Methyl 2-(2-benzylideneheptylideneamino)benzoate

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  • Identifiers

    CAS number
    68527-78-6

    Molecular formula
    C22H25NO2

    SMILES
    CCCCCC(=CC1=CC=CC=C1)C=NC2=CC=CC=C2C(=O)OC

  • Odor profile

    Fragrance
    Floral 80.31%
    Fresh 64.39%
    Green 57.54%
    Sweet 55.92%
    Waxy 43.91%
    Fruity 43.64%
    Citrus 41.16%
    Neroli 39.91%
    Fatty 39.38%
    Aldehydic 39.37%

     

    Flavor
    Bitter 36.94%
    Herbal 29.3%
    Balsam 20.91%
    Fruity 20.68%
    Heather 19.67%
    Genet 19.26%
    Broom 19.26%
    Nitrile 18.92%
    Lovage 18.72%
    Oriental 18.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.9

    pKa est.
    6.48 (neutral)

    Molecular weight
    335.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    450°C

    Flash point

    • 214.13 ˚C est.

  • Synonyms

    • 68527-78-6
    • SERINGONE 50
    • DTXSID1071616
    • NS00011959
    • alpha-amyl cinnamylidene / methyl anthranilate schiff's base

  • Applications

    Methyl 2-(2-benzylideneheptylideneamino)benzoate (CAS 68527-78-6) is primarily used as a synthetic intermediate in organic synthesis and as a starting point for dye and pigment chemistry; it is commonly evaluated as a colorant precursor for coatings, inks, and plastics, enabling hue development through conjugated aryl-amine systems; its extended conjugation makes it of interest for functional materials research, including organic electronics and photonic applications such as dye-based absorbers or light-manipulating components; in polymer formulations it can act as a specialty colorant additive or building block for color-containing polymers, with use governed by formulation requirements and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 205.94
    methanol 161.81
    isopropanol 126.75
    water 0.01
    ethyl acetate 794.04
    n-propanol 259.25
    acetone 914.23
    n-butanol 232.55
    acetonitrile 322.77
    DMF 1068.67
    toluene 1055.91
    isobutanol 181.17
    1,4-dioxane 592.96
    methyl acetate 612.31
    THF 1401.68
    2-butanone 939.52
    n-pentanol 175.01
    sec-butanol 229.82
    n-hexane 13.92
    ethylene glycol 17.13
    NMP 1123.75
    cyclohexane 42.93
    DMSO 777.42
    n-butyl acetate 247.55
    n-octanol 36.37
    chloroform 3114.7
    n-propyl acetate 309.14
    acetic acid 223.68
    dichloromethane 3771.52
    cyclohexanone 1263.43
    propylene glycol 62.2
    isopropyl acetate 339.47
    DMAc 1274.32
    2-ethoxyethanol 277.07
    isopentanol 186.75
    n-heptane 6.48
    ethyl formate 267.64
    1,2-dichloroethane 2767.44
    n-hexanol 114.3
    2-methoxyethanol 436.58
    isobutyl acetate 166.15
    tetrachloromethane 136.28
    n-pentyl acetate 156.71
    transcutol 875.06
    n-heptanol 50.44
    ethylbenzene 199.05
    MIBK 319.6
    2-propoxyethanol 254.99
    tert-butanol 130.16
    MTBE 244.73
    2-butoxyethanol 148.32
    propionic acid 225.92
    o-xylene 272.06
    formic acid 47.75
    diethyl ether 448.39
    m-xylene 315.53
    p-xylene 199.05
    chlorobenzene 1029.84
    dimethyl carbonate 317.78
    n-octane 3.52
    formamide 141.04
    cyclopentanone 1509.42
    2-pentanone 770.29
    anisole 418.07
    cyclopentyl methyl ether 722.12
    gamma-butyrolactone 1196.83
    1-methoxy-2-propanol 335.12
    pyridine 1510.05
    3-pentanone 633.4
    furfural 949.75
    n-dodecane 3.16
    diethylene glycol 127.41
    diisopropyl ether 71.3
    tert-amyl alcohol 180.68
