Benzoic acid, 2-(ethylideneamino)-, hexyl ester

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  • Identifiers

    CAS number
    72968-69-5

    Molecular formula
    C15H21NO2

    SMILES
    CCCCCCOC(=O)C1=CC=CC=C1N=CC

    Safety labels

  • Odor profile

    Fragrance
    Floral 74.17%
    Green 72.7%
    Sweet 59.59%
    Fruity 51.28%
    Herbal 50.64%
    Fresh 45.62%
    Leafy 37.02%
    Jasmin 35.18%
    Balsamic 34.57%
    Metallic 31.86%

     

    Flavor
    Herbal 41.5%
    Floral 40.79%
    Fruity 37.22%
    Spicy 31.32%
    Woody 28.84%
    Green 28.14%
    Oily 27.14%
    Balsam 25.58%
    Earthy 23.11%
    Musty 22.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.2

    pKa est.
    6.31 (neutral)

    Molecular weight
    247.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    331°C

    Flash point

    • 158.47 ˚C est.

  • Synonyms

    • Hexyl 2-(ethylideneamino)benzoate
    • 72968-69-5
    • Benzoic acid, 2-(ethylideneamino)-, hexyl ester
    • EINECS 277-145-3
    • DTXSID6072685
    • RefChem:565454
    • DTXCID2047438
    • 277-145-3
    • SCHEMBL20471168
    • SCHEMBL20471169
    • SLZBWFCFGYFQBU-UHFFFAOYSA-N
    • NS00012607
    • 72968-69-5

