3-Methyl-5-phenylpentanenitrile

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  • Identifiers

    CAS number
    54089-83-7

    Molecular formula
    C12H15N

    SMILES
    CC(CCC1=CC=CC=C1)CC#N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 81.64%
    Green 59.2%
    Citrus 58.33%
    Fresh 54.36%
    Sweet 54.33%
    Lily 45.59%
    Aldehydic 45.3%
    Waxy 44.98%
    Rose 44.12%
    Muguet 42.25%

     

    Flavor
    Mild 19.86%
    Nitrile 19.5%
    Creosote 18.71%
    Delicate 18.61%
    Terpentine 18.48%
    Diterpene 18.36%
    Thymol 18.19%
    Cedarleaf 18.15%
    Oriental 18.05%
    Skunky 18.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.21 (neutral)

    Molecular weight
    173.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    282°C

    Flash point

    • 124.69 ˚C est.

  • Synonyms

    • 3-Methyl-5-phenylpentanenitrile
    • 54089-83-7
    • EINECS 258-969-2
    • Benzenepentanenitrile, beta-methyl-
    • Benzenepentanenitrile, .beta.-methyl-
    • DTXSID8052190
    • hydrocitronitril
    • SCHEMBL112302
    • DTXCID3030761
    • UIHGITHJVWASPE-UHFFFAOYSA-N
    • DB-262426
    • NS00012979
    • 258-969-2