    acetylacetone 732.83
    n-hexadecane 3.92
    acetophenone 411.65
    methyl propionate 764.69
    isopentyl acetate 207.73
    trichloroethylene 4595.61
    n-nonanol 39.22
    cyclohexanol 316.96
    benzyl alcohol 331.01
    2-ethylhexanol 72.77
    isooctanol 50.48
    dipropyl ether 115.42
    1,2-dichlorobenzene 709.47
    ethyl lactate 128.23
    propylene carbonate 521.05
    n-methylformamide 388.87
    2-pentanol 157.91
    n-pentane 14.16
    1-propoxy-2-propanol 170.57
    1-methoxy-2-propyl acetate 308.7
    2-(2-methoxypropoxy) propanol 145.56
    mesitylene 104.29
    ε-caprolactone 771.68
    p-cymene 56.34
    epichlorohydrin 2625.85
    1,1,1-trichloroethane 1264.43
    2-aminoethanol 74.04
    morpholine-4-carbaldehyde 705.86
    sulfolane 1201.69
    2,2,4-trimethylpentane 11.24
    2-methyltetrahydrofuran 891.16
    n-hexyl acetate 177.33
    isooctane 6.98
    2-(2-butoxyethoxy)ethanol 218.48
    sec-butyl acetate 202.96
    tert-butyl acetate 282.48
    decalin 20.96
    glycerin 75.86
    diglyme 506.84
    acrylic acid 210.05
    isopropyl myristate 58.27
    n-butyric acid 378.81
    acetyl acetate 340.68
    di(2-ethylhexyl) phthalate 71.74
    ethyl propionate 304.96
    nitromethane 681.18
    1,2-diethoxyethane 296.47
    benzonitrile 446.72
    trioctyl phosphate 41.36
    1-bromopropane 1089.0
    gamma-valerolactone 1419.9
    n-decanol 28.67
    triethyl phosphate 82.51
    4-methyl-2-pentanol 75.64
    propionitrile 362.72
    vinylene carbonate 456.12
    1,1,2-trichlorotrifluoroethane 909.45
    DMS 242.71
    cumene 82.47
    2-octanol 33.46
    2-hexanone 332.54
    octyl acetate 80.4
    limonene 85.86
    1,2-dimethoxyethane 470.82
    ethyl orthosilicate 78.33
    tributyl phosphate 55.01
    diacetone alcohol 284.77
    N,N-dimethylaniline 192.86
    acrylonitrile 501.7
    aniline 749.56
    1,3-propanediol 130.61
    bromobenzene 1232.5
    dibromomethane 2144.41
    1,1,2,2-tetrachloroethane 3141.17
    2-methyl-cyclohexyl acetate 135.6
    tetrabutyl urea 80.17
    diisobutyl methanol 42.31
    2-phenylethanol 214.43
    styrene 339.27
    dioctyl adipate 107.74
    dimethyl sulfate 416.62
    ethyl butyrate 185.3
    methyl lactate 217.03
    butyl lactate 117.44
    diethyl carbonate 121.4
    propanediol butyl ether 113.08
    triethyl orthoformate 116.27
    p-tert-butyltoluene 50.11
    methyl 4-tert-butylbenzoate 168.84
    morpholine 938.74
    tert-butylamine 72.81
    n-dodecanol 21.48
    dimethoxymethane 761.63
    ethylene carbonate 361.43
    cyrene 199.34
    2-ethoxyethyl acetate 286.19
    2-ethylhexyl acetate 162.69
    1,2,4-trichlorobenzene 850.2
    4-methylpyridine 1435.76
    dibutyl ether 81.01
    2,6-dimethyl-4-heptanol 42.31
    DEF 809.54
    dimethyl isosorbide 298.3
    tetrachloroethylene 1375.96
    eugenol 176.8
    triacetin 188.01
    span 80 121.35
    1,4-butanediol 50.66
    1,1-dichloroethane 1973.32
    2-methyl-1-pentanol 179.22
    methyl formate 284.1
    2-methyl-1-butanol 240.12
    n-decane 5.23
    butyronitrile 359.45
    3,7-dimethyl-1-octanol 50.25
    1-chlorooctane 44.8
    1-chlorotetradecane 16.52
    n-nonane 4.66
    undecane 3.94
    tert-butylcyclohexane 14.83
    cyclooctane 9.76
    cyclopentanol 278.97
    tetrahydropyran 913.85
    tert-amyl methyl ether 225.11
    2,5,8-trioxanonane 270.06
    1-hexene 106.98
    2-isopropoxyethanol 190.03
    2,2,2-trifluoroethanol 66.46
    methyl butyrate 411.17

    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