Bis-isopropylacetomethyl benzathine

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  • Identifiers

    CAS number
    158069-88-6

    Molecular formula
    C26H36N2O4

    SMILES
    CC(C)OC(=O)CN(CCN(CC1=CC=CC=C1)CC(=O)OC(C)C)CC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Fruity 34.47%
    Sweet 34.31%
    Odorless 29.69%
    Floral 29.68%
    Oily 21.17%
    Honey 20.83%
    Rose 20.75%
    Cocoa 20.67%
    Balsamic 20.36%
    Grape 19.96%

     

    Flavor
    Bitter 48.48%
    Mild 32.11%
    Odorless 31.46%
    Fruity 29.37%
    Bland 25.29%
    Heather 19.53%
    Sweet-like 19.21%
    Broom 18.99%
    Nitrile 18.86%
    Genet 18.82%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    5.89 (weak acid)

    Molecular weight
    440.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    504°C

    Flash point

    • 215.06 ˚C est.

  • Synonyms

    • Sideroxyl
    • Mexoryl SBR
    • Bis-isopropylacetomethyl benzathine
    • H9UT0KZO8S
    • 158069-88-6
    • Glycine, N,N'-1,2-ethanediylbis(N-(phenylmethyl)-, 1,1'-bis(1-methylethyl) ester
    • Glycine, N,N'-1,2-ethanediylbis(N-(phenylmethyl)-, bis(1-methylethyl) ester
    • DTXSID50166367
    • RefChem:120313
    • DTXCID8088858
    • UNII-H9UT0KZO8S
    • SCHEMBL13100927
    • Q27279812
    • Di(propan-2-yl) 2,2'-[ethane-1,2-diylbis(benzylazanediyl)]diacetate
    • 158069-88-6

