Benzenebutanenitrile

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  • Identifiers

    CAS number
    2046-18-6

    Molecular formula
    C10H11N

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 78.1%
    Sweet 55.34%
    Fresh 47.1%
    Citrus 46.13%
    Rose 41.22%
    Green 40.22%
    Waxy 39.73%
    Aldehydic 35.26%
    Balsamic 32.7%
    Metallic 32.47%

     

    Flavor
    Mild 23.01%
    Nitrile 20.52%
    Creosote 18.73%
    Gooseberry 18.44%
    Turnup 18.24%
    Penetrating 18.18%
    Skunky 17.99%
    Thymol 17.88%
    Glue 17.8%
    Terpentine 17.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    7.08 (neutral)

    Molecular weight
    145.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    263°C

    Flash point

    • 122.24 ˚C est.

  • Synonyms

    • 4-Phenylbutyronitrile
    • Benzenebutanenitrile
    • 2046-18-6
    • 4-Phenylbutanenitrile
    • (3-Cyanopropyl)benzene
    • Butyronitrile, 4-phenyl-
    • 1-Cyano-3-phenylpropane
    • PNG4BJG1Z6
    • NSC 1853
    • .gamma.-Phenylpropyl cyanide
    • NSC-1853
    • EINECS 218-068-7
    • MFCD00001973
    • AI3-11711
    • DTXSID6062129
    • EC 218-068-7
    • P1025
    • G-phenylpropylcyanide
    • 4-phenyl-butyronitrile
    • UNII-PNG4BJG1Z6
    • 4-Phenylbutyronitrile, 99%
    • SCHEMBL181369
    • DTXCID4036304
    • Butyronitrile, 4-phenyl-(8CI)
    • GAMMA-PHENYLPROPYL CYANIDE
    • NSC1853
    • AKOS000162284
    • AS-75933
    • SY049596
    • CS-0269930
    • NS00001780
    • EN300-37309
    • D92056
    • 218-068-7

