2-(2-Phenylethyl)pyridine

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  • Identifiers

    CAS number
    2116-62-3

    Molecular formula
    C13H13N

    SMILES
    C1=CC=C(C=C1)CCC2=CC=CC=N2

  • Odor profile

    Fragrance
    Green 85.96%
    Earthy 63.73%
    Herbal 62.63%
    Vegetable 51.74%
    Metallic 44.49%
    Leafy 41.91%
    Fresh 38.83%
    Fishy 37.16%
    Floral 37.08%
    Cortex 37.0%

     

    Flavor
    Green 79.54%
    Floral 39.73%
    Herbal 37.14%
    Leaf 35.02%
    Earthy 34.14%
    Fatty 33.56%
    Rose 31.22%
    Waxy 29.98%
    Sweet 29.6%
    Vegetable 28.47%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    5.48 (weak acid)

    Molecular weight
    183.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    293°C

    Flash point

    • 132.79 ˚C est.

  • Synonyms

    • 2-(2-Phenylethyl)pyridine
    • 2-Phenethylpyridine
    • 2116-62-3
    • Pyridine, 2-(2-phenylethyl)-
    • Pyridine, 2-phenethyl-
    • 2-Picoline, alpha-benzyl-
    • 2-Picoline, .alpha.-benzyl-
    • MLS002608432
    • DTXSID0062187
    • EINECS 218-318-5
    • NSC 42666
    • NSC-42666
    • Phenethyl pyridine
    • NSC42666
    • starbld0033543
    • SCHEMBL1760766
    • CHEMBL1189564
    • DTXCID9036436
    • HMS3092B23
    • CAA11662
    • AKOS000279046
    • G24Q87676A
    • SMR001527181
    • DB-289175
    • CS-0224149
    • NS00013142
    • G40121
    • EN300-1179863
    • 218-318-5

