2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium

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  • Identifiers

    CAS number
    15797-38-3

    Molecular formula
    C14H22NO4+

    SMILES
    C[N+](C)(C)CCOC(=O)C1=CC(=C(C=C1)OC)OC

    Safety labels

  • Odor profile

    Fragrance
    Floral 58.54%
    Sweet 54.4%
    Fruity 46.65%
    Balsamic 39.39%
    Vanilla 38.94%
    Woody 38.77%
    Herbal 38.3%
    Powdery 34.39%
    Spicy 32.53%
    Green 28.72%

     

    Flavor
    Bitter 50.11%
    Fruity 26.17%
    Bland 25.28%
    Mild 22.6%
    Herbal 20.9%
    Parsley 20.7%
    Heather 20.55%
    Woody 20.35%
    Genet 20.33%
    Cedarleaf 20.15%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    6.27 (neutral)

    Molecular weight
    268.33 g/mol

    Melting point expt.

    • 182 - 183 °C

    Flash point

    • -17.06 ˚C est.

  • Synonyms

    • 2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium
    • 15797-38-3
    • 2-((3,4-Dimethoxybenzoyl)oxy)-N,N,N-trimethylethanaminium
    • RefChem:249276
    • Hesperaline
    • CHEBI:174538
    • DTXSID601197123
    • 2-(3,4-dimethoxybenzoyl)oxyethyl-trimethylazanium
    • 2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethan-1-aminium
    • 15797-38-3

