2-Phenylhex-2-enenitrile

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  • Identifiers

    CAS number
    6519-09-1

    Molecular formula
    C12H13N

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

    Safety labels

  • Odor profile

    Fragrance
    Floral 78.09%
    Green 76.64%
    Herbal 46.24%
    Leafy 39.76%
    Metallic 39.41%
    Waxy 38.89%
    Fresh 38.87%
    Aldehydic 35.88%
    Spicy 35.84%
    Citrus 33.45%

     

    Flavor
    Bitter 43.89%
    Nitrile 21.92%
    Oriental 20.09%
    Butyric 19.11%
    Styrene 18.72%
    Diterpene 18.48%
    Heather 18.47%
    Lovage 18.43%
    Broom 18.42%
    Low 18.4%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    6.54 (neutral)

    Molecular weight
    171.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    274°C

    Flash point

    • 132.72 ˚C est.

  • Synonyms

    • 6519-09-1
    • 2-phenylhex-2-enenitrile
    • SCHEMBL3174321
    • alpha-Butylidenebenzeneacetonitrile
    • DTXSID601352822
    • 6519-09-1

  • Applications

    2-Phenylhex-2-enenitrile (CAS 6519-09-1) is primarily used as an intermediate in organic synthesis across multiple industries. It serves as a precursor for pharmaceutical and agrochemical intermediates, can act as a building block for fragrance compounds in perfumery, may be employed in the production of specialty polymers or plastics as a monomer or functional precursor, and finds use in coatings, inks, and adhesive formulations as a reactive intermediate.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 865.97
    methanol 926.78
    isopropanol 501.89
    water 0.55
    ethyl acetate 1730.85
    n-propanol 684.12
    acetone 3477.41
    n-butanol 568.73
    acetonitrile 1789.06
    DMF 7465.47
    toluene 811.89
    isobutanol 436.88
    1,4-dioxane 1753.96
    methyl acetate 1687.54
    THF 2344.93
    2-butanone 2046.22
    n-pentanol 331.43
    sec-butanol 377.42
    n-hexane 79.94
    ethylene glycol 306.44
    NMP 3621.63
    cyclohexane 242.51
    DMSO 4246.93
    n-butyl acetate 959.38
    n-octanol 211.29
    chloroform 4110.12
    n-propyl acetate 711.8
    acetic acid 1022.68
    dichloromethane 4811.86
    cyclohexanone 2900.18
    propylene glycol 312.13
    isopropyl acetate 695.7
    DMAc 2571.07
    2-ethoxyethanol 485.21
    isopentanol 350.04
    n-heptane 69.64
    ethyl formate 1128.1
    1,2-dichloroethane 3653.67
    n-hexanol 449.5
    2-methoxyethanol 1211.04
    isobutyl acetate 384.21
    tetrachloromethane 413.47
    n-pentyl acetate 434.67
    transcutol 1656.46
    n-heptanol 181.56
    ethylbenzene 284.76
    MIBK 599.15
    2-propoxyethanol 728.47
    tert-butanol 384.57
    MTBE 432.66
    2-butoxyethanol 354.0
    propionic acid 936.22
    o-xylene 290.5
    formic acid 300.93
    diethyl ether 916.39
    m-xylene 363.98
    p-xylene 323.18
    chlorobenzene 1496.49
    dimethyl carbonate 1029.92
    n-octane 32.27
    formamide 790.52
    cyclopentanone 3543.44
    2-pentanone 1645.61
    anisole 657.51
    cyclopentyl methyl ether 1072.08
    gamma-butyrolactone 3219.05
    1-methoxy-2-propanol 824.73
    pyridine 2851.39
    3-pentanone 1327.04
    furfural 2316.24
    n-dodecane 26.97
    diethylene glycol 578.82
    diisopropyl ether 191.73
    tert-amyl alcohol 271.85
    acetylacetone 1901.6
    n-hexadecane 32.01
    acetophenone 655.16
    methyl propionate 1710.02
    isopentyl acetate 596.57
    trichloroethylene 6190.06
