2,3,4-Trimethylbenzonitrile

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  • Identifiers

    CAS number
    77417-06-2

    Molecular formula
    C10H11N

    SMILES
    CC1=C(C(=C(C=C1)C#N)C)C

  • Odor profile

    Fragrance
    Spicy 37.01%
    Phenolic 36.56%
    Animal 34.01%
    Sweet 31.98%
    Leathery 31.16%
    Floral 30.23%
    Dry 28.99%
    Musty 28.49%
    Smoky 26.76%
    Burnt 25.51%

     

    Flavor
    Bitter 41.11%
    Flat 21.68%
    Very strong 21.5%
    Nitrile 21.15%
    Indole 21.08%
    Soybean 20.75%
    Phenolic 20.38%
    Thymol 19.98%
    Styrene 19.93%
    Shellfish 19.78%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    6.37 (neutral)

    Molecular weight
    145.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    270°C

    Flash point

    • 111.7 ˚C est.

  • Synonyms

    • 2,3,4-Trimethylbenzonitrile
    • 77417-06-2
    • DTXSID30626873
    • trimethylbenzonitrile
    • SCHEMBL3954053
    • DTXCID00577626

  • Applications

    2,3,4-Trimethylbenzonitrile (CAS 77417-06-2) is used primarily as a synthetic intermediate in organic manufacturing. It serves as a building block for specialty chemicals, including aromatic dyes and pigments, pharmaceutical intermediates, and agrochemical candidates. It is also employed as a precursor in polymer and plastics chemistries, as well as a reactive intermediate in coatings and inks formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 251.89
    methanol 302.91
    isopropanol 142.15
    water 3.2
    ethyl acetate 1093.28
    n-propanol 218.86
    acetone 1303.37
    n-butanol 166.29
    acetonitrile 1186.64
    DMF 1527.24
    toluene 367.51
    isobutanol 124.66
    1,4-dioxane 2132.66
    methyl acetate 1046.84
    THF 2473.41
    2-butanone 962.42
    n-pentanol 114.31
    sec-butanol 120.36
    n-hexane 44.19
    ethylene glycol 72.8
    NMP 1640.81
    cyclohexane 111.58
    DMSO 1194.03
    n-butyl acetate 469.01
    n-octanol 74.77
    chloroform 1638.16
    n-propyl acetate 432.98
    acetic acid 355.59
    dichloromethane 2409.79
    cyclohexanone 1413.38
    propylene glycol 52.55
    isopropyl acetate 448.92
    DMAc 860.62
    2-ethoxyethanol 269.82
    isopentanol 117.63
    n-heptane 44.66
    ethyl formate 619.46
    1,2-dichloroethane 1792.96
    n-hexanol 174.31
    2-methoxyethanol 461.56
    isobutyl acetate 211.5
    tetrachloromethane 321.94
    n-pentyl acetate 239.33
    transcutol 799.67
    n-heptanol 87.42
    ethylbenzene 158.24
    MIBK 304.06
    2-propoxyethanol 374.54
    tert-butanol 167.84
    MTBE 292.93
    2-butoxyethanol 188.32
    propionic acid 320.54
    o-xylene 172.82
    formic acid 195.66
    diethyl ether 761.1
    m-xylene 204.58
    p-xylene 214.77
    chlorobenzene 697.29
    dimethyl carbonate 609.82
    n-octane 19.43
    formamide 587.11
    cyclopentanone 2401.53
    2-pentanone 743.82
    anisole 478.77
    cyclopentyl methyl ether 826.65
    gamma-butyrolactone 2705.35
    1-methoxy-2-propanol 278.34
    pyridine 1298.22
    3-pentanone 776.19
    furfural 1429.87
    n-dodecane 13.13
    diethylene glycol 251.27
    diisopropyl ether 161.1
    tert-amyl alcohol 119.22
    acetylacetone 1003.57
    n-hexadecane 16.12
    acetophenone 365.93
    methyl propionate 950.04
    isopentyl acetate 343.36
    trichloroethylene 2533.05
    n-nonanol 73.75
