1h-imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl--, hydroxide, inner salt

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  • Identifiers

    CAS number
    68630-96-6

    Molecular formula
    C25H48N2O3

    SMILES
    CC(C)CCCCCCCCCCCCCCC1=[N+](CCN1CCC(=O)[O-])CCO

    Safety labels

  • Odor profile

    Fragrance
    Waxy 44.08%
    Odorless 41.26%
    Animal 29.35%
    Woody 28.22%
    Fatty 26.83%
    Oily 25.94%
    Savory 23.14%
    Fishy 22.84%
    Fresh 20.95%
    Sandalwood 20.81%

     

    Flavor
    Bland 35.46%
    Odorless 33.16%
    Mild 31.83%
    Faint 23.91%
    Herbal 21.86%
    Slightly waxy 21.49%
    Delicate 20.79%
    Fatty 20.48%
    Waxy 20.41%
    Bay oil 20.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    7.84 (neutral)

    Molecular weight
    424.7 g/mol

    Flash point

    • 225.81 ˚C est.

  • Synonyms

    • Sodium isostearoamphopropionate
    • EINECS 271-929-9
    • 1H-Imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl-, inner salt
    • 1-Hydroxyethyl-2-isoheptadecylimidazoline-3-propanoic acid, inner salt
    • 1H-Imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl-, hydroxide, inner salt
    • RefChem:438468
    • 1h-imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl--, hydroxide, inner salt
    • 68630-96-6
    • 1-(2-Carboxylethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl-1H-imidazolium inner salt
    • DTXSID6041214
    • SCHEMBL29391921
    • YKMVRPDTLUUGNB-UHFFFAOYSA-N
    • NZ948923N8
    • 1-(2-Carboxylatoethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl-1H-imidazolium
    • 1H-Imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl- -, hydroxide, inner salt
    • NS00004951
    • 3-(3-(2-hydroxyethyl)-2-(15-methylhexadecyl)-4,5-dihydro-1H-imidazol-3-ium-1-yl)propanoate
    • 3-[1-(2-Hydroxyethyl)-2-(15-methylhexadecyl)-4,5-dihydro-1H-imidazol-3-ium-3-yl]propanoate
    • 68630-96-6

