4-Benzylpyridine

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  • Identifiers

    CAS number
    2116-65-6

    Molecular formula
    C12H11N

    SMILES
    C1=CC=C(C=C1)CC2=CC=NC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 86.83%
    Earthy 59.24%
    Herbal 55.86%
    Sweet 53.91%
    Metallic 48.05%
    Leafy 43.19%
    Animal 41.97%
    Vegetable 38.42%
    Floral 37.88%
    Fishy 37.55%

     

    Flavor
    Green 64.26%
    Sweet 50.96%
    Floral 42.51%
    Rose 38.27%
    Honey 33.75%
    Balsam 32.42%
    Herbal 32.08%
    Waxy 30.87%
    Fruity 30.29%
    Plastic 29.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    5.75 (weak acid)

    Molecular weight
    169.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    290°C

    Flash point

    • 128.88 ˚C est.

  • Synonyms

    • 4-BENZYLPYRIDINE
    • 2116-65-6
    • Pyridine, 4-(phenylmethyl)-
    • gamma-Benzylpyridine
    • 1P29GQM0OH
    • DTXSID5062188
    • NSC-8075
    • RefChem:97987
    • DTXCID4036437
    • 218-319-0
    • Pyridine, 4-benzyl-
    • 4-Benzyl-pyridine
    • Ba 33216
    • .gamma.-Benzylpyridine
    • 4-(phenylmethyl)pyridine
    • MFCD00006443
    • CHEMBL357322
    • ?-Benzylpyridine
    • Pheniramine EP Impurity B
    • 4-benzyl pyridine
    • 3QO
    • NSC 8075
    • EINECS 218-319-0
    • BRN 0115831
    • AI3-19229
    • 4-Benzylpyridine, 98%
    • UNII-1P29GQM0OH
    • phenyl-(4-pyridinyl)methane
    • WLN: T6NJ D1R
    • SCHEMBL61635
    • SCHEMBL432308
    • SCHEMBL1451843
    • SCHEMBL2311117
    • SCHEMBL7015159
    • SCHEMBL8182895
    • NSC8075
    • HMS3749K07
    • Pheniramine Maleate EP Impurity B
    • CS-B1740
    • BDBM50123254
    • EBC-65150
    • AKOS000119387
    • FB45781
    • AS-56750
    • DB-045504
    • B0437
    • NS00026801
    • ST50406347
    • EN300-20244
    • D88648
    • 5-20-07-00561 (Beilstein Handbook Reference)
    • A815178
    • PHENIRAMINE MALEATE IMPURITY B [EP IMPURITY]
    • Q27252702
    • Z104477464
    • InChI=1/C12H11N/c1-2-4-11(5-3-1)10-12-6-8-13-9-7-12/h1-9H,10H
    • Pheniramine Maleate Imp. B (EP); Pheniramine Imp. B (EP); 4-Benzylpyridine; Pheniramine Maleate Impurity B; Pheniramine Impurity B
    • 2116-65-6