    n-nonanol 172.42
    cyclohexanol 600.02
    benzyl alcohol 477.23
    2-ethylhexanol 238.67
    isooctanol 141.39
    dipropyl ether 423.53
    1,2-dichlorobenzene 1129.26
    ethyl lactate 307.45
    propylene carbonate 1607.81
    n-methylformamide 2409.07
    2-pentanol 310.89
    n-pentane 74.37
    1-propoxy-2-propanol 495.64
    1-methoxy-2-propyl acetate 681.37
    2-(2-methoxypropoxy) propanol 271.06
    mesitylene 204.8
    ε-caprolactone 1675.01
    p-cymene 139.69
    epichlorohydrin 3094.39
    1,1,1-trichloroethane 2238.65
    2-aminoethanol 425.8
    morpholine-4-carbaldehyde 2023.5
    sulfolane 3366.24
    2,2,4-trimethylpentane 27.08
    2-methyltetrahydrofuran 1347.8
    n-hexyl acetate 602.38
    isooctane 26.92
    2-(2-butoxyethoxy)ethanol 432.8
    sec-butyl acetate 376.71
    tert-butyl acetate 576.83
    decalin 72.82
    glycerin 402.0
    diglyme 1094.05
    acrylic acid 995.6
    isopropyl myristate 208.89
    n-butyric acid 1121.81
    acetyl acetate 974.17
    di(2-ethylhexyl) phthalate 165.94
    ethyl propionate 655.17
    nitromethane 3148.37
    1,2-diethoxyethane 644.91
    benzonitrile 930.5
    trioctyl phosphate 138.75
    1-bromopropane 1401.53
    gamma-valerolactone 2935.12
    n-decanol 127.54
    triethyl phosphate 200.78
    4-methyl-2-pentanol 148.44
    propionitrile 1266.73
    vinylene carbonate 1591.2
    1,1,2-trichlorotrifluoroethane 1716.51
    DMS 730.16
    cumene 143.86
    2-octanol 125.62
    2-hexanone 706.24
    octyl acetate 269.72
    limonene 236.41
    1,2-dimethoxyethane 1105.07
    ethyl orthosilicate 174.43
    tributyl phosphate 177.04
    diacetone alcohol 550.49
    N,N-dimethylaniline 339.34
    acrylonitrile 1989.24
    aniline 864.18
    1,3-propanediol 523.98
    bromobenzene 1720.48
    dibromomethane 2713.49
    1,1,2,2-tetrachloroethane 3971.78
    2-methyl-cyclohexyl acetate 307.71
    tetrabutyl urea 266.05
    diisobutyl methanol 136.89
    2-phenylethanol 414.82
    styrene 508.65
    dioctyl adipate 307.83
    dimethyl sulfate 1492.32
    ethyl butyrate 565.7
    methyl lactate 609.59
    butyl lactate 297.27
    diethyl carbonate 370.61
    propanediol butyl ether 339.45
    triethyl orthoformate 301.32
    p-tert-butyltoluene 125.71
    methyl 4-tert-butylbenzoate 356.86
    morpholine 1955.64
    tert-butylamine 225.29
    n-dodecanol 99.97
    dimethoxymethane 2162.5
    ethylene carbonate 1313.71
    cyrene 366.53
    2-ethoxyethyl acetate 596.27
    2-ethylhexyl acetate 464.81
    1,2,4-trichlorobenzene 1191.62
    4-methylpyridine 2170.18
    dibutyl ether 339.97
    2,6-dimethyl-4-heptanol 136.89
    DEF 1903.16
    dimethyl isosorbide 554.34
    tetrachloroethylene 2224.51
    eugenol 360.87
    triacetin 504.11
    span 80 274.71
    1,4-butanediol 201.96
    1,1-dichloroethane 2861.75
    2-methyl-1-pentanol 236.89
    methyl formate 1813.92
    2-methyl-1-butanol 346.69
    n-decane 43.96
    butyronitrile 1073.21
    3,7-dimethyl-1-octanol 175.9
    1-chlorooctane 224.86
    1-chlorotetradecane 84.31
    n-nonane 44.38
    undecane 33.29
    tert-butylcyclohexane 54.25
    cyclooctane 60.81
    cyclopentanol 731.22
    tetrahydropyran 1840.85
    tert-amyl methyl ether 284.51
    2,5,8-trioxanonane 572.98
    1-hexene 311.95
    2-isopropoxyethanol 304.09
    2,2,2-trifluoroethanol 371.1
    methyl butyrate 960.12

    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