
    1,1,2,2-tetrachloroethane 2587.64
    2-methyl-cyclohexyl acetate 1228.39
    tetrabutyl urea 551.0
    diisobutyl methanol 850.45
    2-phenylethanol 355.55
    styrene 453.54
    dioctyl adipate 694.79
    dimethyl sulfate 406.94
    ethyl butyrate 1955.88
    methyl lactate 234.3
    butyl lactate 777.83
    diethyl carbonate 948.82
    propanediol butyl ether 363.95
    triethyl orthoformate 1780.44
    p-tert-butyltoluene 660.23
    methyl 4-tert-butylbenzoate 808.46
    morpholine 1395.9
    tert-butylamine 654.44
    n-dodecanol 245.21
    dimethoxymethane 588.64
    ethylene carbonate 818.92
    cyrene 443.75
    2-ethoxyethyl acetate 1266.55
    2-ethylhexyl acetate 1759.52
    1,2,4-trichlorobenzene 921.82
    4-methylpyridine 885.13
    dibutyl ether 1802.45
    2,6-dimethyl-4-heptanol 850.45
    DEF 1276.77
    dimethyl isosorbide 1063.5
    tetrachloroethylene 1768.96
    eugenol 449.77
    triacetin 1088.93
    span 80 579.33
    1,4-butanediol 62.11
    1,1-dichloroethane 1603.78
    2-methyl-1-pentanol 464.09
    methyl formate 124.35
    2-methyl-1-butanol 581.4
    n-decane 348.2
    butyronitrile 527.68
    3,7-dimethyl-1-octanol 618.74
    1-chlorooctane 828.36
    1-chlorotetradecane 274.02
    n-nonane 395.21
    undecane 201.84
    tert-butylcyclohexane 547.34
    cyclooctane 1024.09
    cyclopentanol 893.02
    tetrahydropyran 2929.58
    tert-amyl methyl ether 1478.56
    2,5,8-trioxanonane 918.98
    1-hexene 964.11
    2-isopropoxyethanol 496.13
    2,2,2-trifluoroethanol 126.7
    methyl butyrate 1502.35

    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