  • Applications

    Bis-isopropylacetomethyl benzathine (CAS 158069-88-6) is an amine-based compound used as a building block and intermediate in the synthesis of benzathine-derived compounds for pharmaceuticals and specialty chemicals. It is commonly employed as an organic synthesis intermediate to prepare related benzathine compounds. In the polymer and plastics sector, it can act as a stabilizer and/or crosslinking agent due to its functional groups. In coatings, inks and surface-treatment applications, it may serve as a functional additive to improve system properties such as viscosity and film formation. Additionally, it can be evaluated as a synthesis reagent or chelating/complexing agent in various solvent and industrial formulations, depending on local regulations and formulation specifics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.78
    methanol 58.23
    isopropanol 10.44
    water 1.51
    ethyl acetate 31.74
    n-propanol 27.11
    acetone 64.36
    n-butanol 18.07
    acetonitrile 30.98
    DMF 116.48
    toluene 29.31
    isobutanol 16.42
    1,4-dioxane 25.96
    methyl acetate 40.05
    THF 82.72
    2-butanone 55.79
    n-pentanol 16.3
    sec-butanol 15.43
    n-hexane 1.67
    ethylene glycol 8.48
    NMP 252.22
    cyclohexane 1.85
    DMSO 150.85
    n-butyl acetate 19.76
    n-octanol 4.47
    chloroform 304.79
    n-propyl acetate 27.27
    acetic acid 141.59
    dichloromethane 361.53
    cyclohexanone 100.3
    propylene glycol 12.85
    isopropyl acetate 15.44
    DMAc 230.71
    2-ethoxyethanol 44.07
    isopentanol 11.62
    n-heptane 0.9
    ethyl formate 40.38
    1,2-dichloroethane 148.41
    n-hexanol 9.36
    2-methoxyethanol 56.75
    isobutyl acetate 13.39
    tetrachloromethane 21.58
    n-pentyl acetate 15.46
    transcutol 67.06
    n-heptanol 6.69
    ethylbenzene 10.28
    MIBK 16.41
    2-propoxyethanol 37.96
    tert-butanol 7.75
    MTBE 6.71
    2-butoxyethanol 23.89
    propionic acid 61.04
    o-xylene 16.23
    formic acid 85.62
    diethyl ether 12.77
    m-xylene 14.04
    p-xylene 13.36
    chlorobenzene 51.16
    dimethyl carbonate 27.77
    n-octane 0.42
    formamide 107.91
    cyclopentanone 134.55
    2-pentanone 37.68
    anisole 17.91
    cyclopentyl methyl ether 36.86
    gamma-butyrolactone 175.8
    1-methoxy-2-propanol 34.32
    pyridine 85.05
    3-pentanone 44.55
    furfural 144.75
    n-dodecane 0.24
    diethylene glycol 28.55
    diisopropyl ether 2.13
    tert-amyl alcohol 12.75
    acetylacetone 46.53
    n-hexadecane 0.27
    acetophenone 34.87
    methyl propionate 47.25
    isopentyl acetate 14.97
    trichloroethylene 323.79
    n-nonanol 4.79
    cyclohexanol 20.56
    benzyl alcohol 29.42
    2-ethylhexanol 6.61
    isooctanol 5.48
    dipropyl ether 9.65
    1,2-dichlorobenzene 49.37
    ethyl lactate 22.1
    propylene carbonate 80.53
    n-methylformamide 85.98
    2-pentanol 7.91
    n-pentane 1.19
    1-propoxy-2-propanol 22.91
    1-methoxy-2-propyl acetate 28.46
    2-(2-methoxypropoxy) propanol 24.62
    mesitylene 5.5
    ε-caprolactone 88.54
    p-cymene 5.36
    epichlorohydrin 174.17
    1,1,1-trichloroethane 72.88
    2-aminoethanol 22.63
    morpholine-4-carbaldehyde 112.63
    sulfolane 237.45
    2,2,4-trimethylpentane 0.81
    2-methyltetrahydrofuran 45.58
    n-hexyl acetate 13.83
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 25.46
    sec-butyl acetate 13.64
    tert-butyl acetate 13.19
    decalin 1.24
    glycerin 24.33
    diglyme 57.22
    acrylic acid 75.26
    isopropyl myristate 4.39
    n-butyric acid 56.78
    acetyl acetate 27.58
    di(2-ethylhexyl) phthalate 11.5
    ethyl propionate 24.9
    nitromethane 179.23
    1,2-diethoxyethane 17.29
    benzonitrile 28.9
    trioctyl phosphate 5.99
    1-bromopropane 51.26
    gamma-valerolactone 162.45
    n-decanol 3.19
    triethyl phosphate 15.34
    4-methyl-2-pentanol 4.21
    propionitrile 24.83
    vinylene carbonate 81.31
    1,1,2-trichlorotrifluoroethane 179.15
    DMS 25.52
    cumene 6.51
    2-octanol 3.31
    2-hexanone 25.62
    octyl acetate 7.38
    limonene 6.9
    1,2-dimethoxyethane 44.9
    ethyl orthosilicate 13.24
    tributyl phosphate 8.55
    diacetone alcohol 24.36
    N,N-dimethylaniline 16.36
    acrylonitrile 43.31
    aniline 37.82
    1,3-propanediol 21.37
    bromobenzene 49.04
    dibromomethane 191.2
    1,1,2,2-tetrachloroethane 230.48
    2-methyl-cyclohexyl acetate 19.3
    tetrabutyl urea 12.91
    diisobutyl methanol 2.95
    2-phenylethanol 19.7
    styrene 12.92
    dioctyl adipate 12.13
    dimethyl sulfate 70.96
    ethyl butyrate 20.92
    methyl lactate 34.37
    butyl lactate 18.61
    diethyl carbonate 16.17
    propanediol butyl ether 17.11
    triethyl orthoformate 15.88
    p-tert-butyltoluene 4.32
    methyl 4-tert-butylbenzoate 27.43
    morpholine 47.66
    tert-butylamine 3.97
    n-dodecanol 2.17
    dimethoxymethane 51.84
    ethylene carbonate 58.32
    cyrene 51.26
    2-ethoxyethyl acetate 29.6
    2-ethylhexyl acetate 13.56
    1,2,4-trichlorobenzene 64.89
    4-methylpyridine 61.71
    dibutyl ether 4.89
    2,6-dimethyl-4-heptanol 2.95
    DEF 55.97
    dimethyl isosorbide 52.26
    tetrachloroethylene 145.04
    eugenol 26.99
    triacetin 32.92
    span 80 18.85
    1,4-butanediol 13.42
    1,1-dichloroethane 87.61
    2-methyl-1-pentanol 13.97
    methyl formate 74.48
    2-methyl-1-butanol 17.08
    n-decane 0.5
    butyronitrile 19.86
    3,7-dimethyl-1-octanol 4.43
    1-chlorooctane 3.48
    1-chlorotetradecane 1.09
    n-nonane 0.47
    undecane 0.33
    tert-butylcyclohexane 0.94
    cyclooctane 0.63
    cyclopentanol 28.24
    tetrahydropyran 28.49
    tert-amyl methyl ether 10.69
    2,5,8-trioxanonane 37.23
    1-hexene 7.28
    2-isopropoxyethanol 25.69
    2,2,2-trifluoroethanol 76.03
    methyl butyrate 36.5

    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