2-Phenylpropionitrile

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  • Identifiers

    CAS number
    1823-91-2

    Molecular formula
    C9H9N

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

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 61.9%
    Floral 55.68%
    Spicy 48.5%
    Herbal 38.73%
    Sweet 33.82%
    Leafy 33.16%
    Citrus 32.43%
    Metallic 27.47%
    Fresh 27.43%
    Woody 27.31%

     

    Flavor
    Bitter 31.88%
    Nitrile 20.61%
    Cedarleaf 18.14%
    Oriental 18.01%
    Creosote 17.96%
    Mild 17.83%
    Gooseberry 17.59%
    Bloody 17.57%
    Styrene 17.43%
    Butyric 17.39%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.18 (neutral)

    Molecular weight
    131.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 94.17 ˚C est.

  • Synonyms

    • 2-Phenylpropanenitrile
    • 1823-91-2
    • 2-PHENYLPROPIONITRILE
    • alpha-Methylphenylacetonitrile
    • Hydratroponitrile
    • alpha-Methylbenzyl cyanide
    • Benzeneacetonitrile, alpha-methyl-
    • Benzeneacetonitrile, .alpha.-methyl-
    • MFCD00001871
    • 2-Phenylpropyl nitrile
    • .alpha.-Cyanoethylbenzene
    • EINECS 217-354-9
    • NSC 11264
    • NSC 37485
    • .alpha.-Phenylpropionitrile
    • .alpha.-Phenylethyl cyanide
    • .alpha.-Methylbenzyl cyanide
    • AI3-07025
    • .alpha.-Methylphenylacetonitrile
    • .alpha.-Methylbenzeneacetonitrile
    • DTXSID10870913
    • a-methylbenzylcyanide
    • 2-Phenylpropiononitrile
    • alpha-Phenylpropionitrile
    • alpha-Phenylethyl cyanide
    • Benzeneacetonitrile, ?-methyl-
    • a-methylbenzyl cyanide
    • alpha-Cyanoethylbenzene
    • 2-phenyl propionitrile
    • 2-phenyl-propionitrile
    • |A-Methylbenzyl cyanide
    • alpha-methylbenzylcyanide
    • PhCH(CN)CH3
    • A-Methylphenylacetonitrile
    • METHYLBENZYL CYANIDE
    • alpha -Methylbenzyl cyanide
    • alpha-Methylbenzeneacetonitrile
    • SCHEMBL156029
    • alpha-Methylbenzyl cyanide, 96%
    • DTXCID30818594
    • NSC11264
    • NSC37485
    • NSC-11264
    • NSC-37485
    • AKOS004901366
    • AS-47372
    • SY048472
    • CS-0218001
    • NS00046373
    • P0860
    • EN300-97128
    • F13479

