Ethyl 2-[[[4-(1,1-dimethylethyl)phenyl]methylene]amino]benzoate

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  • Identifiers

    CAS number
    94108-09-5

    Molecular formula
    C20H23NO2

    SMILES
    CCOC(=O)C1=CC=CC=C1N=CC2=CC=C(C=C2)C(C)(C)C

  • Odor profile

    Fragrance
    Floral 82.67%
    Sweet 64.18%
    Fruity 62.4%
    Green 60.01%
    Fresh 48.67%
    Neroli 44.67%
    Balsamic 39.16%
    Herbal 36.73%
    Lily 36.52%
    Powdery 35.93%

     

    Flavor
    Bitter 48.61%
    Herbal 37.07%
    Fruity 33.78%
    Floral 32.38%
    Balsam 26.93%
    Woody 21.82%
    Heather 21.21%
    Genet 21.07%
    Broom 20.98%
    Sweet 20.11%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.1

    pKa est.
    5.69 (weak acid)

    Molecular weight
    309.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    406°C

    Flash point

    • 196.97 ˚C est.

  • Synonyms

    • 94108-09-5
    • EINECS 302-347-6
    • Ethyl 2-(((4-(1,1-dimethylethyl)phenyl)methylene)amino)benzoate
    • CUMEA
    • Ethyl 2-[[[4-(1,1-dimethylethyl)phenyl]methylene]amino]benzoate
    • DTXSID70869186
    • CKBPPQQVZFDIKN-UHFFFAOYSA-N
    • NS00012378
    • ETHYL 2-{[(4-TERT-BUTYLPHENYL)METHYLIDENE]AMINO}BENZOATE
    • 302-347-6

