Benzoic acid, ((phenylmethylene)amino)-, methyl ester

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  • Identifiers

    CAS number
    39129-16-3

    Molecular formula
    C15H13NO2

    SMILES
    COC(=O)C1=CC=CC=C1N=CC2=CC=CC=C2

  • Odor profile

    Fragrance
    Sweet 79.83%
    Floral 78.27%
    Fruity 64.08%
    Cherry 49.66%
    Balsamic 45.62%
    Powdery 43.16%
    Spicy 40.5%
    Almond 40.19%
    Bitter 39.41%
    Grape 38.54%

     

    Flavor
    Bitter 47.8%
    Fruity 43.5%
    Balsam 36.87%
    Strawberry 28.91%
    Sweet 28.66%
    Honey 28.41%
    Grape 28.29%
    Floral 27.93%
    Wintergreen 27.06%
    Apricot 25.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    6.01 (neutral)

    Molecular weight
    239.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    382°C

    Flash point

    • 185.63 ˚C est.

  • Synonyms

    • methyl 2-[(phenylmethylene)amino]benzoate
    • 39129-16-3
    • methyl 2-(benzylideneamino)benzoate
    • Methyl N-benzylidene-2-aminobenzoate
    • Methyl 2-((phenylmethylene)amino)benzoate
    • EINECS 254-307-1
    • B6LXE9W2WG
    • SCHEMBL3505309
    • Benzoic acid, 2-[(phenylmethylene)amino]-, methyl ester
    • SCHEMBL11416407
    • SCHEMBL21175054
    • DTXCID70814297
    • DTXSID10865945
    • Methyl Anthranilate / Benzaldehyde Schiff Base 50% In Dep
    • ZCFRWOFFFLZLDU-UHFFFAOYSA-N
    • DTXSID201349087
    • DB-265360
    • DB-265380
    • NS00088591
    • NS00088983