  • Applications

    Benzenebutanenitrile (CAS 2046-18-6) is primarily used as an intermediate in organic synthesis. It provides a versatile building block for pharmaceutical and agrochemical intermediates, dyes and pigments, and specialty polymers and coatings. It may also be evaluated as a precursor for fragrance chemistry and other aromatic nitrile derivatives. Depending on formulation and process, it can be employed in various industrial manufacturing settings under appropriate regulatory controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1205.22
    methanol 1821.41
    isopropanol 659.83
    water 1.82
    ethyl acetate 4373.75
    n-propanol 964.72
    acetone 9936.1
    n-butanol 610.09
    acetonitrile 4695.48
    DMF 6766.58
    toluene 1348.58
    isobutanol 534.01
    1,4-dioxane 4777.48
    methyl acetate 4136.41
    THF 5069.58
    2-butanone 4721.14
    n-pentanol 490.31
    sec-butanol 514.06
    n-hexane 154.83
    ethylene glycol 502.61
    NMP 5328.17
    cyclohexane 297.24
    DMSO 15777.17
    n-butyl acetate 1953.45
    n-octanol 243.91
    chloroform 5570.01
    n-propyl acetate 2094.73
    acetic acid 2385.86
    dichloromethane 7507.17
    cyclohexanone 5363.85
    propylene glycol 422.85
    isopropyl acetate 1593.65
    DMAc 3626.9
    2-ethoxyethanol 1070.65
    isopentanol 425.97
    n-heptane 95.6
    ethyl formate 1826.65
    1,2-dichloroethane 6159.52
    n-hexanol 523.22
    2-methoxyethanol 1934.82
    isobutyl acetate 864.59
    tetrachloromethane 792.52
    n-pentyl acetate 792.08
    transcutol 6168.36
    n-heptanol 196.0
    ethylbenzene 428.07
    MIBK 1009.73
    2-propoxyethanol 1124.86
    tert-butanol 696.02
    MTBE 1080.08
    2-butoxyethanol 506.9
    propionic acid 2062.19
    o-xylene 496.41
    formic acid 954.33
    diethyl ether 2327.84
    m-xylene 522.68
    p-xylene 565.85
    chlorobenzene 2418.65
    dimethyl carbonate 1820.15
    n-octane 31.35
    formamide 2514.65
    cyclopentanone 6780.56
    2-pentanone 2965.33
    anisole 1367.34
    cyclopentyl methyl ether 2307.88
    gamma-butyrolactone 7934.82
    1-methoxy-2-propanol 1209.41
    pyridine 5120.2
    3-pentanone 2999.12
    furfural 4353.14
    n-dodecane 22.47
    diethylene glycol 871.86
    diisopropyl ether 451.55
    tert-amyl alcohol 489.47
    acetylacetone 4307.83
    n-hexadecane 27.47
    acetophenone 1193.8
    methyl propionate 3478.82
    isopentyl acetate 1159.97
    trichloroethylene 9514.8
    n-nonanol 202.52
    cyclohexanol 781.57
    benzyl alcohol 669.88
    2-ethylhexanol 339.26
    isooctanol 161.64
    dipropyl ether 988.27
    1,2-dichlorobenzene 1669.4
    ethyl lactate 499.77
    propylene carbonate 2947.49
    n-methylformamide 4155.3
    2-pentanol 391.2
    n-pentane 92.18
    1-propoxy-2-propanol 818.09
    1-methoxy-2-propyl acetate 1449.43
    2-(2-methoxypropoxy) propanol 565.42
    mesitylene 294.23
    ε-caprolactone 3276.03
    p-cymene 197.1
    epichlorohydrin 6013.39
    1,1,1-trichloroethane 3732.48
    2-aminoethanol 652.24
    morpholine-4-carbaldehyde 3985.07
    sulfolane 8278.44
    2,2,4-trimethylpentane 41.03
    2-methyltetrahydrofuran 3434.7
    n-hexyl acetate 1079.08
    isooctane 33.42
    2-(2-butoxyethoxy)ethanol 921.54
    sec-butyl acetate 960.0
    tert-butyl acetate 1296.53
    decalin 111.45
    glycerin 593.71
    diglyme 2400.62
    acrylic acid 2078.72
    isopropyl myristate 302.93
    n-butyric acid 1731.05
    acetyl acetate 2481.17
    di(2-ethylhexyl) phthalate 241.14
    ethyl propionate 1614.43
    nitromethane 10280.69
    1,2-diethoxyethane 2148.12
    benzonitrile 1485.28
    trioctyl phosphate 174.28
    1-bromopropane 1934.98
    gamma-valerolactone 6167.03
    n-decanol 151.04
    triethyl phosphate 386.54
    4-methyl-2-pentanol 196.43
    propionitrile 2104.83
    vinylene carbonate 2645.21
    1,1,2-trichlorotrifluoroethane 2978.48
    DMS 1541.83
    cumene 220.15
    2-octanol 133.5
    2-hexanone 1852.1
    octyl acetate 392.29
    limonene 333.68
    1,2-dimethoxyethane 2453.46
    ethyl orthosilicate 363.85
    tributyl phosphate 285.68
    diacetone alcohol 1024.05
    N,N-dimethylaniline 576.27
    acrylonitrile 3258.55
    aniline 1461.92
    1,3-propanediol 744.8
    bromobenzene 2803.54
    dibromomethane 4084.25
    1,1,2,2-tetrachloroethane 5791.16
    2-methyl-cyclohexyl acetate 614.74
    tetrabutyl urea 378.24
    diisobutyl methanol 192.8
    2-phenylethanol 582.38
    styrene 828.63
    dioctyl adipate 485.01
    dimethyl sulfate 3074.42
    ethyl butyrate 1205.07
    methyl lactate 934.01
    butyl lactate 555.93
    diethyl carbonate 729.76
    propanediol butyl ether 599.08
    triethyl orthoformate 680.96
    p-tert-butyltoluene 178.13
    methyl 4-tert-butylbenzoate 547.22
    morpholine 4340.61
    tert-butylamine 405.48
    n-dodecanol 117.74
    dimethoxymethane 3136.5
    ethylene carbonate 2307.62
    cyrene 575.48
    2-ethoxyethyl acetate 1485.82
    2-ethylhexyl acetate 949.46
    1,2,4-trichlorobenzene 1887.34
    4-methylpyridine 3522.88
    dibutyl ether 755.75
    2,6-dimethyl-4-heptanol 192.8
    DEF 3095.27
    dimethyl isosorbide 1135.87
    tetrachloroethylene 3863.07
    eugenol 534.65
    triacetin 1201.81
    span 80 485.43
    1,4-butanediol 317.96
    1,1-dichloroethane 4293.62
    2-methyl-1-pentanol 365.45
    methyl formate 3312.81
    2-methyl-1-butanol 425.78
    n-decane 43.56
    butyronitrile 1500.25
    3,7-dimethyl-1-octanol 263.6
    1-chlorooctane 265.31
    1-chlorotetradecane 86.92
    n-nonane 45.31
    undecane 29.81
    tert-butylcyclohexane 84.0
    cyclooctane 90.7
    cyclopentanol 1042.37
    tetrahydropyran 3968.94
    tert-amyl methyl ether 637.64
    2,5,8-trioxanonane 1280.89
    1-hexene 568.43
    2-isopropoxyethanol 668.03
    2,2,2-trifluoroethanol 886.95
    methyl butyrate 2098.6

    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