Ethyl 2-([(3,4-dichloroanilino)carbonyl]amino)-4-methyl-1,3-thiazole-5-carboxylate

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  • Identifiers

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCOC(=O)CCC(C)C

  • Odor profile

    Fragrance
    Fruity 94.19%
    Apple 65.37%
    Green 65.07%
    Herbal 65.02%
    Oily 60.27%
    Winey 56.26%
    Sweet 49.14%
    Fatty 42.25%
    Banana 39.54%
    Pineapple 36.73%

     

    Flavor
    Fruity 74.17%
    Green 67.43%
    Apple 46.99%
    Tropical 44.33%
    Sweet 42.29%
    Pineapple 41.22%
    Waxy 40.56%
    Herbal 39.96%
    Pear 36.84%
    Oily 35.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.1

    pKa est.
    8.23 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    237°C

    Flash point

    • 98.95 ˚C est.

  • Synonyms

    • Hexyl isohexanoate
    • SCHEMBL9151467
    • SGFIFPRTWTUJDX-UHFFFAOYSA-N
    • Ethyl 2-([(3,4-dichloroanilino)carbonyl]amino)-4-methyl-1,3-thiazole-5-carboxylate

  • Applications

    Ethyl 2-([(3,4-dichloroanilino)carbonyl]amino)-4-methyl-1,3-thiazole-5-carboxylate is primarily used as a synthetic intermediate in the preparation of heterocyclic compounds. In pharmaceutical R&D, it serves as a building block for thiazole-containing drug candidates and related medicinal chemistry scaffolds. In agrochemical development, it may be evaluated as an intermediate for pesticides or related agrochemicals based on similar heterocyclic cores. It is also employed in fine chemicals and contract synthesis as a precursor to more complex thiazole derivatives, enabling structure-activity relationship (SAR) exploration. Additionally, it can function as a starting material for the synthesis of functionalized derivatives in academic or industrial research settings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4479.15
    methanol 4467.62
    isopropanol 3670.6
    water 0.18
    ethyl acetate 3370.94
    n-propanol 2981.99
    acetone 4023.67
    n-butanol 3033.43
    acetonitrile 2421.24
    DMF 2911.19
    toluene 1250.79
    isobutanol 2438.81
    1,4-dioxane 3681.95
    methyl acetate 2093.21
    THF 5086.84
    2-butanone 2868.49
    n-pentanol 2131.68
    sec-butanol 2816.14
    n-hexane 765.45
    ethylene glycol 288.74
    NMP 1763.19
    cyclohexane 1033.12
    DMSO 2713.65
    n-butyl acetate 3352.01
    n-octanol 895.97
    chloroform 5017.69
    n-propyl acetate 1953.21
    acetic acid 2016.56
    dichloromethane 4290.02
    cyclohexanone 4175.74
    propylene glycol 660.32
    isopropyl acetate 2307.21
    DMAc 1995.7
    2-ethoxyethanol 1854.44
    isopentanol 2828.36
    n-heptane 314.18
    ethyl formate 1548.98
    1,2-dichloroethane 3227.49
    n-hexanol 2633.74
    2-methoxyethanol 2850.39
    isobutyl acetate 1303.4
    tetrachloromethane 810.32
    n-pentyl acetate 1451.65
    transcutol 5341.79
    n-heptanol 868.38
    ethylbenzene 741.53
    MIBK 1643.12
    2-propoxyethanol 2818.17
    tert-butanol 4030.21
    MTBE 3770.87
    2-butoxyethanol 1425.81
    propionic acid 1487.12
    o-xylene 745.01
    formic acid 410.77
    diethyl ether 3240.83
    m-xylene 831.35
    p-xylene 1009.44
    chlorobenzene 1644.68
    dimethyl carbonate 382.9
    n-octane 122.87
    formamide 586.27
    cyclopentanone 3024.41
    2-pentanone 2717.8
    anisole 1239.57
    cyclopentyl methyl ether 2392.33
    gamma-butyrolactone 2620.62
    1-methoxy-2-propanol 2372.2
    pyridine 3089.77
    3-pentanone 1457.81
    furfural 2178.18
    n-dodecane 80.12
    diethylene glycol 1345.73
    diisopropyl ether 994.59
    tert-amyl alcohol 3053.69
    acetylacetone 2342.56