  • Applications

    Benzoic acid, ((phenylmethylene)amino)-, methyl ester (CAS 39129-16-3) is a building block in organic synthesis, providing a scaffold for pharmaceuticals and agrochemicals. It also serves as a dye and pigment intermediate, particularly for Schiff-base-type compounds. It acts as a precursor to metal complexes and catalysts in coordination chemistry and catalysis. It may be evaluated as an aroma-chemical intermediate or component in fragrance and cosmetic formulations. In research and development, it is exploited as a versatile building block for Schiff-base systems and functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 51.86
    methanol 43.96
    isopropanol 31.44
    water 0.01
    ethyl acetate 378.93
    n-propanol 50.0
    acetone 348.05
    n-butanol 51.84
    acetonitrile 248.33
    DMF 552.15
    toluene 570.83
    isobutanol 38.65
    1,4-dioxane 439.61
    methyl acetate 346.71
    THF 788.4
    2-butanone 400.04
    n-pentanol 49.63
    sec-butanol 52.71
    n-hexane 5.86
    ethylene glycol 13.04
    NMP 369.17
    cyclohexane 16.2
    DMSO 467.53
    n-butyl acetate 140.62
    n-octanol 17.26
    chloroform 1577.07
    n-propyl acetate 161.16
    acetic acid 118.04
    dichloromethane 1830.44
    cyclohexanone 517.42
    propylene glycol 27.43
    isopropyl acetate 153.63
    DMAc 596.5
    2-ethoxyethanol 128.21
    isopentanol 53.01
    n-heptane 4.67
    ethyl formate 160.77
    1,2-dichloroethane 1341.6
    n-hexanol 44.78
    2-methoxyethanol 216.85
    isobutyl acetate 84.94
    tetrachloromethane 48.03
    n-pentyl acetate 63.81
    transcutol 637.35
    n-heptanol 22.63
    ethylbenzene 118.28
    MIBK 137.92
    2-propoxyethanol 115.0
    tert-butanol 56.98
    MTBE 99.52
    2-butoxyethanol 70.3
    propionic acid 94.99
    o-xylene 128.01
    formic acid 35.91
    diethyl ether 196.94
    m-xylene 145.33
    p-xylene 114.4
    chlorobenzene 475.26
    dimethyl carbonate 194.42
    n-octane 2.1
    formamide 129.97
    cyclopentanone 712.24
    2-pentanone 308.06
    anisole 260.46
    cyclopentyl methyl ether 277.0
    gamma-butyrolactone 684.81
    1-methoxy-2-propanol 154.89
    pyridine 900.1
    3-pentanone 262.3
    furfural 626.79
    n-dodecane 2.16
    diethylene glycol 86.51
    diisopropyl ether 35.84
    tert-amyl alcohol 63.87
    acetylacetone 391.83
    n-hexadecane 2.66
    acetophenone 225.16
    methyl propionate 328.36
    isopentyl acetate 117.72
    trichloroethylene 2536.6
    n-nonanol 18.55
    cyclohexanol 89.17
    benzyl alcohol 156.15
    2-ethylhexanol 37.42
    isooctanol 21.87
    dipropyl ether 61.08
    1,2-dichlorobenzene 333.44
    ethyl lactate 66.95
    propylene carbonate 282.38
    n-methylformamide 215.34
    2-pentanol 40.25
    n-pentane 3.74
    1-propoxy-2-propanol 79.11
    1-methoxy-2-propyl acetate 158.62
    2-(2-methoxypropoxy) propanol 94.65
    mesitylene 56.6
    ε-caprolactone 358.72
    p-cymene 35.59
    epichlorohydrin 1343.59
    1,1,1-trichloroethane 547.12
    2-aminoethanol 32.82
    morpholine-4-carbaldehyde 358.13
    sulfolane 616.29
    2,2,4-trimethylpentane 4.98
    2-methyltetrahydrofuran 378.79
    n-hexyl acetate 82.38
    isooctane 3.63
    2-(2-butoxyethoxy)ethanol 134.4
    sec-butyl acetate 103.75
    tert-butyl acetate 136.92
    decalin 12.29
    glycerin 49.14
    diglyme 346.63
    acrylic acid 113.19
    isopropyl myristate 34.45
    n-butyric acid 143.46
    acetyl acetate 204.78
    di(2-ethylhexyl) phthalate 38.2
    ethyl propionate 157.12
    nitromethane 498.19
    1,2-diethoxyethane 167.21
    benzonitrile 260.89
    trioctyl phosphate 22.05
    1-bromopropane 400.26
    gamma-valerolactone 658.68
    n-decanol 14.94
    triethyl phosphate 53.67
    4-methyl-2-pentanol 27.97
    propionitrile 185.64
    vinylene carbonate 278.74
    1,1,2-trichlorotrifluoroethane 461.98
    DMS 142.47
    cumene 50.02
    2-octanol 14.5
    2-hexanone 159.96
    octyl acetate 43.21
    limonene 47.7
    1,2-dimethoxyethane 313.92
    ethyl orthosilicate 48.77
    tributyl phosphate 31.99
    diacetone alcohol 147.21
    N,N-dimethylaniline 110.44
    acrylonitrile 336.85
    aniline 361.42
    1,3-propanediol 54.9
    bromobenzene 566.97
    dibromomethane 986.46
    1,1,2,2-tetrachloroethane 1625.94
    2-methyl-cyclohexyl acetate 75.79
    tetrabutyl urea 44.86
    diisobutyl methanol 25.94
    2-phenylethanol 110.39
    styrene 200.07
    dioctyl adipate 64.42
    dimethyl sulfate 264.45
    ethyl butyrate 110.86
    methyl lactate 109.11
    butyl lactate 53.67
    diethyl carbonate 83.75
    propanediol butyl ether 55.35
    triethyl orthoformate 72.8
    p-tert-butyltoluene 32.34
    methyl 4-tert-butylbenzoate 99.42
    morpholine 505.17
    tert-butylamine 32.91
    n-dodecanol 12.68
    dimethoxymethane 376.98
    ethylene carbonate 209.75
    cyrene 106.69
    2-ethoxyethyl acetate 124.84
    2-ethylhexyl acetate 93.36
    1,2,4-trichlorobenzene 398.2
    4-methylpyridine 735.21
    dibutyl ether 49.51
    2,6-dimethyl-4-heptanol 25.94
    DEF 346.79
    dimethyl isosorbide 182.58
    tetrachloroethylene 705.17
    eugenol 99.51
    triacetin 108.12
    span 80 62.36
    1,4-butanediol 21.34
    1,1-dichloroethane 825.91
    2-methyl-1-pentanol 58.94
    methyl formate 194.0
    2-methyl-1-butanol 52.51
    n-decane 3.0
    butyronitrile 166.27
    3,7-dimethyl-1-octanol 27.49
    1-chlorooctane 23.73
    1-chlorotetradecane 10.41
    n-nonane 2.6
    undecane 2.49
    tert-butylcyclohexane 9.09
    cyclooctane 5.4
    cyclopentanol 80.16
    tetrahydropyran 410.88
    tert-amyl methyl ether 92.07
    2,5,8-trioxanonane 206.44
    1-hexene 43.95
    2-isopropoxyethanol 85.55
    2,2,2-trifluoroethanol 49.35
    methyl butyrate 206.25

    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