Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)-, methyl ester

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  • Identifiers

    CAS number
    104037-85-6

    Molecular formula
    C19H19NO4

    SMILES
    C/C(=C\NC1=CC=CC=C1C(=O)OC)/CC2=CC3=C(C=C2)OCO3

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Floral 72.09%
    Fresh 53.2%
    Sweet 52.27%
    Neroli 45.64%
    Green 42.8%
    Citrus 42.57%
    Grape 42.35%
    Fruity 39.23%
    Lily 36.61%
    Orange 31.6%

     

    Flavor
    Bitter 65.24%
    Fruity 24.63%
    Odorless 22.57%
    Parsley 20.05%
    Heather 20.02%
    Herbal 19.83%
    Ethyl benzoate 19.78%
    Broom 19.75%
    Lovage 19.69%
    Orange flower 19.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    6.51 (neutral)

    Molecular weight
    325.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    462°C

    Flash point

    • 191.8 ˚C est.

  • Synonyms

    • 104037-85-6
    • Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)-, methyl ester
    • SCHEMBL16269400
    • SCHEMBL16269403
    • LUXWNKRPTQDZRB-ACCUITESSA-N
    • DTXSID401122013
    • 125778-19-0
    • Benzoic acid, 2-[[3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl]amino]-, methyl ester, (E)-

