Benzoic acid, 2-(nonylideneamino)-, methyl ester

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  • Identifiers

    CAS number
    72894-12-3

    Molecular formula
    C17H25NO2

    SMILES
    CCCCCCCCC=NC1=CC=CC=C1C(=O)OC

  • Odor profile

    Fragrance
    Floral 78.08%
    Sweet 65.5%
    Fresh 65.32%
    Fatty 56.69%
    Waxy 56.43%
    Citrus 50.77%
    Aldehydic 45.25%
    Neroli 44.86%
    Orange 42.89%
    Green 39.97%

     

    Flavor
    Herbal 48.07%
    Fruity 32.03%
    Oily 29.35%
    Waxy 26.9%
    Woody 26.55%
    Green 26.35%
    Floral 25.68%
    Jasmin 25.6%
    Warm 23.96%
    Mild 20.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    6.61 (neutral)

    Molecular weight
    275.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    372°C

    Flash point

    • 176.08 ˚C est.

  • Synonyms

    • Methyl 2-(nonylideneamino)benzoate
    • 72894-12-3
    • Benzoic acid, 2-(nonylideneamino)-, methyl ester
    • 2-(Nonylideneamino)benzoic acid, methyl ester
    • EINECS 276-963-8
    • DTXSID1072630
    • SCHEMBL3504450
    • DTXCID9047382
    • KRMRLVKJOSLHQF-UHFFFAOYSA-N
    • methyl (E)-2-(nonylideneamino)benzoate
    • NS00013034
    • 276-963-8

