4-(3-Phenylpropyl)pyridine

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  • Identifiers

    CAS number
    2057-49-0

    Molecular formula
    C14H15N

    SMILES
    C1=CC=C(C=C1)CCCC2=CC=NC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 87.82%
    Earthy 62.98%
    Herbal 62.31%
    Metallic 47.8%
    Vegetable 46.21%
    Sweet 41.99%
    Leafy 41.38%
    Fresh 40.14%
    Fatty 39.58%
    Fishy 35.77%

     

    Flavor
    Green 69.0%
    Sweet 35.42%
    Waxy 34.18%
    Floral 33.11%
    Fruity 32.53%
    Herbal 31.29%
    Fatty 31.08%
    Balsam 29.67%
    Rose 29.56%
    Leaf 28.64%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    5.77 (weak acid)

    Molecular weight
    197.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    320°C

    Flash point

    • 146.39 ˚C est.

  • Synonyms

    • 4-(3-Phenylpropyl)pyridine
    • 2057-49-0
    • Pyridine, 4-(3-phenylpropyl)-
    • 4-Phenylpropylpyridine
    • 1-(4-Pyridyl)-3-phenylpropane
    • UNII-YW9Q68EK6B
    • DTXSID5044869
    • EINECS 218-159-1
    • YW9Q68EK6B
    • DTXCID3024869
    • 1-Phenyl-3-(4-pyridyl)propane
    • MFCD00047458
    • 4-(3-phenylpropyl) pyridine
    • SCHEMBL123539
    • (4-(3-phenylpropyl)pyridine)
    • CHEMBL3186973
    • 1-phenyl-3-(4-pyridyl)-propane
    • 4-(3-Phenylpropyl)pyridine, 97%
    • Tox21_301719
    • AKOS015892308
    • SB52325
    • NCGC00256083-01
    • LS-14290
    • CAS-2057-49-0
    • DB-045289
    • CS-0204624
    • NS00013150
    • P0218
    • E78825
    • Q26840907
    • 218-159-1