  • Applications

    3-Methyl-5-phenylpentanenitrile (CAS 54089-83-7) is a synthetic intermediate widely used as a building block for the preparation of pharmaceutical and agrochemical candidates. It can be transformed by nitrile reduction to primary amines or by hydrolysis to carboxylic acids to enable further elaboration of complex structures. In fragrance and flavor chemistry, it may serve as a precursor or scaffold for aroma compounds with phenyl-aliphatic character. In the broader realm of fine chemicals and specialty synthesis, it can act as a versatile platform for further nitrile derivatives and functionalization to meet diverse industrial needs. Its exact applications depend on formulation objectives and processing conditions, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1344.75
    methanol 1564.35
    isopropanol 828.28
    water 0.58
    ethyl acetate 2900.05
    n-propanol 1005.1
    acetone 5630.64
    n-butanol 753.94
    acetonitrile 3087.68
    DMF 3430.29
    toluene 766.29
    isobutanol 596.92
    1,4-dioxane 3312.99
    methyl acetate 2394.87
    THF 3152.09
    2-butanone 2832.55
    n-pentanol 530.46
    sec-butanol 535.1
    n-hexane 135.39
    ethylene glycol 348.56
    NMP 1614.23
    cyclohexane 246.52
    DMSO 5276.29
    n-butyl acetate 1304.18
    n-octanol 211.18
    chloroform 3822.0
    n-propyl acetate 1219.18
    acetic acid 1389.27
    dichloromethane 3849.19
    cyclohexanone 2914.71
    propylene glycol 504.18
    isopropyl acetate 1137.85
    DMAc 1799.08
    2-ethoxyethanol 873.05
    isopentanol 495.5
    n-heptane 82.99
    ethyl formate 1244.97
    1,2-dichloroethane 2966.15
    n-hexanol 684.01
    2-methoxyethanol 1552.26
    isobutyl acetate 588.37
    tetrachloromethane 418.66
    n-pentyl acetate 458.07
    transcutol 3587.26
    n-heptanol 210.04
    ethylbenzene 274.74
    MIBK 735.08
    2-propoxyethanol 1061.25
    tert-butanol 783.15
    MTBE 890.74
    2-butoxyethanol 417.74
    propionic acid 1301.8
    o-xylene 271.78
    formic acid 362.81
    diethyl ether 1772.7
    m-xylene 332.75
    p-xylene 354.58
    chlorobenzene 1168.57
    dimethyl carbonate 782.88
    n-octane 26.91
    formamide 737.41
    cyclopentanone 3249.98
    2-pentanone 2013.23
    anisole 744.2
    cyclopentyl methyl ether 1219.69
    gamma-butyrolactone 3059.74
    1-methoxy-2-propanol 1105.06
    pyridine 2597.9
    3-pentanone 1575.03
    furfural 1888.94
    n-dodecane 22.58
    diethylene glycol 772.64
    diisopropyl ether 340.12
    tert-amyl alcohol 451.98
    acetylacetone 2296.8
    n-hexadecane 27.13
    acetophenone 619.58
    methyl propionate 1954.0
    isopentyl acetate 833.78
    trichloroethylene 4248.54
    n-nonanol 180.81
    cyclohexanol 657.9
    benzyl alcohol 456.06
    2-ethylhexanol 336.17
    isooctanol 165.21
    dipropyl ether 750.63
    1,2-dichlorobenzene 801.66
    ethyl lactate 360.73
    propylene carbonate 1366.43
    n-methylformamide 1769.29
    2-pentanol 437.87
    n-pentane 79.66
    1-propoxy-2-propanol 787.04
    1-methoxy-2-propyl acetate 959.95
    2-(2-methoxypropoxy) propanol 405.43
    mesitylene 189.83
    ε-caprolactone 1716.09
    p-cymene 137.47
    epichlorohydrin 2788.0
    1,1,1-trichloroethane 2033.67
    2-aminoethanol 551.98
    morpholine-4-carbaldehyde 1700.71
    sulfolane 2658.22
    2,2,4-trimethylpentane 30.31
    2-methyltetrahydrofuran 1791.3
    n-hexyl acetate 619.56
    isooctane 31.91
    2-(2-butoxyethoxy)ethanol 636.67
    sec-butyl acetate 590.2
    tert-butyl acetate 868.68
    decalin 75.79
    glycerin 529.87
    diglyme 1606.37
    acrylic acid 1074.44
    isopropyl myristate 214.17
    n-butyric acid 1487.69
    acetyl acetate 1421.59
    di(2-ethylhexyl) phthalate 167.33
    ethyl propionate 977.82
    nitromethane 3949.27
    1,2-diethoxyethane 1288.01
    benzonitrile 856.05
    trioctyl phosphate 127.99
    1-bromopropane 1191.25
    gamma-valerolactone 3124.29
    n-decanol 132.6
    triethyl phosphate 235.29
    4-methyl-2-pentanol 217.41
    propionitrile 1649.0
    vinylene carbonate 1349.54
    1,1,2-trichlorotrifluoroethane 1631.31
    DMS 696.98
    cumene 149.04
    2-octanol 129.29
    2-hexanone 1204.82
    octyl acetate 261.92
    limonene 232.27
    1,2-dimethoxyethane 1704.49
    ethyl orthosilicate 224.97
    tributyl phosphate 180.92
    diacetone alcohol 746.18
    N,N-dimethylaniline 311.61
    acrylonitrile 2008.63
    aniline 794.98
    1,3-propanediol 693.31
    bromobenzene 1269.11
    dibromomethane 2285.87
    1,1,2,2-tetrachloroethane 3075.64
    2-methyl-cyclohexyl acetate 397.68
    tetrabutyl urea 215.37
    diisobutyl methanol 181.66
    2-phenylethanol 441.83
    styrene 457.8
    dioctyl adipate 315.04
    dimethyl sulfate 1064.64
    ethyl butyrate 824.43
    methyl lactate 592.84
    butyl lactate 351.99
    diethyl carbonate 498.21
    propanediol butyl ether 430.21
    triethyl orthoformate 454.36
    p-tert-butyltoluene 134.01
    methyl 4-tert-butylbenzoate 339.57
    morpholine 3145.51
    tert-butylamine 445.3
    n-dodecanol 105.26
    dimethoxymethane 1849.52
    ethylene carbonate 1241.07
    cyrene 373.41
    2-ethoxyethyl acetate 756.7
    2-ethylhexyl acetate 607.71
    1,2,4-trichlorobenzene 867.88
    4-methylpyridine 1795.77
    dibutyl ether 490.95
    2,6-dimethyl-4-heptanol 181.66
    DEF 1591.2
    dimethyl isosorbide 671.4
    tetrachloroethylene 1840.23
    eugenol 351.76
    triacetin 635.53
    span 80 343.49
    1,4-butanediol 287.42
    1,1-dichloroethane 2481.62
    2-methyl-1-pentanol 332.8
    methyl formate 1415.28
    2-methyl-1-butanol 417.94
    n-decane 39.39
    butyronitrile 1302.8
    3,7-dimethyl-1-octanol 212.54
    1-chlorooctane 196.12
    1-chlorotetradecane 73.32
    n-nonane 39.42
    undecane 28.86
    tert-butylcyclohexane 60.5
    cyclooctane 64.98
    cyclopentanol 716.93
    tetrahydropyran 2999.45
    tert-amyl methyl ether 436.73
    2,5,8-trioxanonane 870.74
    1-hexene 526.77
    2-isopropoxyethanol 549.32
    2,2,2-trifluoroethanol 428.18
    methyl butyrate 1307.86

    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