  • Applications

    Benzoic acid, 2-(ethylideneamino)-, hexyl ester (CAS 72968-69-5) is typically used as an organic synthesis intermediate, enabling production of pharmaceuticals and agrochemicals through its imine-functionalized benzoic core and a hexyl ester that is readily transformed; it also serves as a reactive building block for dye and pigment chemistry and in polymer formulations, where the hexyl ester imparts hydrophobic character and can act as a plasticizer or solvent in coatings, inks, and adhesives; the imine functionality can participate in condensation or crosslinking reactions, supporting resin curing in industrial manufacturing; additionally, the hexyl benzoate moiety may be explored in fragrance chemistry as an aroma intermediate or solvent in formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2596.34
    methanol 2641.43
    isopropanol 1482.15
    water 0.17
    ethyl acetate 3729.03
    n-propanol 2040.62
    acetone 6597.44
    n-butanol 1835.38
    acetonitrile 3599.19
    DMF 8615.53
    toluene 2836.16
    isobutanol 1487.12
    1,4-dioxane 2726.43
    methyl acetate 2918.58
    THF 5195.61
    2-butanone 4058.44
    n-pentanol 893.69
    sec-butanol 1431.52
    n-hexane 104.09
    ethylene glycol 331.0
    NMP 6895.87
    cyclohexane 392.1
    DMSO 7811.47
    n-butyl acetate 1517.93
    n-octanol 257.1
    chloroform 9738.55
    n-propyl acetate 1355.86
    acetic acid 2408.49
    dichloromethane 13551.68
    cyclohexanone 6156.19
    propylene glycol 534.76
    isopropyl acetate 1752.73
    DMAc 5065.37
    2-ethoxyethanol 1212.93
    isopentanol 1349.05
    n-heptane 37.59
    ethyl formate 1795.32
    1,2-dichloroethane 11270.38
    n-hexanol 772.38
    2-methoxyethanol 2920.19
    isobutyl acetate 714.18
    tetrachloromethane 786.41
    n-pentyl acetate 763.94
    transcutol 3607.66
    n-heptanol 273.92
    ethylbenzene 647.23
    MIBK 1369.4
    2-propoxyethanol 1288.86
    tert-butanol 1322.44
    MTBE 1572.29
    2-butoxyethanol 638.63
    propionic acid 1709.0
    o-xylene 878.67
    formic acid 547.64
    diethyl ether 2197.93
    m-xylene 1050.12
    p-xylene 808.34
    chlorobenzene 3973.2
    dimethyl carbonate 1375.34
    n-octane 20.31
    formamide 1385.45
    cyclopentanone 6917.81
    2-pentanone 3406.11
    anisole 1411.47
    cyclopentyl methyl ether 2867.37
    gamma-butyrolactone 6135.05
    1-methoxy-2-propanol 1989.41
    pyridine 6215.73
    3-pentanone 2547.45
    furfural 4504.02
    n-dodecane 18.66
    diethylene glycol 912.24
    diisopropyl ether 422.62
    tert-amyl alcohol 1142.73
    acetylacetone 3504.71
    n-hexadecane 23.3
    acetophenone 1358.5
    methyl propionate 3087.89
    isopentyl acetate 1216.76
    trichloroethylene 17536.82
    n-nonanol 232.26
    cyclohexanol 2122.96
    benzyl alcohol 1194.17
    2-ethylhexanol 405.33
    isooctanol 236.55
    dipropyl ether 508.09
    1,2-dichlorobenzene 2807.83
    ethyl lactate 509.09
    propylene carbonate 2812.77
    n-methylformamide 3215.63
    2-pentanol 1035.38
    n-pentane 114.92
    1-propoxy-2-propanol 828.23
    1-methoxy-2-propyl acetate 1248.89
    2-(2-methoxypropoxy) propanol 533.96
    mesitylene 484.54
    ε-caprolactone 3734.62
    p-cymene 236.48
    epichlorohydrin 9330.52
    1,1,1-trichloroethane 6069.41
    2-aminoethanol 813.59
    morpholine-4-carbaldehyde 3557.4
    sulfolane 7006.88
    2,2,4-trimethylpentane 68.23
    2-methyltetrahydrofuran 3942.39
    n-hexyl acetate 993.53
    isooctane 47.64
    2-(2-butoxyethoxy)ethanol 881.08
    sec-butyl acetate 812.42
    tert-butyl acetate 1494.03
    decalin 132.2
    glycerin 642.41
    diglyme 1925.35
    acrylic acid 1644.16
    isopropyl myristate 304.1
    n-butyric acid 2802.72
    acetyl acetate 1865.36
    di(2-ethylhexyl) phthalate 303.14
    ethyl propionate 1247.23
    nitromethane 5334.54
    1,2-diethoxyethane 1270.49
    benzonitrile 2020.94
    trioctyl phosphate 215.43
    1-bromopropane 4282.82
    gamma-valerolactone 6010.42
    n-decanol 164.51
    triethyl phosphate 328.06
    4-methyl-2-pentanol 426.95
    propionitrile 2376.31
    vinylene carbonate 2468.32
    1,1,2-trichlorotrifluoroethane 3677.36
    DMS 1076.43
    cumene 320.43
    2-octanol 194.99
    2-hexanone 1379.21
    octyl acetate 425.63
    limonene 426.42
    1,2-dimethoxyethane 2198.23
    ethyl orthosilicate 299.16
    tributyl phosphate 304.75
    diacetone alcohol 1347.77
    N,N-dimethylaniline 713.85
    acrylonitrile 3282.8
    aniline 2756.27
    1,3-propanediol 1266.18
    bromobenzene 4848.94
    dibromomethane 8149.62
    1,1,2,2-tetrachloroethane 11766.16
    2-methyl-cyclohexyl acetate 587.27
    tetrabutyl urea 439.07
    diisobutyl methanol 216.79
    2-phenylethanol 871.52
    styrene 1194.17
    dioctyl adipate 463.81
    dimethyl sulfate 2078.3
    ethyl butyrate 818.4
    methyl lactate 1011.75
    butyl lactate 545.04
    diethyl carbonate 526.38
    propanediol butyl ether 582.83
    triethyl orthoformate 444.48
    p-tert-butyltoluene 218.44
    methyl 4-tert-butylbenzoate 646.64
    morpholine 4465.73
    tert-butylamine 748.48
    n-dodecanol 125.78
    dimethoxymethane 3428.58
    ethylene carbonate 2110.68
    cyrene 701.89
    2-ethoxyethyl acetate 1118.67
    2-ethylhexyl acetate 846.09
    1,2,4-trichlorobenzene 3112.22
    4-methylpyridine 6145.16
    dibutyl ether 495.46
    2,6-dimethyl-4-heptanol 216.79
    DEF 4159.22
    dimethyl isosorbide 1138.5
    tetrachloroethylene 5830.76
    eugenol 661.51
    triacetin 786.02
    span 80 530.9
    1,4-butanediol 430.73
    1,1-dichloroethane 8472.82
    2-methyl-1-pentanol 852.53
    methyl formate 2284.39
    2-methyl-1-butanol 1491.64
    n-decane 30.31
    butyronitrile 2631.45
    3,7-dimethyl-1-octanol 318.61
    1-chlorooctane 269.08
    1-chlorotetradecane 93.45
    n-nonane 27.97
    undecane 22.77
    tert-butylcyclohexane 92.54
    cyclooctane 77.66
    cyclopentanol 2052.09
    tetrahydropyran 4279.93
    tert-amyl methyl ether 1081.19
    2,5,8-trioxanonane 1016.34
    1-hexene 577.68
    2-isopropoxyethanol 742.59
    2,2,2-trifluoroethanol 715.95
    methyl butyrate 1907.31

    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