  • Applications

    2-Phenylpropionitrile (CAS 1823-91-2) is a versatile intermediate used in pharmaceutical and agrochemical synthesis; it can be hydrogenated to give the primary amine 2-phenylpropylamine or hydrolyzed to the corresponding acid, 2-phenylpropanoic acid, enabling a range of drug derivatives and agrochemical precursors. It is also employed in fragrance and cosmetic chemistry as a building block for aryl-propyl aroma compounds. Additionally, as a general building block in organic synthesis, it participates in routes to amides and other functionalized derivatives, supporting diversified synthetic workflows.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 970.51
    methanol 1049.83
    isopropanol 628.46
    water 7.16
    ethyl acetate 3367.79
    n-propanol 771.74
    acetone 5525.42
    n-butanol 544.08
    acetonitrile 4362.18
    DMF 4703.35
    toluene 969.56
    isobutanol 477.29
    1,4-dioxane 3928.02
    methyl acetate 3292.81
    THF 3688.1
    2-butanone 3258.28
    n-pentanol 357.23
    sec-butanol 450.72
    n-hexane 124.32
    ethylene glycol 332.11
    NMP 3585.77
    cyclohexane 254.15
    DMSO 5256.29
    n-butyl acetate 1290.79
    n-octanol 261.87
    chloroform 4936.66
    n-propyl acetate 1427.75
    acetic acid 1404.76
    dichloromethane 6386.91
    cyclohexanone 3963.42
    propylene glycol 247.54
    isopropyl acetate 1173.54
    DMAc 2197.9
    2-ethoxyethanol 672.91
    isopentanol 363.9
    n-heptane 97.03
    ethyl formate 1800.62
    1,2-dichloroethane 4848.25
    n-hexanol 474.95
    2-methoxyethanol 1282.11
    isobutyl acetate 618.68
    tetrachloromethane 784.45
    n-pentyl acetate 579.63
    transcutol 2462.95
    n-heptanol 225.73
    ethylbenzene 352.22
    MIBK 781.17
    2-propoxyethanol 821.15
    tert-butanol 582.92
    MTBE 736.22
    2-butoxyethanol 432.36
    propionic acid 1399.35
    o-xylene 360.0
    formic acid 486.24
    diethyl ether 1718.0
    m-xylene 409.08
    p-xylene 449.08
    chlorobenzene 1636.05
    dimethyl carbonate 1344.24
    n-octane 46.58
    formamide 1272.64
    cyclopentanone 5317.88
    2-pentanone 2209.33
    anisole 904.53
    cyclopentyl methyl ether 1633.31
    gamma-butyrolactone 5797.24
    1-methoxy-2-propanol 898.94
    pyridine 3345.9
    3-pentanone 1985.88
    furfural 2790.75
    n-dodecane 36.46
    diethylene glycol 619.78
    diisopropyl ether 335.58
    tert-amyl alcohol 383.85
    acetylacetone 2621.94
    n-hexadecane 43.3
    acetophenone 786.84
    methyl propionate 2535.72
    isopentyl acetate 757.9
    trichloroethylene 6602.15
    n-nonanol 214.46
    cyclohexanol 614.16
    benzyl alcohol 462.12
    2-ethylhexanol 260.59
    isooctanol 174.58
    dipropyl ether 635.09
    1,2-dichlorobenzene 1188.17
    ethyl lactate 348.64
    propylene carbonate 2314.67
    n-methylformamide 2820.83
    2-pentanol 341.79
    n-pentane 100.78
    1-propoxy-2-propanol 554.64
    1-methoxy-2-propyl acetate 848.33
    2-(2-methoxypropoxy) propanol 368.73
    mesitylene 241.78
    ε-caprolactone 2585.39
    p-cymene 158.06
    epichlorohydrin 4569.72
    1,1,1-trichloroethane 3172.22
    2-aminoethanol 413.13
    morpholine-4-carbaldehyde 2682.17
    sulfolane 4678.58
    2,2,4-trimethylpentane 36.28
    2-methyltetrahydrofuran 2698.08
    n-hexyl acetate 785.36
    isooctane 37.46
    2-(2-butoxyethoxy)ethanol 572.34
    sec-butyl acetate 647.58
    tert-butyl acetate 890.96
    decalin 91.2
    glycerin 359.7
    diglyme 1456.58
    acrylic acid 1293.24
    isopropyl myristate 263.8
    n-butyric acid 1427.65
    acetyl acetate 1612.14
    di(2-ethylhexyl) phthalate 188.84
    ethyl propionate 1128.51
    nitromethane 5708.53
    1,2-diethoxyethane 1116.71
    benzonitrile 1140.07
    trioctyl phosphate 164.83
    1-bromopropane 1747.34
    gamma-valerolactone 4270.97
    n-decanol 160.5
    triethyl phosphate 259.1
    4-methyl-2-pentanol 173.07
    propionitrile 2225.13
    vinylene carbonate 2112.31
    1,1,2-trichlorotrifluoroethane 1643.18
    DMS 934.25
    cumene 185.14
    2-octanol 165.13
    2-hexanone 1186.1
    octyl acetate 339.47
    limonene 254.72
    1,2-dimethoxyethane 1612.8
    ethyl orthosilicate 230.79
    tributyl phosphate 215.51
    diacetone alcohol 727.52
    N,N-dimethylaniline 411.17
    acrylonitrile 2959.4
    aniline 846.87
    1,3-propanediol 586.94
    bromobenzene 1846.42
    dibromomethane 3704.55
    1,1,2,2-tetrachloroethane 3971.27
    2-methyl-cyclohexyl acetate 390.76
    tetrabutyl urea 277.5
    diisobutyl methanol 156.98
    2-phenylethanol 439.44
    styrene 583.5
    dioctyl adipate 352.73
    dimethyl sulfate 1861.18
    ethyl butyrate 836.94
    methyl lactate 654.83
    butyl lactate 357.64
    diethyl carbonate 500.25
    propanediol butyl ether 389.95
    triethyl orthoformate 389.53
    p-tert-butyltoluene 145.76
    methyl 4-tert-butylbenzoate 451.2
    morpholine 3213.76
    tert-butylamine 308.82
    n-dodecanol 124.46
    dimethoxymethane 2332.46
    ethylene carbonate 1934.51
    cyrene 427.59
    2-ethoxyethyl acetate 878.34
    2-ethylhexyl acetate 602.85
    1,2,4-trichlorobenzene 1227.59
    4-methylpyridine 2375.81
    dibutyl ether 497.65
    2,6-dimethyl-4-heptanol 156.98
    DEF 2192.89
    dimethyl isosorbide 787.42
    tetrachloroethylene 2483.98
    eugenol 418.24
    triacetin 708.63
    span 80 335.52
    1,4-butanediol 231.11
    1,1-dichloroethane 3977.83
    2-methyl-1-pentanol 257.44
    methyl formate 2548.76
    2-methyl-1-butanol 332.08
    n-decane 59.68
    butyronitrile 1499.68
    3,7-dimethyl-1-octanol 208.04
    1-chlorooctane 273.49
    1-chlorotetradecane 100.42
    n-nonane 62.52
    undecane 45.28
    tert-butylcyclohexane 73.31
    cyclooctane 75.54
    cyclopentanol 920.21
    tetrahydropyran 3093.99
    tert-amyl methyl ether 436.91
    2,5,8-trioxanonane 807.24
    1-hexene 416.14
    2-isopropoxyethanol 445.08
    2,2,2-trifluoroethanol 683.31
    methyl butyrate 1547.38

    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