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

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  • Identifiers

    CAS number
    68527-80-0

    Molecular formula
    C14H17NO2

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

  • Odor profile

    Fragrance
    Green 82.01%
    Sweet 51.3%
    Fruity 50.78%
    Fresh 47.94%
    Fatty 43.88%
    Floral 40.67%
    Leafy 39.17%
    Herbal 39.07%
    Spicy 36.66%
    Citrus 32.81%

     

    Flavor
    Fruity 37.21%
    Herbal 35.89%
    Spicy 30.69%
    Floral 30.59%
    Green 28.44%
    Oily 27.66%
    Woody 22.04%
    Warm 21.95%
    Bitter 20.78%
    Heather 20.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.16 (neutral)

    Molecular weight
    231.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 164.67 ˚C est.

  • Synonyms

    • Benzoic acid, 2-(2-hexenylideneamino)-, methyl ester
    • DTXSID6071617
    • 68527-80-0
    • DTXCID8046086
    • NS00064328

  • Applications

    Benzoic acid, 2-(2-hexenylideneamino)-, methyl ester (CAS 68527-80-0) is primarily used as an organic synthesis intermediate in chemical manufacturing. It serves as a building block for the preparation of benzoate-related dyes and pigment precursors, and as a precursor in fragrance and cosmetic ingredient development. It may function as a reactive intermediate in coatings and inks or as a specialty monomer/additive in polymer formulations. In pharmaceutical research, it is encountered as a synthetic intermediate in route development and medicinal chemistry efforts under appropriate controls. Its use is generally governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 438.36
    methanol 405.88
    isopropanol 253.28
    water 0.02
    ethyl acetate 975.51
    n-propanol 381.95
    acetone 1299.16
    n-butanol 376.87
    acetonitrile 679.37
    DMF 2157.19
    toluene 1031.38
    isobutanol 271.23
    1,4-dioxane 803.36
    methyl acetate 800.59
    THF 1325.6
    2-butanone 1062.66
    n-pentanol 238.76
    sec-butanol 316.06
    n-hexane 24.71
    ethylene glycol 66.83
    NMP 1660.93
    cyclohexane 72.85
    DMSO 1767.0
    n-butyl acetate 383.96
    n-octanol 60.47
    chloroform 3068.0
    n-propyl acetate 382.01
    acetic acid 465.93
    dichloromethane 3706.34
    cyclohexanone 1442.37
    propylene glycol 139.13
    isopropyl acetate 427.44
    DMAc 1432.04
    2-ethoxyethanol 398.08
    isopentanol 312.6
    n-heptane 9.56
    ethyl formate 405.89
    1,2-dichloroethane 2925.44
    n-hexanol 208.56
    2-methoxyethanol 823.56
    isobutyl acetate 212.14
    tetrachloromethane 181.49
    n-pentyl acetate 184.92
    transcutol 1236.78
    n-heptanol 77.23
    ethylbenzene 224.4
    MIBK 381.51
    2-propoxyethanol 393.94
    tert-butanol 304.37
    MTBE 397.6
    2-butoxyethanol 197.42
    propionic acid 337.27
    o-xylene 290.85
    formic acid 106.35
    diethyl ether 590.16
    m-xylene 367.46
    p-xylene 244.95
    chlorobenzene 1072.02
    dimethyl carbonate 390.54
    n-octane 5.06
    formamide 282.89
    cyclopentanone 1687.96
    2-pentanone 879.03
    anisole 490.94
    cyclopentyl methyl ether 810.32
    gamma-butyrolactone 1517.76
    1-methoxy-2-propanol 571.35
    pyridine 1646.62
    3-pentanone 661.54
    furfural 1251.57
    n-dodecane 5.4
    diethylene glycol 301.46
    diisopropyl ether 109.66
    tert-amyl alcohol 311.78
    acetylacetone 916.52
    n-hexadecane 6.68
    acetophenone 457.67
    methyl propionate 875.21
