Benzoic acid, 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)-, methyl ester

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  • Identifiers

    CAS number
    111753-62-9

    Molecular formula
    C19H21NO3

    SMILES
    CC(CC1=CC=C(C=C1)OC)C=NC2=CC=CC=C2C(=O)OC

  • Odor profile

    Fragrance
    Floral 84.45%
    Green 78.73%
    Sweet 68.45%
    Fresh 66.66%
    Lily 48.63%
    Neroli 45.32%
    Leafy 41.41%
    Cortex 41.08%
    Citrus 39.44%
    Aldehydic 35.11%

     

    Flavor
    Fruity 47.64%
    Bitter 42.03%
    Floral 28.3%
    Herbal 27.59%
    Grape 20.82%
    Heather 20.31%
    Broom 20.21%
    Genet 20.06%
    Orange flower 19.95%
    Balsam 19.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    6.07 (neutral)

    Molecular weight
    311.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    419°C

    Flash point

    • 197.74 ˚C est.

  • Synonyms

    • 111753-62-9
    • Benzoic acid, 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-, methyl ester
    • Canthoxal / methyl anthranilate schiff base
    • methyl 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]benzoate
    • DTXSID20888847
    • Benzoic acid, 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)-, methyl ester
    • Methyl 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)benzoate
    • DCVGBQPSFNIPPI-UHFFFAOYSA-N
    • DTXCID301028119
    • NS00120942
    • anisyl propanal / methyl anthranilate schiff's base
    • Benzoic acid 2-[[3-(4-methoxyphenyl)-2-methylpropylidene]amino]-,methyl ester
    • 601-114-9