    n-hexadecane 95.28
    acetophenone 1088.9
    methyl propionate 1515.99
    isopentyl acetate 2922.7
    trichloroethylene 5015.12
    n-nonanol 743.93
    cyclohexanol 2634.49
    benzyl alcohol 1013.37
    2-ethylhexanol 1524.29
    isooctanol 743.3
    dipropyl ether 1672.28
    1,2-dichlorobenzene 1371.95
    ethyl lactate 581.45
    propylene carbonate 1667.01
    n-methylformamide 1257.15
    2-pentanol 2269.59
    n-pentane 483.47
    1-propoxy-2-propanol 2337.39
    1-methoxy-2-propyl acetate 1886.73
    2-(2-methoxypropoxy) propanol 1160.01
    mesitylene 550.91
    ε-caprolactone 3151.4
    p-cymene 480.66
    epichlorohydrin 3663.69
    1,1,1-trichloroethane 3155.75
    2-aminoethanol 917.58
    morpholine-4-carbaldehyde 2167.65
    sulfolane 2407.34
    2,2,4-trimethylpentane 208.63
    2-methyltetrahydrofuran 4121.67
    n-hexyl acetate 1879.67
    isooctane 178.42
    2-(2-butoxyethoxy)ethanol 1675.35
    sec-butyl acetate 1490.14
    tert-butyl acetate 2025.07
    decalin 358.79
    glycerin 596.5
    diglyme 2906.05
    acrylic acid 920.19
    isopropyl myristate 629.71
    n-butyric acid 3284.9
    acetyl acetate 1494.02
    di(2-ethylhexyl) phthalate 521.76
    ethyl propionate 1480.82
    nitromethane 2394.21
    1,2-diethoxyethane 2558.65
    benzonitrile 1619.66
    trioctyl phosphate 383.02
    1-bromopropane 2541.77
    gamma-valerolactone 3639.43
    n-decanol 500.62
    triethyl phosphate 510.0
    4-methyl-2-pentanol 1215.88
    propionitrile 2098.45
    vinylene carbonate 1369.4
    1,1,2-trichlorotrifluoroethane 1994.81
    DMS 915.06
    cumene 510.39
    2-octanol 680.34
    2-hexanone 2034.7
    octyl acetate 745.56
    limonene 881.91
    1,2-dimethoxyethane 3481.59
    ethyl orthosilicate 555.62
    tributyl phosphate 521.88
    diacetone alcohol 1752.8
    N,N-dimethylaniline 791.76
    acrylonitrile 1835.51
    aniline 1276.65
    1,3-propanediol 1628.0
    bromobenzene 1794.33
    dibromomethane 3183.98
    1,1,2,2-tetrachloroethane 4355.84
    2-methyl-cyclohexyl acetate 1114.17
    tetrabutyl urea 609.22
    diisobutyl methanol 785.79
    2-phenylethanol 1221.08
    styrene 1007.89
    dioctyl adipate 836.28
    dimethyl sulfate 515.28
    ethyl butyrate 1717.99
    methyl lactate 619.35
    butyl lactate 954.13
    diethyl carbonate 927.19
    propanediol butyl ether 1180.48
    triethyl orthoformate 1011.51
    p-tert-butyltoluene 471.9
    methyl 4-tert-butylbenzoate 880.81
    morpholine 5207.79
    tert-butylamine 2653.08
    n-dodecanol 360.65
    dimethoxymethane 1611.88
    ethylene carbonate 1376.17
    cyrene 749.21
    2-ethoxyethyl acetate 1521.99
    2-ethylhexyl acetate 2092.28
    1,2,4-trichlorobenzene 1479.33
    4-methylpyridine 3013.12
    dibutyl ether 1475.02
    2,6-dimethyl-4-heptanol 785.79
    DEF 2361.42
    dimethyl isosorbide 1573.04
    tetrachloroethylene 2704.03
    eugenol 901.13
    triacetin 1151.57
    span 80 1162.71
    1,4-butanediol 695.82
    1,1-dichloroethane 3715.42
    2-methyl-1-pentanol 1901.16
    methyl formate 790.89
    2-methyl-1-butanol 2268.25
    n-decane 154.81
    butyronitrile 2984.19
    3,7-dimethyl-1-octanol 1041.76
    1-chlorooctane 636.59
    1-chlorotetradecane 226.1
    n-nonane 166.06
    undecane 107.0
    tert-butylcyclohexane 331.22
    cyclooctane 248.18
    cyclopentanol 2153.21
    tetrahydropyran 5133.0
    tert-amyl methyl ether 2145.78
    2,5,8-trioxanonane 1739.43
    1-hexene 2202.97
    2-isopropoxyethanol 1452.83
    2,2,2-trifluoroethanol 407.07
    methyl butyrate 2282.09

    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