Benzoic acid, 2-((3,5,5-trimethylhexylidene)amino)-, methyl ester

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  • Identifiers

    CAS number
    67801-42-7

    Molecular formula
    C17H25NO2

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

  • Odor profile

    Fragrance
    Floral 61.4%
    Fresh 55.55%
    Green 49.25%
    Citrus 48.18%
    Lily 41.16%
    Woody 39.96%
    Sweet 37.52%
    Neroli 35.91%
    Aldehydic 35.8%
    Dry 30.99%

     

    Flavor
    Herbal 39.26%
    Green 34.62%
    Bitter 33.34%
    Fruity 28.29%
    Woody 27.21%
    Floral 25.39%
    Heather 20.23%
    Broom 20.15%
    Genet 19.93%
    Green pepper 19.78%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    6.3 (neutral)

    Molecular weight
    275.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    361°C

    Flash point

    • 161.3 ˚C est.

  • Synonyms

    • 67801-42-7
    • ISONOMILAT 258 E
    • methyl 2-(3,5,5-trimethylhexylideneamino)benzoate
    • OVO3SUJ88V
    • Benzoic acid, 2-[(3,5,5-trimethylhexylidene)amino]-, methyl ester
    • DTXSID30867345
    • Benzoic acid, 2-((3,5,5-trimethylhexylidene)amino)-, methyl ester
    • UNII-OVO3SUJ88V
    • Isononanal / Methylanthranilate (Schiff base)
    • EINECS 267-162-4
    • Methyl 2-((3,5,5-trimethylhexylidene)amino)benzoate
    • SCHEMBL2497463
    • SCHEMBL18230847
    • DTXCID80815538
    • GDZCMPXAZSTQGM-UHFFFAOYSA-N
    • NS00013005
    • isononanal / methyl anthranilate schiff's base
    • Q27285867
    • methyl (E)-2-((3,5,5-trimethylhexylidene)amino)benzoate
    • Benzoic acid, 2-(3,5,5-trimethylhexylidene)amino-, methyl ester