  • Applications

    Ethyl 2-[[[4-(1,1-dimethylethyl)phenyl]methylene]amino]benzoate (CAS 94108-09-5) is a Schiff base derived from 2-aminobenzoate and para-tert-butylbenzaldehyde. In industrial contexts, it is principally used as an intermediate in the synthesis of organic colorants, including dyes and pigments. It can also serve as a building block or ligand precursor in coordination chemistry and catalysis. In polymer and coating applications, it can function as a reactive component enabling crosslinking or the formulation of functional resins. Additionally, it is considered a specialty intermediate for research and development to prepare more complex molecules.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 140.69
    methanol 100.36
    isopropanol 86.0
    water 0.02
    ethyl acetate 571.04
    n-propanol 170.0
    acetone 472.17
    n-butanol 161.83
    acetonitrile 233.31
    DMF 724.14
    toluene 752.73
    isobutanol 122.51
    1,4-dioxane 504.52
    methyl acetate 455.34
    THF 1315.58
    2-butanone 594.24
    n-pentanol 133.51
    sec-butanol 151.72
    n-hexane 20.27
    ethylene glycol 8.37
    NMP 709.57
    cyclohexane 40.14
    DMSO 401.88
    n-butyl acetate 270.49
    n-octanol 46.63
    chloroform 2580.2
    n-propyl acetate 253.96
    acetic acid 135.03
    dichloromethane 2494.84
    cyclohexanone 763.46
    propylene glycol 38.16
    isopropyl acetate 274.11
    DMAc 866.88
    2-ethoxyethanol 188.06
    isopentanol 144.33
    n-heptane 9.4
    ethyl formate 202.66
    1,2-dichloroethane 1516.94
    n-hexanol 140.17
    2-methoxyethanol 261.78
    isobutyl acetate 170.57
    tetrachloromethane 109.02
    n-pentyl acetate 143.2
    transcutol 767.54
    n-heptanol 60.55
    ethylbenzene 200.52
    MIBK 253.36
    2-propoxyethanol 263.14
    tert-butanol 121.76
    MTBE 226.12
    2-butoxyethanol 136.98
    propionic acid 147.16
    o-xylene 220.13
    formic acid 31.42
    diethyl ether 363.32
    m-xylene 279.01
    p-xylene 216.09
    chlorobenzene 846.39
    dimethyl carbonate 225.28
    n-octane 3.97
    formamide 91.74
    cyclopentanone 1002.86
    2-pentanone 481.61
    anisole 392.05
    cyclopentyl methyl ether 558.63
    gamma-butyrolactone 809.77
    1-methoxy-2-propanol 252.77
    pyridine 889.16
    3-pentanone 437.8
    furfural 607.14
    n-dodecane 3.48
    diethylene glycol 112.97
    diisopropyl ether 80.66
    tert-amyl alcohol 148.99
    acetylacetone 479.49
    n-hexadecane 4.28
    acetophenone 328.12
    methyl propionate 490.25
    isopentyl acetate 229.62
    trichloroethylene 2761.73
    n-nonanol 48.31
    cyclohexanol 208.05
    benzyl alcohol 271.18
    2-ethylhexanol 91.28
    isooctanol 55.37
    dipropyl ether 133.93
    1,2-dichlorobenzene 589.73
    ethyl lactate 111.75
    propylene carbonate 437.81
    n-methylformamide 231.47
    2-pentanol 115.72
    n-pentane 15.32
    1-propoxy-2-propanol 186.4
    1-methoxy-2-propyl acetate 297.48
    2-(2-methoxypropoxy) propanol 167.14
    mesitylene 108.6
    ε-caprolactone 537.02
    p-cymene 66.65
    epichlorohydrin 1532.67
    1,1,1-trichloroethane 845.79
    2-aminoethanol 44.73
    morpholine-4-carbaldehyde 512.18
    sulfolane 778.4
    2,2,4-trimethylpentane 11.96
    2-methyltetrahydrofuran 737.32
    n-hexyl acetate 185.62
    isooctane 8.17
    2-(2-butoxyethoxy)ethanol 221.8
    sec-butyl acetate 199.96
    tert-butyl acetate 257.49
    decalin 23.49
    glycerin 48.98
    diglyme 440.05
    acrylic acid 129.98
    isopropyl myristate 66.29
    n-butyric acid 230.58
    acetyl acetate 259.32
    di(2-ethylhexyl) phthalate 79.81
    ethyl propionate 245.62
    nitromethane 409.06
    1,2-diethoxyethane 269.28
    benzonitrile 350.01
    trioctyl phosphate 47.66
    1-bromopropane 740.39
    gamma-valerolactone 860.79
    n-decanol 35.62
    triethyl phosphate 89.51
    4-methyl-2-pentanol 71.59
    propionitrile 256.67
    vinylene carbonate 365.47
    1,1,2-trichlorotrifluoroethane 532.8
    DMS 218.91
    cumene 99.83
    2-octanol 38.62
    2-hexanone 276.77
    octyl acetate 90.29
    limonene 95.44
    1,2-dimethoxyethane 382.66
    ethyl orthosilicate 85.13
    tributyl phosphate 65.02
    diacetone alcohol 249.59
    N,N-dimethylaniline 214.05
    acrylonitrile 325.67
    aniline 514.12
    1,3-propanediol 77.29
    bromobenzene 999.14
    dibromomethane 1490.94
    1,1,2,2-tetrachloroethane 2028.41
    2-methyl-cyclohexyl acetate 153.79
    tetrabutyl urea 83.32
    diisobutyl methanol 47.52
    2-phenylethanol 236.91
    styrene 291.42
    dioctyl adipate 117.4
    dimethyl sulfate 291.98
    ethyl butyrate 192.13
    methyl lactate 153.09
    butyl lactate 112.61
    diethyl carbonate 130.51
    propanediol butyl ether 110.99
    triethyl orthoformate 126.3
    p-tert-butyltoluene 64.11
    methyl 4-tert-butylbenzoate 175.3
    morpholine 691.87
    tert-butylamine 75.48
    n-dodecanol 27.09
    dimethoxymethane 524.0
    ethylene carbonate 299.36
    cyrene 189.09
    2-ethoxyethyl acetate 230.45
    2-ethylhexyl acetate 190.93
    1,2,4-trichlorobenzene 665.64
    4-methylpyridine 960.75
    dibutyl ether 94.1
    2,6-dimethyl-4-heptanol 47.52
    DEF 496.55
    dimethyl isosorbide 346.96
    tetrachloroethylene 878.88
    eugenol 174.6
    triacetin 189.89
    span 80 127.49
    1,4-butanediol 36.3
    1,1-dichloroethane 1219.39
    2-methyl-1-pentanol 145.67
    methyl formate 180.59
    2-methyl-1-butanol 163.88
    n-decane 6.12
    butyronitrile 267.5
    3,7-dimethyl-1-octanol 65.29
    1-chlorooctane 55.72
    1-chlorotetradecane 18.82
    n-nonane 5.43
    undecane 4.41
    tert-butylcyclohexane 19.94
    cyclooctane 10.92
    cyclopentanol 191.72
    tetrahydropyran 698.66
    tert-amyl methyl ether 197.78
    2,5,8-trioxanonane 277.47
    1-hexene 130.49
    2-isopropoxyethanol 154.81
    2,2,2-trifluoroethanol 48.37
    methyl butyrate 316.13

    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