4-Isopropylbenzonitrile

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  • Identifiers

    CAS number
    13816-33-6

    Molecular formula
    C10H11N

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

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 73.48%
    Spicy 63.79%
    Herbal 48.49%
    Leafy 37.56%
    Woody 30.1%
    Cortex 29.97%
    Earthy 29.1%
    Phenolic 28.46%
    Dry 25.38%
    Leathery 24.84%

     

    Flavor
    Herbal 27.26%
    Bitter 26.27%
    Woody 23.77%
    Medicinal 23.43%
    Spice 21.83%
    Spicy 21.03%
    Creosote 20.79%
    Cumin 20.35%
    Nitrile 20.2%
    Thymol 20.04%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    6.4 (neutral)

    Molecular weight
    145.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    241°C

    Flash point

    • 121.76 ˚C est.

  • Synonyms

    • 4-Isopropylbenzonitrile
    • 13816-33-6
    • Cuminyl nitrile
    • Benzonitrile, 4-(1-methylethyl)-
    • p-Cyanocumene
    • p-Isopropylbenzonitrile
    • Cuminonitrile
    • Cuminic nitrile
    • BENZONITRILE, p-ISOPROPYL-
    • 4-propan-2-ylbenzonitrile
    • 4-(1-Methylethyl)benzonitrile
    • 4-(propan-2-yl)benzonitrile
    • EINECS 237-492-3
    • UNII-4V31KQF934
    • BRN 1932883
    • CUMINYLNITRILE
    • DTXSID6047440
    • 4V31KQF934
    • MFCD00052966
    • DTXCID4027440
    • 4-09-00-01846 (Beilstein Handbook Reference)
    • p-isopropyl-benzonitrile
    • 4-isopropyl-benzonitrile
    • SCHEMBL87339
    • CHEMBL3560297
    • Benzonitrile,4-(1-methylethyl)-
    • HMS1718B16
    • NAA81633
    • Tox21_302580
    • AKOS001050879
    • NCGC00256669-01
    • TS-01897
    • CAS-13816-33-6
    • CS-0197808
    • NS00012145
    • EN300-07986
    • E82327
    • Q27260542
    • Z56964596
    • 237-492-3
    • Cumin Nitrile