  • Applications

    Benzoic acid, 2-(nonylideneamino)-, methyl ester (CAS 72894-12-3) is primarily used as an organic synthesis intermediate in the preparation of pharmaceutical and agrochemical compounds. It also serves as a building block for dye and pigment intermediates used in coatings and inks. In polymer and plastics chemistry, it can be employed as a specialty monomer precursor or as a functional linker in formulated polymers. The compound may also form Schiff base ligands and metal complexes for catalysis or materials science applications. Additionally, it can act as a precursor in fragrance or cosmetic chemistry as an odorant intermediate, subject to formulation constraints and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3285.06
    methanol 3013.01
    isopropanol 2270.89
    water 0.07
    ethyl acetate 4929.13
    n-propanol 2988.81
    acetone 7702.51
    n-butanol 2384.74
    acetonitrile 3998.46
    DMF 7877.41
    toluene 3120.82
    isobutanol 2076.84
    1,4-dioxane 3867.1
    methyl acetate 3762.1
    THF 5860.14
    2-butanone 5210.14
    n-pentanol 1193.24
    sec-butanol 2166.47
    n-hexane 94.19
    ethylene glycol 241.31
    NMP 5350.46
    cyclohexane 404.02
    DMSO 7616.65
    n-butyl acetate 1490.88
    n-octanol 242.76
    chloroform 10186.95
    n-propyl acetate 1819.74
    acetic acid 2071.4
    dichloromethane 13515.0
    cyclohexanone 6795.74
    propylene glycol 584.6
    isopropyl acetate 2166.23
    DMAc 4496.23
    2-ethoxyethanol 1718.97
    isopentanol 1628.52
    n-heptane 31.42
    ethyl formate 2116.42
    1,2-dichloroethane 11304.54
    n-hexanol 759.13
    2-methoxyethanol 3626.11
    isobutyl acetate 875.55
    tetrachloromethane 907.38
    n-pentyl acetate 852.32
    transcutol 4052.69
    n-heptanol 285.24
    ethylbenzene 681.16
    MIBK 1518.03
    2-propoxyethanol 1403.67
    tert-butanol 1810.81
    MTBE 2348.37
    2-butoxyethanol 738.21
    propionic acid 1812.5
    o-xylene 966.88
    formic acid 402.64
    diethyl ether 3233.66
    m-xylene 1126.28
    p-xylene 806.32
    chlorobenzene 3697.51
    dimethyl carbonate 1336.89
    n-octane 16.73
    formamide 1171.43
    cyclopentanone 7024.73
    2-pentanone 4192.91
    anisole 1462.48
    cyclopentyl methyl ether 3400.87
    gamma-butyrolactone 6133.65
    1-methoxy-2-propanol 2417.52
    pyridine 6107.27
    3-pentanone 2860.36
    furfural 4091.82
    n-dodecane 14.47
    diethylene glycol 848.18
    diisopropyl ether 506.31
    tert-amyl alcohol 1573.37
    acetylacetone 3851.89
    n-hexadecane 18.03
    acetophenone 1374.2
    methyl propionate 3775.17
    isopentyl acetate 1188.77
    trichloroethylene 16228.92
    n-nonanol 223.09
    cyclohexanol 2555.09
    benzyl alcohol 1196.08
    2-ethylhexanol 389.29
    isooctanol 260.26
    dipropyl ether 565.07
    1,2-dichlorobenzene 2448.3
    ethyl lactate 566.09
    propylene carbonate 2743.17
    n-methylformamide 3523.05
    2-pentanol 1383.52
    n-pentane 111.23
    1-propoxy-2-propanol 898.27
    1-methoxy-2-propyl acetate 1310.29
    2-(2-methoxypropoxy) propanol 504.9
    mesitylene 491.15
    ε-caprolactone 4063.09
    p-cymene 212.44
    epichlorohydrin 9678.55
    1,1,1-trichloroethane 6448.45
    2-aminoethanol 856.26
    morpholine-4-carbaldehyde 3373.93
    sulfolane 6873.55
    2,2,4-trimethylpentane 66.84
    2-methyltetrahydrofuran 4913.46
    n-hexyl acetate 971.23
    isooctane 44.85
    2-(2-butoxyethoxy)ethanol 894.69
    sec-butyl acetate 1037.32
    tert-butyl acetate 1697.71
    decalin 116.75
    glycerin 603.33
    diglyme 2155.4
    acrylic acid 1457.32
    isopropyl myristate 271.83
    n-butyric acid 3266.84
    acetyl acetate 1958.87
    di(2-ethylhexyl) phthalate 262.55
    ethyl propionate 1619.42
    nitromethane 5425.77
    1,2-diethoxyethane 1471.55
    benzonitrile 1871.38
    trioctyl phosphate 179.34
    1-bromopropane 4769.74
    gamma-valerolactone 6562.49
    n-decanol 151.75
    triethyl phosphate 312.69
    4-methyl-2-pentanol 485.4
    propionitrile 2840.27
    vinylene carbonate 2314.31
    1,1,2-trichlorotrifluoroethane 4006.47
    DMS 973.38
    cumene 314.99
    2-octanol 201.3
    2-hexanone 1687.8
    octyl acetate 372.89
    limonene 373.65
    1,2-dimethoxyethane 2649.02
    ethyl orthosilicate 294.39
    tributyl phosphate 251.92
    diacetone alcohol 1558.54
    N,N-dimethylaniline 651.03
    acrylonitrile 3490.72
    aniline 2969.46
    1,3-propanediol 1429.56
    bromobenzene 4347.61
    dibromomethane 8111.9
    1,1,2,2-tetrachloroethane 11958.48
    2-methyl-cyclohexyl acetate 563.79
    tetrabutyl urea 354.67
    diisobutyl methanol 203.18
    2-phenylethanol 807.39
    styrene 1191.6
    dioctyl adipate 418.56
    dimethyl sulfate 1826.14
    ethyl butyrate 863.66
    methyl lactate 1078.44
    butyl lactate 592.64
    diethyl carbonate 522.47
    propanediol butyl ether 650.26
    triethyl orthoformate 467.9
    p-tert-butyltoluene 198.06
    methyl 4-tert-butylbenzoate 626.17
    morpholine 6078.64
    tert-butylamine 985.43
    n-dodecanol 110.43
    dimethoxymethane 3724.33
    ethylene carbonate 2060.83
    cyrene 681.53
    2-ethoxyethyl acetate 1278.7
    2-ethylhexyl acetate 833.02
    1,2,4-trichlorobenzene 2917.74
    4-methylpyridine 5899.11
    dibutyl ether 486.73
    2,6-dimethyl-4-heptanol 203.18
    DEF 4492.66
    dimethyl isosorbide 1056.76
    tetrachloroethylene 5838.91
    eugenol 628.59
    triacetin 795.51
    span 80 503.55
    1,4-butanediol 482.33
    1,1-dichloroethane 9345.82
    2-methyl-1-pentanol 986.68
    methyl formate 2256.45
    2-methyl-1-butanol 1871.18
    n-decane 25.11
    butyronitrile 2953.05
    3,7-dimethyl-1-octanol 292.83
    1-chlorooctane 241.27
    1-chlorotetradecane 76.01
    n-nonane 22.82
    undecane 18.04
    tert-butylcyclohexane 80.77
    cyclooctane 73.02
    cyclopentanol 2405.86
    tetrahydropyran 5918.93
    tert-amyl methyl ether 1441.38
    2,5,8-trioxanonane 1025.24
    1-hexene 624.7
    2-isopropoxyethanol 1035.08
    2,2,2-trifluoroethanol 600.97
    methyl butyrate 2426.31

    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