9-Octadecenoic acid, 18-sulfo-, (9Z)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1)

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  • Identifiers

    CAS number
    68698-78-2

    Molecular formula
    C24H49NO8S

    SMILES
    C(CCCCS(=O)(=O)O)CCC/C=C\CCCCCCCC(=O)O.C(CO)N(CCO)CCO

    Safety labels

  • Odor profile

    Fragrance
    Fatty 48.9%
    Odorless 44.48%
    Waxy 34.89%
    Savory 27.14%
    Meaty 25.4%
    Oily 24.37%
    Milky 19.43%
    Dairy 17.84%
    Citrus 17.75%
    Fishy 15.96%

     

    Flavor
    Fatty 32.35%
    Waxy 28.54%
    Odorless 27.8%
    Mild 26.82%
    Faint 26.12%
    Bland 26.04%
    Slightly waxy 21.56%
    Bay oil 20.88%
    Oily 19.82%
    Cultured dairy 19.76%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.32 (neutral)

    Molecular weight
    511.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    532°C

    Flash point

    • 255.53 ˚C est.

  • Synonyms

    • 18-Sulfooleic acid, triethanolamine salt
    • EINECS 272-094-3
    • 68698-78-2
    • DTXSID90887488
    • RefChem:108144
    • DTXCID101026781
    • SCHEMBL29361984
    • 18-Sulphooleic acid, compound with 2,2',2''-nitrilotriethanol (1:1)
    • (9Z)-18-Sulfooctadec-9-enoic acid--2,2',2''-nitrilotri(ethan-1-ol) (1/1)
    • 68698-78-2