  • Applications

    4-Benzylpyridine is commonly used as a versatile building block and intermediate in organic synthesis, enabling the preparation of 4-substituted pyridine derivatives for pharmaceutical research and library development. It also serves as a coordinating ligand or precursor in organometallic catalysis and coordination chemistry, supporting cross-coupling and other catalytic transformations. In pharmaceutical research, it provides a heteroaryl scaffold that can be elaborated into drug-like compounds and is often evaluated for structure–activity relationships. In polymer and materials science, it is employed to introduce pyridine functionality into monomers and polymers, enabling functionalization and potential incorporation into advanced materials. It may also be used in coatings, inks, or formulation work where pyridine-containing motifs aid binding or catalytic activity.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 297.78
    methanol 243.2
    isopropanol 127.28
    water 0.22
    ethyl acetate 726.48
    n-propanol 252.88
    acetone 539.6
    n-butanol 163.02
    acetonitrile 444.8
    DMF 352.22
    toluene 503.05
    isobutanol 124.46
    1,4-dioxane 996.62
    methyl acetate 530.16
    THF 793.02
    2-butanone 595.1
    n-pentanol 128.71
    sec-butanol 138.45
    n-hexane 18.2
    ethylene glycol 96.99
    NMP 240.57
    cyclohexane 32.42
    DMSO 914.76
    n-butyl acetate 289.42
    n-octanol 35.96
    chloroform 1007.41
    n-propyl acetate 262.05
    acetic acid 271.02
    dichloromethane 1126.5
    cyclohexanone 494.8
    propylene glycol 129.53
    isopropyl acetate 242.94
    DMAc 387.8
    2-ethoxyethanol 300.9
    isopentanol 117.92
    n-heptane 24.56
    ethyl formate 293.3
    1,2-dichloroethane 1053.39
    n-hexanol 139.31
    2-methoxyethanol 504.99
    isobutyl acetate 140.34
    tetrachloromethane 89.82
    n-pentyl acetate 87.81
    transcutol 1479.71
    n-heptanol 44.83
    ethylbenzene 135.83
    MIBK 170.45
    2-propoxyethanol 305.92
    tert-butanol 123.75
    MTBE 183.59
    2-butoxyethanol 112.2
    propionic acid 260.9
    o-xylene 164.71
    formic acid 91.93
    diethyl ether 481.34
    m-xylene 186.9
    p-xylene 124.21
    chlorobenzene 388.63
    dimethyl carbonate 200.98
    n-octane 5.7
    formamide 202.93
    cyclopentanone 577.2
    2-pentanone 405.16
    anisole 307.83
    cyclopentyl methyl ether 382.56
    gamma-butyrolactone 694.02
    1-methoxy-2-propanol 282.98
    pyridine 1111.34
    3-pentanone 408.9
    furfural 598.99
    n-dodecane 4.62
    diethylene glycol 245.93
    diisopropyl ether 82.0
    tert-amyl alcohol 113.72
    acetylacetone 417.93
    n-hexadecane 5.46
    acetophenone 221.59
    methyl propionate 497.92
    isopentyl acetate 213.61
    trichloroethylene 1556.72
    n-nonanol 36.83
    cyclohexanol 138.36
    benzyl alcohol 193.33
    2-ethylhexanol 94.23
    isooctanol 39.37
    dipropyl ether 267.03
    1,2-dichlorobenzene 253.45
    ethyl lactate 92.15
    propylene carbonate 300.49
    n-methylformamide 305.19
    2-pentanol 98.46
    n-pentane 14.28
    1-propoxy-2-propanol 214.14
    1-methoxy-2-propyl acetate 293.68
    2-(2-methoxypropoxy) propanol 156.98
    mesitylene 81.74
    ε-caprolactone 405.29
    p-cymene 64.27
    epichlorohydrin 1069.02
    1,1,1-trichloroethane 459.32
    2-aminoethanol 176.09
    morpholine-4-carbaldehyde 439.02
    sulfolane 588.49
    2,2,4-trimethylpentane 11.25
    2-methyltetrahydrofuran 533.49
    n-hexyl acetate 108.88
    isooctane 8.43
    2-(2-butoxyethoxy)ethanol 236.93
    sec-butyl acetate 150.15
    tert-butyl acetate 188.94
    decalin 22.5
    glycerin 174.16
    diglyme 548.19
    acrylic acid 244.77
    isopropyl myristate 50.76
    n-butyric acid 306.88
    acetyl acetate 267.15
    di(2-ethylhexyl) phthalate 55.44
    ethyl propionate 250.68
    nitromethane 689.54
    1,2-diethoxyethane 466.08
    benzonitrile 232.19
    trioctyl phosphate 31.61
    1-bromopropane 365.06
    gamma-valerolactone 660.44
    n-decanol 29.42
    triethyl phosphate 84.12
    4-methyl-2-pentanol 55.48
    propionitrile 343.08
    vinylene carbonate 302.16
    1,1,2-trichlorotrifluoroethane 497.84
    DMS 174.44
    cumene 68.84
    2-octanol 24.59
    2-hexanone 214.68
    octyl acetate 60.34
    limonene 90.06
    1,2-dimethoxyethane 495.08
    ethyl orthosilicate 81.98
    tributyl phosphate 47.05
    diacetone alcohol 176.19
    N,N-dimethylaniline 146.03
    acrylonitrile 429.6
    aniline 431.57
    1,3-propanediol 180.73
    bromobenzene 433.08
    dibromomethane 639.67
    1,1,2,2-tetrachloroethane 978.18
    2-methyl-cyclohexyl acetate 126.47
    tetrabutyl urea 60.04
    diisobutyl methanol 58.69
    2-phenylethanol 168.1
    styrene 216.65
    dioctyl adipate 87.64
    dimethyl sulfate 248.6
    ethyl butyrate 233.91
    methyl lactate 141.44
    butyl lactate 73.45
    diethyl carbonate 149.35
    propanediol butyl ether 90.82
    triethyl orthoformate 138.02
    p-tert-butyltoluene 57.23
    methyl 4-tert-butylbenzoate 116.96
    morpholine 935.9
    tert-butylamine 77.63
    n-dodecanol 24.53
    dimethoxymethane 484.98
    ethylene carbonate 247.33
    cyrene 132.22
    2-ethoxyethyl acetate 198.42
    2-ethylhexyl acetate 167.46
    1,2,4-trichlorobenzene 310.97
    4-methylpyridine 635.56
    dibutyl ether 118.8
    2,6-dimethyl-4-heptanol 58.69
    DEF 391.79
    dimethyl isosorbide 261.56
    tetrachloroethylene 590.64
    eugenol 113.34
    triacetin 149.01
    span 80 106.32
    1,4-butanediol 74.74
    1,1-dichloroethane 563.3
    2-methyl-1-pentanol 112.09
    methyl formate 250.26
    2-methyl-1-butanol 124.09
    n-decane 7.44
    butyronitrile 258.38
    3,7-dimethyl-1-octanol 55.52
    1-chlorooctane 39.51
    1-chlorotetradecane 17.28
    n-nonane 7.03
    undecane 5.62
    tert-butylcyclohexane 19.74
    cyclooctane 13.53
    cyclopentanol 135.92
    tetrahydropyran 687.57
    tert-amyl methyl ether 147.97
    2,5,8-trioxanonane 329.09
    1-hexene 105.6
    2-isopropoxyethanol 174.13
    2,2,2-trifluoroethanol 78.85
    methyl butyrate 289.29

    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