  • Applications

    1h-imidazolium, 1-(2-carboxyethyl)-4,5-dihydro-3-(2-hydroxyethyl)-2-isoheptadecyl--, hydroxide, inner salt (CAS 68630-96-6) may be used as a solvent or catalytic medium in organic synthesis; may serve as a component of electrolytes for electrochemical devices; may act as a surfactant or phase-transfer agent in polymerization, coatings, and inks; may function as a lubricant additive or plasticizer in industrial manufacturing; may be used in cleaning formulations or as a solvent for surface treatments; and may serve as a building block for functional materials or polymers/ionic liquids.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15.98
    methanol 29.62
    isopropanol 9.92
    water 0.67
    ethyl acetate 38.07
    n-propanol 17.8
    acetone 34.23
    n-butanol 15.89
    acetonitrile 11.93
    DMF 67.79
    toluene 16.26
    isobutanol 14.82
    1,4-dioxane 36.6
    methyl acetate 34.36
    THF 93.66
    2-butanone 44.12
    n-pentanol 14.29
    sec-butanol 14.76
    n-hexane 1.01
    ethylene glycol 3.99
    NMP 249.31
    cyclohexane 3.05
    DMSO 95.19
    n-butyl acetate 38.52
    n-octanol 11.11
    chloroform 194.79
    n-propyl acetate 47.89
    acetic acid 84.31
    dichloromethane 183.82
    cyclohexanone 121.32
    propylene glycol 8.51
    isopropyl acetate 35.45
    DMAc 207.1
    2-ethoxyethanol 48.05
    isopentanol 17.91
    n-heptane 0.82
    ethyl formate 32.36
    1,2-dichloroethane 93.44
    n-hexanol 10.29
    2-methoxyethanol 49.82
    isobutyl acetate 32.31
    tetrachloromethane 38.83
    n-pentyl acetate 53.8
    transcutol 207.81
    n-heptanol 12.87
    ethylbenzene 10.17
    MIBK 32.05
    2-propoxyethanol 42.49
    tert-butanol 14.25
    MTBE 16.05
    2-butoxyethanol 54.22
    propionic acid 45.03
    o-xylene 17.87
    formic acid 41.28
    diethyl ether 10.73
    m-xylene 14.6
    p-xylene 15.3
    chlorobenzene 34.37
    dimethyl carbonate 21.05
    n-octane 0.55
    formamide 51.21
    cyclopentanone 134.08
    2-pentanone 36.68
    anisole 22.42
    cyclopentyl methyl ether 44.7
    gamma-butyrolactone 170.2
    1-methoxy-2-propanol 42.29
    pyridine 57.18
    3-pentanone 34.17
    furfural 141.34
    n-dodecane 0.42
    diethylene glycol 27.66
    diisopropyl ether 5.68
    tert-amyl alcohol 19.97
    acetylacetone 62.95
    n-hexadecane 0.5
    acetophenone 47.92
    methyl propionate 39.24
    isopentyl acetate 41.15
    trichloroethylene 213.76
    n-nonanol 11.92
    cyclohexanol 28.5
    benzyl alcohol 26.39
    2-ethylhexanol 10.2
    isooctanol 13.5
    dipropyl ether 10.54
    1,2-dichlorobenzene 46.3
    ethyl lactate 31.82
    propylene carbonate 106.72
    n-methylformamide 40.21
    2-pentanol 10.03
    n-pentane 0.84
    1-propoxy-2-propanol 35.7
    1-methoxy-2-propyl acetate 54.02
    2-(2-methoxypropoxy) propanol 54.74
    mesitylene 9.77
    ε-caprolactone 142.31
    p-cymene 8.73
    epichlorohydrin 145.66
    1,1,1-trichloroethane 94.33
    2-aminoethanol 13.34
    morpholine-4-carbaldehyde 128.66
    sulfolane 280.02
    2,2,4-trimethylpentane 1.51
    2-methyltetrahydrofuran 63.88
    n-hexyl acetate 45.69
    isooctane 0.67
    2-(2-butoxyethoxy)ethanol 69.33
    sec-butyl acetate 36.39
    tert-butyl acetate 43.99
    decalin 2.27
    glycerin 20.7
    diglyme 145.77
    acrylic acid 43.07
    isopropyl myristate 12.61
    n-butyric acid 68.76
    acetyl acetate 41.33
    di(2-ethylhexyl) phthalate 25.07
    ethyl propionate 35.97
    nitromethane 110.66
    1,2-diethoxyethane 39.34
    benzonitrile 27.63
    trioctyl phosphate 14.38
    1-bromopropane 30.62
    gamma-valerolactone 209.35
    n-decanol 7.14
    triethyl phosphate 30.05
    4-methyl-2-pentanol 9.02
    propionitrile 13.2
    vinylene carbonate 88.91
    1,1,2-trichlorotrifluoroethane 199.37
    DMS 41.15
    cumene 8.62
    2-octanol 9.0
    2-hexanone 34.65
    octyl acetate 18.75
    limonene 11.58
    1,2-dimethoxyethane 62.75
    ethyl orthosilicate 27.78
    tributyl phosphate 20.44
    diacetone alcohol 56.55
    N,N-dimethylaniline 20.17
    acrylonitrile 19.09
    aniline 26.63
    1,3-propanediol 20.47
    bromobenzene 35.88
    dibromomethane 96.26
    1,1,2,2-tetrachloroethane 193.62
    2-methyl-cyclohexyl acetate 40.69
    tetrabutyl urea 28.28
    diisobutyl methanol 6.54
    2-phenylethanol 23.85
    styrene 11.12
    dioctyl adipate 31.15
    dimethyl sulfate 72.3
    ethyl butyrate 37.5
    methyl lactate 32.85
    butyl lactate 53.22
    diethyl carbonate 27.47
    propanediol butyl ether 45.73
    triethyl orthoformate 34.82
    p-tert-butyltoluene 7.73
    methyl 4-tert-butylbenzoate 59.07
    morpholine 61.74
    tert-butylamine 7.56
    n-dodecanol 4.48
    dimethoxymethane 34.98
    ethylene carbonate 73.77
    cyrene 73.12
    2-ethoxyethyl acetate 82.97
    2-ethylhexyl acetate 34.6
    1,2,4-trichlorobenzene 67.36
    4-methylpyridine 48.36
    dibutyl ether 12.27
    2,6-dimethyl-4-heptanol 6.54
    DEF 63.02
    dimethyl isosorbide 102.9
    tetrachloroethylene 137.99
    eugenol 56.52
    triacetin 86.26
    span 80 43.58
    1,4-butanediol 10.37
    1,1-dichloroethane 65.96
    2-methyl-1-pentanol 18.11
    methyl formate 31.31
    2-methyl-1-butanol 19.62
    n-decane 0.92
    butyronitrile 14.36
    3,7-dimethyl-1-octanol 12.01
    1-chlorooctane 7.12
    1-chlorotetradecane 1.99
    n-nonane 0.8
    undecane 0.59
    tert-butylcyclohexane 1.57
    cyclooctane 1.08
    cyclopentanol 31.66
    tetrahydropyran 42.23
    tert-amyl methyl ether 20.2
    2,5,8-trioxanonane 85.96
    1-hexene 4.59
    2-isopropoxyethanol 37.33
    2,2,2-trifluoroethanol 65.01
    methyl butyrate 55.81

    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