  • Applications

    Chemical name: 9-Octadecenoic acid, 18-sulfo-, (9Z)-, compd. with 2,2',2''-nitrilotris(ethanol) (1:1) (CAS 68698-78-2) is used primarily as an anionic surfactant and emulsifier in a range of formulations; real-world applications include cosmetics/personal care (surfactant/emulsifier in cleansers and shampoos), household cleaning products, and industrial detergents; it also functions as a dispersant or surfactant in coatings and inks and can serve as a processing aid or stabilizer in polymer and latex formulations; and as an agricultural adjuvant to improve formulation performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.52
    methanol 4.58
    isopropanol 1.5
    water 0.02
    ethyl acetate 1.21
    n-propanol 1.76
    acetone 4.41
    n-butanol 1.72
    acetonitrile 0.61
    DMF 27.24
    toluene 1.21
    isobutanol 1.27
    1,4-dioxane 5.16
    methyl acetate 1.39
    THF 28.29
    2-butanone 3.34
    n-pentanol 2.16
    sec-butanol 1.56
    n-hexane 0.17
    ethylene glycol 0.62
    NMP 59.05
    cyclohexane 0.45
    DMSO 42.62
    n-butyl acetate 3.11
    n-octanol 3.33
    chloroform 4.1
    n-propyl acetate 2.86
    acetic acid 4.02
    dichloromethane 3.82
    cyclohexanone 15.11
    propylene glycol 1.84
    isopropyl acetate 2.19
    DMAc 49.22
    2-ethoxyethanol 9.11
    isopentanol 2.15
    n-heptane 0.23
    ethyl formate 1.71
    1,2-dichloroethane 3.18
    n-hexanol 2.22
    2-methoxyethanol 11.11
    isobutyl acetate 2.33
    tetrachloromethane 0.59
    n-pentyl acetate 5.51
    transcutol 57.22
    n-heptanol 2.82
    ethylbenzene 1.36
    MIBK 4.48
    2-propoxyethanol 10.24
    tert-butanol 2.96
    MTBE 1.94
    2-butoxyethanol 10.14
    propionic acid 2.19
    o-xylene 1.95
    formic acid 2.56
    diethyl ether 0.95
    m-xylene 1.55
    p-xylene 1.66
    chlorobenzene 1.56
    dimethyl carbonate 1.82
    n-octane 0.18
    formamide 4.83
    cyclopentanone 21.88
    2-pentanone 3.74
    anisole 4.01
    cyclopentyl methyl ether 7.46
    gamma-butyrolactone 16.44
    1-methoxy-2-propanol 12.06
    pyridine 5.01
    3-pentanone 2.82
    furfural 16.7
    n-dodecane 0.17
    diethylene glycol 7.4
    diisopropyl ether 0.7
    tert-amyl alcohol 3.12
    acetylacetone 9.11
    n-hexadecane 0.19
    acetophenone 7.6
    methyl propionate 2.03
    isopentyl acetate 4.14
    trichloroethylene 7.01
    n-nonanol 3.6
    cyclohexanol 3.25
    benzyl alcohol 4.09
    2-ethylhexanol 2.12
    isooctanol 2.66
    dipropyl ether 2.04
    1,2-dichlorobenzene 2.6
    ethyl lactate 4.31
    propylene carbonate 7.5
    n-methylformamide 4.99
    2-pentanol 1.19
    n-pentane 0.11
    1-propoxy-2-propanol 9.16
    1-methoxy-2-propyl acetate 7.74
    2-(2-methoxypropoxy) propanol 17.09
    mesitylene 1.38
    ε-caprolactone 12.19
    p-cymene 1.65
    epichlorohydrin 13.18
    1,1,1-trichloroethane 2.15
    2-aminoethanol 2.03
    morpholine-4-carbaldehyde 32.26
    sulfolane 55.29
    2,2,4-trimethylpentane 0.22
    2-methyltetrahydrofuran 8.72
    n-hexyl acetate 7.32
    isooctane 0.15
    2-(2-butoxyethoxy)ethanol 21.17
    sec-butyl acetate 2.48
    tert-butyl acetate 5.51
    decalin 0.48
    glycerin 4.84
    diglyme 33.21
    acrylic acid 2.27
    isopropyl myristate 3.29
    n-butyric acid 3.54
    acetyl acetate 1.85
    di(2-ethylhexyl) phthalate 5.21
    ethyl propionate 2.24
    nitromethane 6.88
    1,2-diethoxyethane 6.85
    benzonitrile 2.92
    trioctyl phosphate 3.1
    1-bromopropane 1.24
    gamma-valerolactone 34.61
    n-decanol 2.41
    triethyl phosphate 3.62
    4-methyl-2-pentanol 1.49
    propionitrile 0.75
    vinylene carbonate 5.36
    1,1,2-trichlorotrifluoroethane 16.7
    DMS 4.44
    cumene 1.44
    2-octanol 2.0
    2-hexanone 4.64
    octyl acetate 4.18
    limonene 2.63
    1,2-dimethoxyethane 15.08
    ethyl orthosilicate 3.71
    tributyl phosphate 3.74
    diacetone alcohol 13.56
    N,N-dimethylaniline 5.92
    acrylonitrile 1.19
    aniline 2.16
    1,3-propanediol 3.25
    bromobenzene 1.49
    dibromomethane 2.37
    1,1,2,2-tetrachloroethane 8.58
    2-methyl-cyclohexyl acetate 7.0
    tetrabutyl urea 8.73
    diisobutyl methanol 1.87
    2-phenylethanol 4.4
    styrene 1.4
    dioctyl adipate 7.23
    dimethyl sulfate 7.49
    ethyl butyrate 3.42
    methyl lactate 5.12
    butyl lactate 8.47
    diethyl carbonate 2.28
    propanediol butyl ether 13.64
    triethyl orthoformate 4.34
    p-tert-butyltoluene 1.67
    methyl 4-tert-butylbenzoate 14.77
    morpholine 9.42
    tert-butylamine 1.45
    n-dodecanol 1.64
    dimethoxymethane 8.89
    ethylene carbonate 3.79
    cyrene 21.99
    2-ethoxyethyl acetate 7.81
    2-ethylhexyl acetate 3.36
    1,2,4-trichlorobenzene 3.64
    4-methylpyridine 4.79
    dibutyl ether 2.96
    2,6-dimethyl-4-heptanol 1.87
    DEF 7.84
    dimethyl isosorbide 34.3
    tetrachloroethylene 4.95
    eugenol 13.75
    triacetin 12.5
    span 80 13.83
    1,4-butanediol 1.7
    1,1-dichloroethane 1.48
    2-methyl-1-pentanol 2.61
    methyl formate 2.98
    2-methyl-1-butanol 1.82
    n-decane 0.34
    butyronitrile 1.14
    3,7-dimethyl-1-octanol 3.2
    1-chlorooctane 1.6
    1-chlorotetradecane 0.66
    n-nonane 0.28
    undecane 0.23
    tert-butylcyclohexane 0.36
    cyclooctane 0.2
    cyclopentanol 4.43
    tetrahydropyran 4.89
    tert-amyl methyl ether 2.56
    2,5,8-trioxanonane 29.45
    1-hexene 0.65
    2-isopropoxyethanol 6.31
    2,2,2-trifluoroethanol 1.99
    methyl butyrate 4.07

    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