  • Applications

    Benzoic acid, 2-((3-(4-methoxyphenyl)-2-methylpropylidene)amino)-, methyl ester (CAS 111753-62-9) is primarily used as a synthetic intermediate in organic synthesis. It may serve as a building block in the manufacture of pharmaceutical active ingredients and related intermediates, and it is also used in agrochemical syntheses as a precursor for crop-protection agents. It can be employed to prepare functionalized benzoate derivatives for coatings, inks, and specialty dyes. In research and development, it is used as a scaffold for exploring new heterocyclic compounds and as a starting point for developing novel materials. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 137.28
    methanol 127.36
    isopropanol 81.9
    water 0.03
    ethyl acetate 489.81
    n-propanol 126.41
    acetone 569.49
    n-butanol 110.36
    acetonitrile 309.63
    DMF 497.17
    toluene 444.91
    isobutanol 82.7
    1,4-dioxane 499.55
    methyl acetate 392.5
    THF 1116.26
    2-butanone 480.84
    n-pentanol 97.02
    sec-butanol 108.25
    n-hexane 5.49
    ethylene glycol 25.99
    NMP 427.91
    cyclohexane 18.37
    DMSO 861.76
    n-butyl acetate 137.52
    n-octanol 21.66
    chloroform 2374.63
    n-propyl acetate 170.33
    acetic acid 200.71
    dichloromethane 2977.81
    cyclohexanone 555.28
    propylene glycol 60.93
    isopropyl acetate 163.11
    DMAc 578.57
    2-ethoxyethanol 226.98
    isopentanol 87.45
    n-heptane 3.4
    ethyl formate 195.74
    1,2-dichloroethane 1706.61
    n-hexanol 66.57
    2-methoxyethanol 331.21
    isobutyl acetate 91.26
    tetrachloromethane 108.64
    n-pentyl acetate 72.25
    transcutol 567.45
    n-heptanol 30.32
    ethylbenzene 96.61
    MIBK 143.05
    2-propoxyethanol 169.52
    tert-butanol 109.45
    MTBE 141.83
    2-butoxyethanol 94.32
    propionic acid 150.05
    o-xylene 124.48
    formic acid 65.82
    diethyl ether 243.34
    m-xylene 143.79
    p-xylene 98.58
    chlorobenzene 467.25
    dimethyl carbonate 204.28
    n-octane 1.73
    formamide 184.37
    cyclopentanone 828.45
    2-pentanone 354.87
    anisole 224.03
    cyclopentyl methyl ether 375.32
    gamma-butyrolactone 762.08
    1-methoxy-2-propanol 221.54
    pyridine 723.39
    3-pentanone 305.77
    furfural 623.99
    n-dodecane 1.68
    diethylene glycol 127.6
    diisopropyl ether 36.81
    tert-amyl alcohol 110.18
    acetylacetone 404.89
    n-hexadecane 2.02
    acetophenone 213.41
    methyl propionate 407.21
    isopentyl acetate 114.98
    trichloroethylene 2895.44
    n-nonanol 23.18
    cyclohexanol 151.69
    benzyl alcohol 197.19
    2-ethylhexanol 42.88
    isooctanol 27.75
    dipropyl ether 58.39
    1,2-dichlorobenzene 327.47
    ethyl lactate 82.95
    propylene carbonate 316.3
    n-methylformamide 259.31
    2-pentanol 70.26
    n-pentane 5.09
    1-propoxy-2-propanol 105.46
    1-methoxy-2-propyl acetate 178.97
    2-(2-methoxypropoxy) propanol 99.6
    mesitylene 54.05
    ε-caprolactone 373.13
    p-cymene 32.55
    epichlorohydrin 1731.43
    1,1,1-trichloroethane 731.0
    2-aminoethanol 65.4
    morpholine-4-carbaldehyde 408.95
    sulfolane 762.97
    2,2,4-trimethylpentane 5.7
    2-methyltetrahydrofuran 528.87
    n-hexyl acetate 87.34
    isooctane 3.37
    2-(2-butoxyethoxy)ethanol 139.65
    sec-butyl acetate 105.78
    tert-butyl acetate 147.81
    decalin 9.68
    glycerin 85.54
    diglyme 327.49
    acrylic acid 156.73
    isopropyl myristate 31.57
    n-butyric acid 196.51
    acetyl acetate 229.55
    di(2-ethylhexyl) phthalate 44.84
    ethyl propionate 159.27
    nitromethane 634.16
    1,2-diethoxyethane 165.23
    benzonitrile 241.61
    trioctyl phosphate 25.71
    1-bromopropane 521.67
    gamma-valerolactone 726.08
    n-decanol 17.45
    triethyl phosphate 56.52
    4-methyl-2-pentanol 37.57
    propionitrile 210.69
    vinylene carbonate 297.57
    1,1,2-trichlorotrifluoroethane 603.69
    DMS 129.82
    cumene 45.35
    2-octanol 17.89
    2-hexanone 168.73
    octyl acetate 43.07
    limonene 46.71
    1,2-dimethoxyethane 325.98
    ethyl orthosilicate 51.84
    tributyl phosphate 36.21
    diacetone alcohol 167.05
    N,N-dimethylaniline 108.38
    acrylonitrile 314.97
    aniline 390.74
    1,3-propanediol 104.86
    bromobenzene 552.68
    dibromomethane 1536.56
    1,1,2,2-tetrachloroethane 1896.26
    2-methyl-cyclohexyl acetate 83.99
    tetrabutyl urea 47.43
    diisobutyl methanol 24.77
    2-phenylethanol 131.56
    styrene 151.65
    dioctyl adipate 64.28
    dimethyl sulfate 295.07
    ethyl butyrate 107.93
    methyl lactate 138.2
    butyl lactate 63.01
    diethyl carbonate 82.16
    propanediol butyl ether 71.36
    triethyl orthoformate 71.21
    p-tert-butyltoluene 30.04
    methyl 4-tert-butylbenzoate 106.47
    morpholine 636.47
    tert-butylamine 51.26
    n-dodecanol 13.53
    dimethoxymethane 457.62
    ethylene carbonate 231.43
    cyrene 137.29
    2-ethoxyethyl acetate 149.12
    2-ethylhexyl acetate 87.63
    1,2,4-trichlorobenzene 409.39
    4-methylpyridine 623.92
    dibutyl ether 39.35
    2,6-dimethyl-4-heptanol 24.77
    DEF 336.09
    dimethyl isosorbide 203.76
    tetrachloroethylene 869.61
    eugenol 108.42
    triacetin 117.38
    span 80 71.52
    1,4-butanediol 50.28
    1,1-dichloroethane 1188.16
    2-methyl-1-pentanol 92.4
    methyl formate 245.49
    2-methyl-1-butanol 99.27
    n-decane 2.66
    butyronitrile 196.64
    3,7-dimethyl-1-octanol 29.53
    1-chlorooctane 22.42
    1-chlorotetradecane 8.69
    n-nonane 2.31
    undecane 2.05
    tert-butylcyclohexane 7.48
    cyclooctane 4.95
    cyclopentanol 157.31
    tetrahydropyran 522.52
    tert-amyl methyl ether 110.62
    2,5,8-trioxanonane 194.5
    1-hexene 41.84
    2-isopropoxyethanol 139.39
    2,2,2-trifluoroethanol 82.71
    methyl butyrate 200.71

    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