  • Applications

    2-(2-Phenylethyl)pyridine (CAS 2116-62-3) is primarily used as a synthetic building block and intermediate for the preparation of more complex heteroaromatic compounds in pharmaceutical and agrochemical research. It serves as a versatile scaffold for structure-activity relationship (SAR) exploration and as a precursor to substituted pyridines in fine chemicals. In catalysis, the pyridine nitrogen together with the aryl side chain can function as a mono-dentate ligand or be elaborated to access ligand libraries for homogeneous metal-catalyzed reactions such as cross-couplings and C-H activation. It is commonly evaluated in medicinal chemistry workflows as a starting point for generating diverse heteroaryl motifs, and in broader industrial research as a building block for target molecules and for materials science studies related to ligand design.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 128.21
    methanol 194.56
    isopropanol 36.66
    water 0.1
    ethyl acetate 473.92
    n-propanol 95.29
    acetone 108.41
    n-butanol 79.04
    acetonitrile 200.45
    DMF 117.63
    toluene 336.26
    isobutanol 42.52
    1,4-dioxane 670.09
    methyl acetate 218.33
    THF 429.27
    2-butanone 189.66
    n-pentanol 70.99
    sec-butanol 43.75
    n-hexane 21.54
    ethylene glycol 33.89
    NMP 74.77
    cyclohexane 31.57
    DMSO 317.84
    n-butyl acetate 188.53
    n-octanol 16.54
    chloroform 994.33
    n-propyl acetate 154.06
    acetic acid 114.15
    dichloromethane 1177.84
    cyclohexanone 209.4
    propylene glycol 38.45
    isopropyl acetate 158.62
    DMAc 215.75
    2-ethoxyethanol 176.29
    isopentanol 58.83
    n-heptane 18.97
    ethyl formate 140.13
    1,2-dichloroethane 849.0
    n-hexanol 70.08
    2-methoxyethanol 233.97
    isobutyl acetate 91.75
    tetrachloromethane 68.48
    n-pentyl acetate 56.56
    transcutol 1052.38
    n-heptanol 20.65
    ethylbenzene 96.63
    MIBK 90.27
    2-propoxyethanol 166.95
    tert-butanol 40.54
    MTBE 95.21
    2-butoxyethanol 59.88
    propionic acid 89.41
    o-xylene 106.64
    formic acid 47.43
    diethyl ether 435.87
    m-xylene 113.25
    p-xylene 82.24
    chlorobenzene 271.54
    dimethyl carbonate 112.71
    n-octane 4.65
    formamide 89.54
    cyclopentanone 201.69
    2-pentanone 162.05
    anisole 213.38
    cyclopentyl methyl ether 181.26
    gamma-butyrolactone 285.25
    1-methoxy-2-propanol 128.02
    pyridine 740.44
    3-pentanone 193.01
    furfural 324.36
    n-dodecane 3.45
    diethylene glycol 126.34
    diisopropyl ether 58.33
    tert-amyl alcohol 43.82
    acetylacetone 239.48
    n-hexadecane 4.07
    acetophenone 143.54
    methyl propionate 253.38
    isopentyl acetate 147.07
    trichloroethylene 1132.19
    n-nonanol 18.79
    cyclohexanol 58.82
    benzyl alcohol 110.41
    2-ethylhexanol 52.8
    isooctanol 19.17
    dipropyl ether 195.65
    1,2-dichlorobenzene 200.77
    ethyl lactate 51.83
    propylene carbonate 152.93
    n-methylformamide 102.24
    2-pentanol 39.68
    n-pentane 14.29
    1-propoxy-2-propanol 110.37
    1-methoxy-2-propyl acetate 196.6
    2-(2-methoxypropoxy) propanol 113.06
    mesitylene 56.64
    ε-caprolactone 193.39
    p-cymene 44.77
    epichlorohydrin 580.32
    1,1,1-trichloroethane 312.88
    2-aminoethanol 64.4
    morpholine-4-carbaldehyde 235.42
    sulfolane 227.17
    2,2,4-trimethylpentane 8.44
    2-methyltetrahydrofuran 217.5
    n-hexyl acetate 64.75
    isooctane 6.34
    2-(2-butoxyethoxy)ethanol 151.7
    sec-butyl acetate 106.2
    tert-butyl acetate 125.75
    decalin 19.99
    glycerin 64.2
    diglyme 377.35
    acrylic acid 88.97
    isopropyl myristate 36.79
    n-butyric acid 150.11
    acetyl acetate 224.3
    di(2-ethylhexyl) phthalate 41.43
    ethyl propionate 167.92
    nitromethane 277.85
    1,2-diethoxyethane 435.95
    benzonitrile 141.97
    trioctyl phosphate 20.2
    1-bromopropane 344.08
    gamma-valerolactone 307.09
    n-decanol 15.25
    triethyl phosphate 69.37
    4-methyl-2-pentanol 27.8
    propionitrile 169.66
    vinylene carbonate 175.5
    1,1,2-trichlorotrifluoroethane 266.79
    DMS 123.71
    cumene 49.35
    2-octanol 11.26
    2-hexanone 113.72
    octyl acetate 39.95
    limonene 62.61
    1,2-dimethoxyethane 354.18
    ethyl orthosilicate 70.87
    tributyl phosphate 34.73
    diacetone alcohol 88.12
    N,N-dimethylaniline 102.21
    acrylonitrile 214.91
    aniline 209.89
    1,3-propanediol 82.34
    bromobenzene 332.85
    dibromomethane 678.89
    1,1,2,2-tetrachloroethane 753.46
    2-methyl-cyclohexyl acetate 97.0
    tetrabutyl urea 42.58
    diisobutyl methanol 38.87
    2-phenylethanol 93.89
    styrene 157.77
    dioctyl adipate 67.2
    dimethyl sulfate 132.83
    ethyl butyrate 177.85
    methyl lactate 63.85
    butyl lactate 46.09
    diethyl carbonate 121.01
    propanediol butyl ether 43.56
    triethyl orthoformate 119.55
    p-tert-butyltoluene 42.04
    methyl 4-tert-butylbenzoate 81.51
    morpholine 510.92
    tert-butylamine 30.45
    n-dodecanol 13.56
    dimethoxymethane 294.91
    ethylene carbonate 146.53
    cyrene 77.91
    2-ethoxyethyl acetate 150.75
    2-ethylhexyl acetate 122.62
    1,2,4-trichlorobenzene 230.99
    4-methylpyridine 374.54
    dibutyl ether 88.01
    2,6-dimethyl-4-heptanol 38.87
    DEF 218.49
    dimethyl isosorbide 195.69
    tetrachloroethylene 479.42
    eugenol 80.23
    triacetin 112.3
    span 80 70.87
    1,4-butanediol 34.15
    1,1-dichloroethane 360.74
    2-methyl-1-pentanol 67.0
    methyl formate 85.02
    2-methyl-1-butanol 56.56
    n-decane 5.4
    butyronitrile 137.98
    3,7-dimethyl-1-octanol 31.02
    1-chlorooctane 25.68
    1-chlorotetradecane 12.66
    n-nonane 4.88
    undecane 4.06
    tert-butylcyclohexane 16.0
    cyclooctane 13.06
    cyclopentanol 41.5
    tetrahydropyran 381.81
    tert-amyl methyl ether 89.18
    2,5,8-trioxanonane 245.75
    1-hexene 89.35
    2-isopropoxyethanol 101.99
    2,2,2-trifluoroethanol 33.57
    methyl butyrate 171.3

    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