    cyclohexanol 180.56
    benzyl alcohol 187.1
    2-ethylhexanol 109.14
    isooctanol 69.82
    dipropyl ether 295.85
    1,2-dichlorobenzene 616.08
    ethyl lactate 130.4
    propylene carbonate 921.44
    n-methylformamide 922.71
    2-pentanol 98.77
    n-pentane 39.48
    1-propoxy-2-propanol 207.31
    1-methoxy-2-propyl acetate 492.09
    2-(2-methoxypropoxy) propanol 181.19
    mesitylene 128.75
    ε-caprolactone 960.44
    p-cymene 91.07
    epichlorohydrin 2521.76
    1,1,1-trichloroethane 1269.31
    2-aminoethanol 115.21
    morpholine-4-carbaldehyde 1438.87
    sulfolane 2012.38
    2,2,4-trimethylpentane 14.48
    2-methyltetrahydrofuran 1349.41
    n-hexyl acetate 307.94
    isooctane 14.97
    2-(2-butoxyethoxy)ethanol 252.02
    sec-butyl acetate 244.28
    tert-butyl acetate 441.11
    decalin 42.56
    glycerin 84.98
    diglyme 672.02
    acrylic acid 325.69
    isopropyl myristate 125.98
    n-butyric acid 370.16
    acetyl acetate 703.45
    di(2-ethylhexyl) phthalate 103.4
    ethyl propionate 468.17
    nitromethane 1821.01
    1,2-diethoxyethane 485.54
    benzonitrile 415.25
    trioctyl phosphate 82.02
    1-bromopropane 593.42
    gamma-valerolactone 2122.84
    n-decanol 56.66
    triethyl phosphate 159.0
    4-methyl-2-pentanol 58.24
    propionitrile 663.22
    vinylene carbonate 871.8
    1,1,2-trichlorotrifluoroethane 662.82
    DMS 479.62
    cumene 92.49
    2-octanol 57.43
    2-hexanone 368.67
    octyl acetate 158.62
    limonene 139.51
    1,2-dimethoxyethane 750.74
    ethyl orthosilicate 145.56
    tributyl phosphate 105.88
    diacetone alcohol 288.47
    N,N-dimethylaniline 224.63
    acrylonitrile 906.84
    aniline 314.23
    1,3-propanediol 161.27
    bromobenzene 803.23
    dibromomethane 1279.89
    1,1,2,2-tetrachloroethane 1458.13
    2-methyl-cyclohexyl acetate 236.13
    tetrabutyl urea 139.16
    diisobutyl methanol 69.1
    2-phenylethanol 235.54
    styrene 234.52
    dioctyl adipate 185.09
    dimethyl sulfate 823.58
    ethyl butyrate 375.37
    methyl lactate 215.82
    butyl lactate 127.87
    diethyl carbonate 262.33
    propanediol butyl ether 118.11
    triethyl orthoformate 225.63
    p-tert-butyltoluene 91.88
    methyl 4-tert-butylbenzoate 262.13
    morpholine 1571.05
    tert-butylamine 105.63
    n-dodecanol 44.8
    dimethoxymethane 1103.72
    ethylene carbonate 779.12
    cyrene 259.69
    2-ethoxyethyl acetate 455.2
    2-ethylhexyl acetate 293.22
    1,2,4-trichlorobenzene 631.38
    4-methylpyridine 916.56
    dibutyl ether 171.65
    2,6-dimethyl-4-heptanol 69.1
    DEF 811.8
    dimethyl isosorbide 537.82
    tetrachloroethylene 985.16
    eugenol 213.66
    triacetin 322.65
    span 80 148.27
    1,4-butanediol 65.92
    1,1-dichloroethane 1182.1
    2-methyl-1-pentanol 89.45
    methyl formate 920.3
    2-methyl-1-butanol 104.51
    n-decane 22.29
    butyronitrile 457.67
    3,7-dimethyl-1-octanol 72.2
    1-chlorooctane 96.7
    1-chlorotetradecane 41.12
    n-nonane 21.41
    undecane 16.64
    tert-butylcyclohexane 31.86
    cyclooctane 37.11
    cyclopentanol 306.78
    tetrahydropyran 1376.77
    tert-amyl methyl ether 199.75
    2,5,8-trioxanonane 417.78
    1-hexene 127.33
    2-isopropoxyethanol 169.32
    2,2,2-trifluoroethanol 270.48
    methyl butyrate 522.53

    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