  • Applications

    4-Isopropylbenzonitrile (CAS 13816-33-6) is a para-substituted aromatic nitrile that serves as a general organic synthesis building block. In industry, it is commonly used as an intermediate for pharmaceutical and agrochemical active ingredients; it also serves as a precursor in the production of specialty dyes and pigments; in polymer and plastics chemistry it acts as a starting material for nitrile-containing aromatic monomers and related polymers; and in fragrance applications it may be evaluated as a fragrance intermediate. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 323.6
    methanol 359.04
    isopropanol 176.36
    water 1.65
    ethyl acetate 1190.43
    n-propanol 277.45
    acetone 2014.29
    n-butanol 187.75
    acetonitrile 1246.43
    DMF 2641.45
    toluene 474.32
    isobutanol 158.57
    1,4-dioxane 1446.26
    methyl acetate 1285.7
    THF 2334.61
    2-butanone 1406.93
    n-pentanol 173.06
    sec-butanol 162.04
    n-hexane 55.77
    ethylene glycol 124.41
    NMP 3661.28
    cyclohexane 98.73
    DMSO 3525.11
    n-butyl acetate 716.75
    n-octanol 80.35
    chloroform 2259.82
    n-propyl acetate 629.06
    acetic acid 699.99
    dichloromethane 2856.92
    cyclohexanone 1824.0
    propylene glycol 131.01
    isopropyl acetate 540.21
    DMAc 1671.39
    2-ethoxyethanol 412.71
    isopentanol 155.81
    n-heptane 25.17
    ethyl formate 659.56
    1,2-dichloroethane 2343.59
    n-hexanol 191.84
    2-methoxyethanol 661.29
    isobutyl acetate 284.91
    tetrachloromethane 360.09
    n-pentyl acetate 306.41
    transcutol 2162.13
    n-heptanol 81.16
    ethylbenzene 206.65
    MIBK 378.18
    2-propoxyethanol 472.83
    tert-butanol 212.16
    MTBE 387.56
    2-butoxyethanol 231.17
    propionic acid 545.39
    o-xylene 232.55
    formic acid 356.81
    diethyl ether 654.51
    m-xylene 231.36
    p-xylene 264.84
    chlorobenzene 1219.46
    dimethyl carbonate 668.17
    n-octane 7.1
    formamide 1034.91
    cyclopentanone 3183.21
    2-pentanone 942.94
    anisole 717.7
    cyclopentyl methyl ether 899.38
    gamma-butyrolactone 3499.55
    1-methoxy-2-propanol 437.66
    pyridine 1870.52
    3-pentanone 942.53
    furfural 2511.14
    n-dodecane 4.22
    diethylene glycol 363.69
    diisopropyl ether 157.48
    tert-amyl alcohol 181.81
    acetylacetone 1555.29
    n-hexadecane 5.24
    acetophenone 683.96
    methyl propionate 1006.67
    isopentyl acetate 493.44
    trichloroethylene 4421.19
    n-nonanol 68.71
    cyclohexanol 231.73
    benzyl alcohol 356.54
    2-ethylhexanol 126.39
    isooctanol 64.32
    dipropyl ether 289.15
    1,2-dichlorobenzene 1068.98
    ethyl lactate 219.33
    propylene carbonate 1376.75
    n-methylformamide 1465.7
    2-pentanol 126.15
    n-pentane 32.69
    1-propoxy-2-propanol 326.08
    1-methoxy-2-propyl acetate 752.03
    2-(2-methoxypropoxy) propanol 299.88
    mesitylene 127.85
    ε-caprolactone 1302.33
    p-cymene 102.74
    epichlorohydrin 3145.94
    1,1,1-trichloroethane 1649.55
    2-aminoethanol 211.41
    morpholine-4-carbaldehyde 2101.59
    sulfolane 3894.48
    2,2,4-trimethylpentane 16.48
    2-methyltetrahydrofuran 1506.86
    n-hexyl acetate 413.68
    isooctane 12.95
    2-(2-butoxyethoxy)ethanol 404.79
    sec-butyl acetate 353.93
    tert-butyl acetate 551.53
    decalin 42.36
    glycerin 193.58
    diglyme 1041.3
    acrylic acid 657.53
    isopropyl myristate 118.92
    n-butyric acid 480.94
    acetyl acetate 837.87
    di(2-ethylhexyl) phthalate 130.49
    ethyl propionate 577.29
    nitromethane 3286.84
    1,2-diethoxyethane 668.92
    benzonitrile 718.13
    trioctyl phosphate 84.25
    1-bromopropane 699.37
    gamma-valerolactone 2844.67
    n-decanol 47.52
    triethyl phosphate 200.02
    4-methyl-2-pentanol 74.35
    propionitrile 625.68
    vinylene carbonate 1148.25
    1,1,2-trichlorotrifluoroethane 1584.28
    DMS 737.39
    cumene 113.12
    2-octanol 49.45
    2-hexanone 640.11
    octyl acetate 162.72
    limonene 162.9
    1,2-dimethoxyethane 882.1
    ethyl orthosilicate 181.74
    tributyl phosphate 134.36
    diacetone alcohol 455.86
    N,N-dimethylaniline 350.09
    acrylonitrile 1026.44
    aniline 633.55
    1,3-propanediol 238.37
    bromobenzene 1300.39
    dibromomethane 1593.58
    1,1,2,2-tetrachloroethane 2765.88
    2-methyl-cyclohexyl acetate 295.01
    tetrabutyl urea 169.47
    diisobutyl methanol 69.62
    2-phenylethanol 340.94
    styrene 345.4
    dioctyl adipate 221.67
    dimethyl sulfate 1291.49
    ethyl butyrate 465.6
    methyl lactate 378.55
    butyl lactate 223.97
    diethyl carbonate 320.35
    propanediol butyl ether 225.46
    triethyl orthoformate 287.34
    p-tert-butyltoluene 99.79
    methyl 4-tert-butylbenzoate 300.63
    morpholine 1520.75
    tert-butylamine 132.28
    n-dodecanol 34.87
    dimethoxymethane 1084.76
    ethylene carbonate 891.22
    cyrene 395.98
    2-ethoxyethyl acetate 661.97
    2-ethylhexyl acetate 435.7
    1,2,4-trichlorobenzene 1297.62
    4-methylpyridine 1582.76
    dibutyl ether 178.27
    2,6-dimethyl-4-heptanol 69.62
    DEF 1166.34
    dimethyl isosorbide 729.33
    tetrachloroethylene 1623.22
    eugenol 290.04
    triacetin 513.28
    span 80 220.13
    1,4-butanediol 117.02
    1,1-dichloroethane 1558.99
    2-methyl-1-pentanol 146.46
    methyl formate 1121.86
    2-methyl-1-butanol 146.3
    n-decane 8.43
    butyronitrile 451.13
    3,7-dimethyl-1-octanol 86.95
    1-chlorooctane 78.29
    1-chlorotetradecane 25.0
    n-nonane 8.51
    undecane 5.68
    tert-butylcyclohexane 32.32
    cyclooctane 27.53
    cyclopentanol 378.27
    tetrahydropyran 1152.25
    tert-amyl methyl ether 263.42
    2,5,8-trioxanonane 577.77
    1-hexene 183.42
    2-isopropoxyethanol 260.26
    2,2,2-trifluoroethanol 392.29
    methyl butyrate 713.33

    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