  • Applications

    Benzoic acid, 2-((3,5,5-trimethylhexylidene)amino)-, methyl ester (CAS 67801-42-7) is primarily used as an organic synthesis intermediate. It serves as a building block for specialty dyes and pigments, and as a functionalized starting material for polymers and coating formulations. The ester and amino/imine functionalities enable further derivatization in pharmaceutical and agrochemical process chemistry, and it can act as a reactive intermediate in adhesive formulations as well as in electronics-related materials and UV photoresist systems. Its real-world use depends on formulation needs and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 865.53
    methanol 631.58
    isopropanol 647.57
    water 0.09
    ethyl acetate 1347.73
    n-propanol 668.24
    acetone 1305.65
    n-butanol 716.2
    acetonitrile 684.92
    DMF 1579.72
    toluene 745.54
    isobutanol 609.64
    1,4-dioxane 1051.08
    methyl acetate 904.78
    THF 2492.59
    2-butanone 1013.76
    n-pentanol 457.58
    sec-butanol 583.71
    n-hexane 84.67
    ethylene glycol 96.17
    NMP 1341.74
    cyclohexane 118.79
    DMSO 1058.38
    n-butyl acetate 807.57
    n-octanol 226.2
    chloroform 2980.53
    n-propyl acetate 577.56
    acetic acid 734.11
    dichloromethane 2535.8
    cyclohexanone 1376.2
    propylene glycol 266.55
    isopropyl acetate 880.49
    DMAc 1212.98
    2-ethoxyethanol 585.21
    isopentanol 696.47
    n-heptane 39.65
    ethyl formate 563.5
    1,2-dichloroethane 1935.41
    n-hexanol 647.97
    2-methoxyethanol 1044.25
    isobutyl acetate 447.16
    tetrachloromethane 277.28
    n-pentyl acetate 421.71
    transcutol 2306.09
    n-heptanol 228.63
    ethylbenzene 278.56
    MIBK 749.92
    2-propoxyethanol 990.3
    tert-butanol 818.02
    MTBE 1010.64
    2-butoxyethanol 478.01
    propionic acid 506.44
    o-xylene 352.6
    formic acid 178.71
    diethyl ether 948.88
    m-xylene 529.02
    p-xylene 335.24
    chlorobenzene 903.34
    dimethyl carbonate 472.65
    n-octane 19.3
    formamide 272.82
    cyclopentanone 1663.22
    2-pentanone 1150.52
    anisole 561.0
    cyclopentyl methyl ether 1325.47
    gamma-butyrolactone 1613.94
    1-methoxy-2-propanol 1025.23
    pyridine 1030.49
    3-pentanone 730.84
    furfural 1127.83
    n-dodecane 15.63
    diethylene glycol 549.58
    diisopropyl ether 312.06
    tert-amyl alcohol 681.72
    acetylacetone 1201.83
    n-hexadecane 18.55
    acetophenone 472.98
    methyl propionate 998.42
    isopentyl acetate 732.67
    trichloroethylene 3370.14
    n-nonanol 207.23
    cyclohexanol 705.13
    benzyl alcohol 458.25
    2-ethylhexanol 343.55
    isooctanol 205.12
    dipropyl ether 368.21
    1,2-dichlorobenzene 724.58
    ethyl lactate 276.21
    propylene carbonate 926.03
    n-methylformamide 638.48
    2-pentanol 548.79
    n-pentane 84.59
    1-propoxy-2-propanol 667.87
    1-methoxy-2-propyl acetate 885.11
    2-(2-methoxypropoxy) propanol 447.42
    mesitylene 283.69
    ε-caprolactone 1144.46
    p-cymene 170.29
    epichlorohydrin 2452.67
    1,1,1-trichloroethane 1752.44
    2-aminoethanol 295.68
    morpholine-4-carbaldehyde 1208.7
    sulfolane 1617.61
    2,2,4-trimethylpentane 56.57
    2-methyltetrahydrofuran 1694.81
    n-hexyl acetate 621.07
    isooctane 48.74
    2-(2-butoxyethoxy)ethanol 687.96
    sec-butyl acetate 475.04
    tert-butyl acetate 911.51
    decalin 68.67
    glycerin 289.67
    diglyme 1125.42
    acrylic acid 420.52
    isopropyl myristate 207.4
    n-butyric acid 938.81
    acetyl acetate 740.07
    di(2-ethylhexyl) phthalate 205.54
    ethyl propionate 520.14
    nitromethane 1285.59
    1,2-diethoxyethane 707.94
    benzonitrile 566.68
    trioctyl phosphate 152.45
    1-bromopropane 1113.48
    gamma-valerolactone 1743.77
    n-decanol 151.49
    triethyl phosphate 189.93
    4-methyl-2-pentanol 348.3
    propionitrile 573.13
    vinylene carbonate 718.14
    1,1,2-trichlorotrifluoroethane 1211.05
    DMS 555.41
    cumene 187.55
    2-octanol 161.89
    2-hexanone 566.7
    octyl acetate 276.2
    limonene 276.44
    1,2-dimethoxyethane 902.84
    ethyl orthosilicate 198.76
    tributyl phosphate 192.69
    diacetone alcohol 886.88
    N,N-dimethylaniline 345.61
    acrylonitrile 654.04
    aniline 704.16
    1,3-propanediol 489.26
    bromobenzene 1029.81
    dibromomethane 1745.4
    1,1,2,2-tetrachloroethane 2714.89
    2-methyl-cyclohexyl acetate 388.8
    tetrabutyl urea 219.72
    diisobutyl methanol 179.2
    2-phenylethanol 519.85
    styrene 361.19
    dioctyl adipate 288.14
    dimethyl sulfate 617.07
    ethyl butyrate 449.07
    methyl lactate 444.76
    butyl lactate 349.42
    diethyl carbonate 268.39
    propanediol butyl ether 471.07
    triethyl orthoformate 291.36
    p-tert-butyltoluene 173.27
    methyl 4-tert-butylbenzoate 397.14
    morpholine 1488.38
    tert-butylamine 484.75
    n-dodecanol 111.96
    dimethoxymethane 1188.8
    ethylene carbonate 640.29
    cyrene 398.75
    2-ethoxyethyl acetate 637.3
    2-ethylhexyl acetate 563.47
    1,2,4-trichlorobenzene 831.62
    4-methylpyridine 1256.48
    dibutyl ether 307.24
    2,6-dimethyl-4-heptanol 179.2
    DEF 1014.51
    dimethyl isosorbide 783.13
    tetrachloroethylene 1306.65
    eugenol 391.25
    triacetin 510.93
    span 80 405.19
    1,4-butanediol 192.16
    1,1-dichloroethane 2007.76
    2-methyl-1-pentanol 472.44
    methyl formate 554.57
    2-methyl-1-butanol 647.1
    n-decane 28.59
    butyronitrile 736.47
    3,7-dimethyl-1-octanol 270.72
    1-chlorooctane 207.4
    1-chlorotetradecane 70.64
    n-nonane 27.33
    undecane 20.43
    tert-butylcyclohexane 66.25
    cyclooctane 43.78
    cyclopentanol 677.66
    tetrahydropyran 1437.34
    tert-amyl methyl ether 698.69
    2,5,8-trioxanonane 667.25
    1-hexene 329.3
    2-isopropoxyethanol 487.06
    2,2,2-trifluoroethanol 245.2
    methyl butyrate 635.65

    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