    isopentyl acetate 321.03
    trichloroethylene 5161.58
    n-nonanol 59.05
    cyclohexanol 495.14
    benzyl alcohol 397.45
    2-ethylhexanol 117.04
    isooctanol 69.12
    dipropyl ether 130.27
    1,2-dichlorobenzene 768.3
    ethyl lactate 166.06
    propylene carbonate 676.85
    n-methylformamide 681.57
    2-pentanol 245.67
    n-pentane 23.86
    1-propoxy-2-propanol 249.54
    1-methoxy-2-propyl acetate 373.21
    2-(2-methoxypropoxy) propanol 203.99
    mesitylene 153.99
    ε-caprolactone 920.1
    p-cymene 74.86
    epichlorohydrin 2685.01
    1,1,1-trichloroethane 1516.55
    2-aminoethanol 187.58
    morpholine-4-carbaldehyde 1016.84
    sulfolane 1736.43
    2,2,4-trimethylpentane 19.18
    2-methyltetrahydrofuran 969.19
    n-hexyl acetate 244.8
    isooctane 14.75
    2-(2-butoxyethoxy)ethanol 306.2
    sec-butyl acetate 246.09
    tert-butyl acetate 388.04
    decalin 35.58
    glycerin 191.41
    diglyme 638.96
    acrylic acid 352.08
    isopropyl myristate 82.29
    n-butyric acid 543.89
    acetyl acetate 480.41
    di(2-ethylhexyl) phthalate 99.59
    ethyl propionate 355.45
    nitromethane 1200.47
    1,2-diethoxyethane 345.92
    benzonitrile 584.42
    trioctyl phosphate 63.38
    1-bromopropane 1091.11
    gamma-valerolactone 1556.33
    n-decanol 46.33
    triethyl phosphate 107.6
    4-methyl-2-pentanol 119.88
    propionitrile 552.84
    vinylene carbonate 634.11
    1,1,2-trichlorotrifluoroethane 1222.47
    DMS 300.09
    cumene 111.37
    2-octanol 51.71
    2-hexanone 403.74
    octyl acetate 114.5
    limonene 116.11
    1,2-dimethoxyethane 686.94
    ethyl orthosilicate 98.8
    tributyl phosphate 84.87
    diacetone alcohol 412.19
    N,N-dimethylaniline 240.23
    acrylonitrile 820.77
    aniline 868.43
    1,3-propanediol 293.91
    bromobenzene 1330.41
    dibromomethane 2231.34
    1,1,2,2-tetrachloroethane 3549.1
    2-methyl-cyclohexyl acetate 179.59
    tetrabutyl urea 122.1
    diisobutyl methanol 67.22
    2-phenylethanol 296.62
    styrene 387.75
    dioctyl adipate 140.05
    dimethyl sulfate 609.14
    ethyl butyrate 234.01
    methyl lactate 312.43
    butyl lactate 148.35
    diethyl carbonate 166.31
    propanediol butyl ether 168.92
    triethyl orthoformate 139.81
    p-tert-butyltoluene 70.23
    methyl 4-tert-butylbenzoate 201.93
    morpholine 1175.68
    tert-butylamine 172.72
    n-dodecanol 37.15
    dimethoxymethane 1045.22
    ethylene carbonate 496.69
    cyrene 262.79
    2-ethoxyethyl acetate 304.98
    2-ethylhexyl acetate 231.72
    1,2,4-trichlorobenzene 915.61
    4-methylpyridine 1609.92
    dibutyl ether 116.2
    2,6-dimethyl-4-heptanol 67.22
    DEF 1021.23
    dimethyl isosorbide 393.76
    tetrachloroethylene 1604.27
    eugenol 227.43
    triacetin 223.17
    span 80 170.62
    1,4-butanediol 111.51
    1,1-dichloroethane 2206.3
    2-methyl-1-pentanol 256.14
    methyl formate 503.44
    2-methyl-1-butanol 351.28
    n-decane 7.87
    butyronitrile 541.92
    3,7-dimethyl-1-octanol 84.41
    1-chlorooctane 66.91
    1-chlorotetradecane 26.93
    n-nonane 6.8
    undecane 6.38
    tert-butylcyclohexane 27.48
    cyclooctane 18.79
    cyclopentanol 407.03
    tetrahydropyran 1049.35
    tert-amyl methyl ether 304.72
    2,5,8-trioxanonane 378.62
    1-hexene 142.86
    2-isopropoxyethanol 265.28
    2,2,2-trifluoroethanol 143.16
    methyl butyrate 500.07

    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