  • Applications

    Benzoic acid, 2-((3-(1,3-benzodioxol-5-yl)-2-methyl-1-propenyl)amino)-, methyl ester (CAS 104037-85-6) is primarily used as an organic synthesis intermediate and building block in pharmaceutical and agrochemical development; it serves as a precursor for active pharmaceutical ingredients and related medicinal compounds, and is also evaluated for use in agricultural chemical synthesis. The benzodioxole moiety offers potential for fragrance and flavor applications as an odorant precursor, and it is commonly used in research for the preparation of aromatic amines and other heterocyclic building blocks. Its use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.35
    methanol 30.09
    isopropanol 27.75
    water 0.05
    ethyl acetate 36.52
    n-propanol 31.97
    acetone 65.02
    n-butanol 30.63
    acetonitrile 38.55
    DMF 100.04
    toluene 12.22
    isobutanol 23.59
    1,4-dioxane 65.55
    methyl acetate 43.92
    THF 169.7
    2-butanone 67.86
    n-pentanol 28.91
    sec-butanol 32.72
    n-hexane 0.32
    ethylene glycol 14.64
    NMP 55.63
    cyclohexane 0.76
    DMSO 155.58
    n-butyl acetate 18.56
    n-octanol 11.33
    chloroform 188.66
    n-propyl acetate 25.5
    acetic acid 62.59
    dichloromethane 166.3
    cyclohexanone 68.11
    propylene glycol 28.43
    isopropyl acetate 23.11
    DMAc 179.28
    2-ethoxyethanol 82.71
    isopentanol 28.9
    n-heptane 0.47
    ethyl formate 26.59
    1,2-dichloroethane 77.88
    n-hexanol 20.21
    2-methoxyethanol 100.32
    isobutyl acetate 19.24
    tetrachloromethane 6.89
    n-pentyl acetate 17.03
    transcutol 147.43
    n-heptanol 14.02
    ethylbenzene 6.19
    MIBK 29.09
    2-propoxyethanol 62.84
    tert-butanol 28.45
    MTBE 17.03
    2-butoxyethanol 41.49
    propionic acid 30.31
    o-xylene 6.99
    formic acid 35.73
    diethyl ether 21.16
    m-xylene 7.03
    p-xylene 8.51
    chlorobenzene 21.86
    dimethyl carbonate 30.63
    n-octane 0.4
    formamide 60.87
    cyclopentanone 86.58
    2-pentanone 45.46
    anisole 24.37
    cyclopentyl methyl ether 30.7
    gamma-butyrolactone 72.13
    1-methoxy-2-propanol 82.09
    pyridine 60.31
    3-pentanone 36.02
    furfural 71.34
    n-dodecane 0.59
    diethylene glycol 63.2
    diisopropyl ether 4.86
    tert-amyl alcohol 29.74
    acetylacetone 52.37
    n-hexadecane 0.68
    acetophenone 30.85
    methyl propionate 37.94
    isopentyl acetate 20.82
    trichloroethylene 174.23
    n-nonanol 12.68
    cyclohexanol 27.42
    benzyl alcohol 33.29
    2-ethylhexanol 12.36
    isooctanol 13.22
    dipropyl ether 10.61
    1,2-dichlorobenzene 21.75
    ethyl lactate 28.09
    propylene carbonate 38.45
    n-methylformamide 42.5
    2-pentanol 21.56
    n-pentane 0.33
    1-propoxy-2-propanol 40.54
    1-methoxy-2-propyl acetate 36.95
    2-(2-methoxypropoxy) propanol 43.62
    mesitylene 3.82
    ε-caprolactone 48.06
    p-cymene 5.29
    epichlorohydrin 135.18
    1,1,1-trichloroethane 39.73
    2-aminoethanol 27.62
    morpholine-4-carbaldehyde 78.72
    sulfolane 89.31
    2,2,4-trimethylpentane 0.61
    2-methyltetrahydrofuran 50.04
    n-hexyl acetate 22.24
    isooctane 0.38
    2-(2-butoxyethoxy)ethanol 55.86
    sec-butyl acetate 18.5
    tert-butyl acetate 24.2
    decalin 0.76
    glycerin 51.16
    diglyme 102.73
    acrylic acid 33.26
    isopropyl myristate 10.84
    n-butyric acid 42.08
    acetyl acetate 24.92
    di(2-ethylhexyl) phthalate 15.82
    ethyl propionate 23.13
    nitromethane 104.1
    1,2-diethoxyethane 32.85
    benzonitrile 30.64
    trioctyl phosphate 11.0
    1-bromopropane 24.42
    gamma-valerolactone 100.43
    n-decanol 9.52
    triethyl phosphate 14.44
    4-methyl-2-pentanol 13.53
    propionitrile 33.3
    vinylene carbonate 37.22
    1,1,2-trichlorotrifluoroethane 109.38
    DMS 25.82
    cumene 5.06
    2-octanol 9.3
    2-hexanone 32.87
    octyl acetate 14.1
    limonene 6.8
    1,2-dimethoxyethane 81.66
    ethyl orthosilicate 13.7
    tributyl phosphate 12.62
    diacetone alcohol 45.21
    N,N-dimethylaniline 16.46
    acrylonitrile 45.05
    aniline 28.65
    1,3-propanediol 46.46
    bromobenzene 19.82
    dibromomethane 79.55
    1,1,2,2-tetrachloroethane 124.75
    2-methyl-cyclohexyl acetate 20.58
    tetrabutyl urea 18.94
    diisobutyl methanol 7.55
    2-phenylethanol 28.77
    styrene 7.97
    dioctyl adipate 19.28
    dimethyl sulfate 48.57
    ethyl butyrate 18.22
    methyl lactate 38.68
    butyl lactate 23.12
    diethyl carbonate 15.54
    propanediol butyl ether 35.2
    triethyl orthoformate 17.48
    p-tert-butyltoluene 4.57
    methyl 4-tert-butylbenzoate 29.14
    morpholine 88.95
    tert-butylamine 10.61
    n-dodecanol 7.13
    dimethoxymethane 85.82
    ethylene carbonate 30.91
    cyrene 49.18
    2-ethoxyethyl acetate 31.81
    2-ethylhexyl acetate 15.72
    1,2,4-trichlorobenzene 28.15
    4-methylpyridine 42.62
    dibutyl ether 10.71
    2,6-dimethyl-4-heptanol 7.55
    DEF 42.68
    dimethyl isosorbide 57.37
    tetrachloroethylene 59.52
    eugenol 36.55
    triacetin 33.36
    span 80 29.62
    1,4-butanediol 27.87
    1,1-dichloroethane 62.54
    2-methyl-1-pentanol 26.49
    methyl formate 37.02
    2-methyl-1-butanol 28.44
    n-decane 0.97
    butyronitrile 33.77
    3,7-dimethyl-1-octanol 12.38
    1-chlorooctane 5.88
    1-chlorotetradecane 2.57
    n-nonane 0.74
    undecane 0.74
    tert-butylcyclohexane 0.66
    cyclooctane 0.3
    cyclopentanol 29.91
    tetrahydropyran 48.51
    tert-amyl methyl ether 16.53
    2,5,8-trioxanonane 75.09
    1-hexene 2.76
    2-isopropoxyethanol 53.59
    2,2,2-trifluoroethanol 29.12
    methyl butyrate 29.48

    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