  • Applications

    2-[(3,4-Dimethoxybenzoyl)oxy]-N,N,N-trimethylethanaminium (CAS 15797-38-3) is primarily viewed as a synthetic intermediate in fragrance chemistry, enabling the preparation of benzoyl ester motifs used in perfumery. Its quaternary ammonium structure provides potential as a cationic surfactant precursor for cosmetic and household cleaning formulations. It may also serve as a component in coatings, inks, and adhesives as a surface-active or ionically functional additive. In polymer and industrial manufacturing, it can function as a precursor to benzoyl/ammonium derivatives to impart polar/ionic characteristics to specialized formulations. Real-world applications depend on local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 220.35
    methanol 346.9
    isopropanol 73.23
    water 21.2
    ethyl acetate 170.94
    n-propanol 109.37
    acetone 149.61
    n-butanol 67.51
    acetonitrile 164.18
    DMF 437.66
    toluene 16.62
    isobutanol 59.91
    1,4-dioxane 102.57
    methyl acetate 201.65
    THF 140.03
    2-butanone 89.95
    n-pentanol 38.4
    sec-butanol 61.44
    n-hexane 1.68
    ethylene glycol 209.26
    NMP 494.93
    cyclohexane 4.26
    DMSO 474.34
    n-butyl acetate 76.88
    n-octanol 20.13
    chloroform 935.53
    n-propyl acetate 84.43
    acetic acid 1711.1
    dichloromethane 912.31
    cyclohexanone 163.1
    propylene glycol 167.95
    isopropyl acetate 76.22
    DMAc 411.07
    2-ethoxyethanol 207.62
    isopentanol 47.72
    n-heptane 2.18
    ethyl formate 202.87
    1,2-dichloroethane 374.22
    n-hexanol 43.19
    2-methoxyethanol 502.07
    isobutyl acetate 43.19
    tetrachloromethane 89.62
    n-pentyl acetate 43.85
    transcutol 446.73
    n-heptanol 28.96
    ethylbenzene 14.27
    MIBK 40.65
    2-propoxyethanol 172.93
    tert-butanol 84.51
    MTBE 32.91
    2-butoxyethanol 115.44
    propionic acid 411.02
    o-xylene 23.84
    formic acid 1571.3
    diethyl ether 31.88
    m-xylene 18.34
    p-xylene 23.31
    chlorobenzene 86.35
    dimethyl carbonate 157.22
    n-octane 0.99
    formamide 1872.34
    cyclopentanone 229.48
    2-pentanone 61.4
    anisole 52.05
    cyclopentyl methyl ether 62.3
    gamma-butyrolactone 537.56
    1-methoxy-2-propanol 250.15
    pyridine 146.74
    3-pentanone 57.46
    furfural 563.69
    n-dodecane 0.91
    diethylene glycol 244.35
    diisopropyl ether 9.34
    tert-amyl alcohol 77.48
    acetylacetone 163.95
    n-hexadecane 1.01
    acetophenone 103.09
    methyl propionate 173.91
    isopentyl acetate 66.42
    trichloroethylene 1057.32
    n-nonanol 20.21
    cyclohexanol 69.68
    benzyl alcohol 88.01
    2-ethylhexanol 26.52
    isooctanol 23.61
    dipropyl ether 20.42
    1,2-dichlorobenzene 126.9
    ethyl lactate 101.92
    propylene carbonate 331.29
    n-methylformamide 535.11
    2-pentanol 35.31
    n-pentane 1.79
    1-propoxy-2-propanol 95.93
    1-methoxy-2-propyl acetate 132.39
    2-(2-methoxypropoxy) propanol 113.08
    mesitylene 12.37
    ε-caprolactone 214.14
    p-cymene 18.67
    epichlorohydrin 479.7
    1,1,1-trichloroethane 277.27
    2-aminoethanol 294.08
    morpholine-4-carbaldehyde 426.29
    sulfolane 600.68
    2,2,4-trimethylpentane 2.54
    2-methyltetrahydrofuran 92.2
    n-hexyl acetate 57.68
    isooctane 1.23
    2-(2-butoxyethoxy)ethanol 136.16
    sec-butyl acetate 45.58
    tert-butyl acetate 83.68
    decalin 3.05
    glycerin 362.29
    diglyme 282.27
    acrylic acid 605.14
    isopropyl myristate 18.19
    n-butyric acid 370.33
    acetyl acetate 214.48
    di(2-ethylhexyl) phthalate 39.78
    ethyl propionate 75.75
    nitromethane 1792.8
    1,2-diethoxyethane 50.17
    benzonitrile 85.07
    trioctyl phosphate 25.61
    1-bromopropane 71.0
    gamma-valerolactone 400.2
    n-decanol 13.88
    triethyl phosphate 59.48
    4-methyl-2-pentanol 21.33
    propionitrile 84.17
    vinylene carbonate 371.68
    1,1,2-trichlorotrifluoroethane 1099.34
    DMS 139.14
    cumene 14.26
    2-octanol 13.77
    2-hexanone 39.4
    octyl acetate 28.92
    limonene 23.79
    1,2-dimethoxyethane 148.52
    ethyl orthosilicate 50.01
    tributyl phosphate 35.53
    diacetone alcohol 138.5
    N,N-dimethylaniline 50.77
    acrylonitrile 184.19
    aniline 82.47
    1,3-propanediol 278.15
    bromobenzene 74.07
    dibromomethane 366.03
    1,1,2,2-tetrachloroethane 765.13
    2-methyl-cyclohexyl acetate 69.67
    tetrabutyl urea 43.45
    diisobutyl methanol 16.3
    2-phenylethanol 83.14
    styrene 18.15
    dioctyl adipate 47.43
    dimethyl sulfate 351.17
    ethyl butyrate 64.9
    methyl lactate 205.88
    butyl lactate 70.75
    diethyl carbonate 67.58
    propanediol butyl ether 103.91
    triethyl orthoformate 54.25
    p-tert-butyltoluene 18.12
    methyl 4-tert-butylbenzoate 103.8
    morpholine 183.67
    tert-butylamine 35.31
    n-dodecanol 9.79
    dimethoxymethane 170.01
    ethylene carbonate 248.33
    cyrene 151.9
    2-ethoxyethyl acetate 99.08
    2-ethylhexyl acetate 51.54
    1,2,4-trichlorobenzene 189.62
    4-methylpyridine 105.61
    dibutyl ether 12.76
    2,6-dimethyl-4-heptanol 16.3
    DEF 143.16
    dimethyl isosorbide 193.22
    tetrachloroethylene 519.09
    eugenol 101.73
    triacetin 142.89
    span 80 87.61
    1,4-butanediol 84.38
    1,1-dichloroethane 240.82
    2-methyl-1-pentanol 36.48
    methyl formate 449.41
    2-methyl-1-butanol 52.45
    n-decane 1.48
    butyronitrile 62.3
    3,7-dimethyl-1-octanol 21.68
    1-chlorooctane 10.84
    1-chlorotetradecane 3.96
    n-nonane 1.32
    undecane 1.13
    tert-butylcyclohexane 2.69
    cyclooctane 1.61
    cyclopentanol 95.78
    tetrahydropyran 55.99
    tert-amyl methyl ether 34.76
    2,5,8-trioxanonane 181.71
    1-hexene 6.91
    2-isopropoxyethanol 105.5
    2,2,2-trifluoroethanol 976.3
    methyl butyrate 104.83

    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