  • Applications

    4-(3-Phenylpropyl)pyridine (CAS 2057-49-0) is typically used as an organic synthesis intermediate and building block for more complex pyridine-containing compounds. In pharmaceutical and agrochemical development, it is commonly evaluated as a precursor to target molecules or as a scaffolding fragment for structure-activity relationship (SAR) exploration. In catalysis and materials science, the pyridine nitrogen and the hydrophobic 3-phenylpropyl substituent enable its use as a ligand or chelating fragment for transition-metal complexes and as a precursor for pyridine-based functional materials. It may also serve as a template to introduce pyridine functionality in polymer-related applications and advanced materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 199.33
    methanol 244.67
    isopropanol 68.6
    water 0.07
    ethyl acetate 670.94
    n-propanol 152.92
    acetone 283.91
    n-butanol 124.27
    acetonitrile 258.61
    DMF 210.37
    toluene 493.88
    isobutanol 73.7
    1,4-dioxane 1107.56
    methyl acetate 328.74
    THF 749.91
    2-butanone 321.8
    n-pentanol 98.45
    sec-butanol 69.99
    n-hexane 26.67
    ethylene glycol 42.85
    NMP 109.07
    cyclohexane 54.41
    DMSO 520.39
    n-butyl acetate 236.52
    n-octanol 18.7
    chloroform 1087.83
    n-propyl acetate 210.85
    acetic acid 154.18
    dichloromethane 1355.11
    cyclohexanone 371.58
    propylene glycol 50.0
    isopropyl acetate 238.26
    DMAc 272.14
    2-ethoxyethanol 259.97
    isopentanol 94.18
    n-heptane 26.34
    ethyl formate 185.85
    1,2-dichloroethane 1221.2
    n-hexanol 103.87
    2-methoxyethanol 372.63
    isobutyl acetate 124.55
    tetrachloromethane 89.76
    n-pentyl acetate 68.47
    transcutol 1172.69
    n-heptanol 26.82
    ethylbenzene 103.4
    MIBK 145.64
    2-propoxyethanol 251.99
    tert-butanol 76.55
    MTBE 190.48
    2-butoxyethanol 76.3
    propionic acid 118.22
    o-xylene 134.6
    formic acid 55.02
    diethyl ether 745.51
    m-xylene 164.59
    p-xylene 92.28
    chlorobenzene 336.37
    dimethyl carbonate 137.01
    n-octane 6.64
    formamide 107.74
    cyclopentanone 347.74
    2-pentanone 284.83
    anisole 224.22
    cyclopentyl methyl ether 342.16
    gamma-butyrolactone 382.64
    1-methoxy-2-propanol 201.54
    pyridine 876.14
    3-pentanone 323.11
    furfural 364.42
    n-dodecane 4.54
    diethylene glycol 177.7
    diisopropyl ether 97.32
    tert-amyl alcohol 68.84
    acetylacetone 362.67
    n-hexadecane 5.46
    acetophenone 156.14
    methyl propionate 353.14
    isopentyl acetate 191.3
    trichloroethylene 1388.9
    n-nonanol 21.35
    cyclohexanol 105.23
    benzyl alcohol 127.8
    2-ethylhexanol 69.89
    isooctanol 25.36
    dipropyl ether 283.39
    1,2-dichlorobenzene 237.31
    ethyl lactate 58.5
    propylene carbonate 194.32
    n-methylformamide 147.06
    2-pentanol 68.79
    n-pentane 21.66
    1-propoxy-2-propanol 159.87
    1-methoxy-2-propyl acetate 267.01
    2-(2-methoxypropoxy) propanol 116.19
    mesitylene 76.23
    ε-caprolactone 292.18
    p-cymene 51.8
    epichlorohydrin 826.15
    1,1,1-trichloroethane 443.65
    2-aminoethanol 84.46
    morpholine-4-carbaldehyde 298.29
    sulfolane 329.54
    2,2,4-trimethylpentane 12.3
    2-methyltetrahydrofuran 395.81
    n-hexyl acetate 71.95
    isooctane 10.12
    2-(2-butoxyethoxy)ethanol 175.16
    sec-butyl acetate 134.55
    tert-butyl acetate 187.58
    decalin 25.09
    glycerin 81.61
    diglyme 441.54
    acrylic acid 102.26
    isopropyl myristate 41.88
    n-butyric acid 209.57
    acetyl acetate 257.81
    di(2-ethylhexyl) phthalate 43.02
    ethyl propionate 200.44
    nitromethane 392.23
    1,2-diethoxyethane 542.21
    benzonitrile 156.3
    trioctyl phosphate 23.45
    1-bromopropane 493.32
    gamma-valerolactone 498.13
    n-decanol 18.25
    triethyl phosphate 75.07
    4-methyl-2-pentanol 43.7
    propionitrile 212.62
    vinylene carbonate 203.58
    1,1,2-trichlorotrifluoroethane 309.6
    DMS 129.64
    cumene 53.9
    2-octanol 14.54
    2-hexanone 164.22
    octyl acetate 44.9
    limonene 81.2
    1,2-dimethoxyethane 509.35
    ethyl orthosilicate 77.86
    tributyl phosphate 37.85
    diacetone alcohol 130.37
    N,N-dimethylaniline 107.32
    acrylonitrile 240.14
    aniline 287.26
    1,3-propanediol 119.44
    bromobenzene 397.34
    dibromomethane 813.23
    1,1,2,2-tetrachloroethane 927.15
    2-methyl-cyclohexyl acetate 110.25
    tetrabutyl urea 45.81
    diisobutyl methanol 51.42
    2-phenylethanol 114.88
    styrene 174.37
    dioctyl adipate 70.48
    dimethyl sulfate 158.57
    ethyl butyrate 213.69
    methyl lactate 76.74
    butyl lactate 50.01
    diethyl carbonate 132.87
    propanediol butyl ether 46.84
    triethyl orthoformate 139.36
    p-tert-butyltoluene 50.37
    methyl 4-tert-butylbenzoate 87.81
    morpholine 896.63
    tert-butylamine 57.22
    n-dodecanol 16.47
    dimethoxymethane 493.0
    ethylene carbonate 186.05
    cyrene 87.39
    2-ethoxyethyl acetate 180.7
    2-ethylhexyl acetate 150.94
    1,2,4-trichlorobenzene 263.49
    4-methylpyridine 515.72
    dibutyl ether 106.76
    2,6-dimethyl-4-heptanol 51.42
    DEF 324.18
    dimethyl isosorbide 212.32
    tetrachloroethylene 598.07
    eugenol 84.78
    triacetin 117.59
    span 80 76.11
    1,4-butanediol 45.95
    1,1-dichloroethane 589.12
    2-methyl-1-pentanol 87.85
    methyl formate 122.12
    2-methyl-1-butanol 86.82
    n-decane 7.15
    butyronitrile 200.48
    3,7-dimethyl-1-octanol 35.79
    1-chlorooctane 32.04
    1-chlorotetradecane 16.01
    n-nonane 6.61
    undecane 5.46
    tert-butylcyclohexane 19.68
    cyclooctane 19.31
    cyclopentanol 72.36
    tetrahydropyran 764.28
    tert-amyl methyl ether 145.23
    2,5,8-trioxanonane 267.42
    1-hexene 123.12
    2-isopropoxyethanol 143.89
    2,2,2-trifluoroethanol 40.34
    methyl butyrate 222.86

    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