3-Pyridinecarboxylic acid, 1-phenylethyl ester

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  • Identifiers

    CAS number
    101952-66-3

    Molecular formula
    C14H13NO2

    SMILES
    CC(C1=CC=CC=C1)OC(=O)C2=CN=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Floral 68.71%
    Herbal 59.05%
    Green 58.08%
    Balsamic 49.57%
    Fruity 47.84%
    Sweet 37.38%
    Woody 30.62%
    Leafy 27.72%
    Jasmin 27.44%
    Earthy 26.18%

     

    Flavor
    Herbal 47.26%
    Bitter 45.76%
    Fruity 40.51%
    Balsam 37.34%
    Sweet 35.07%
    Floral 34.56%
    Green 28.32%
    Musty 27.37%
    Oily 26.95%
    Tobacco 23.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    5.05 (weak acid)

    Molecular weight
    227.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    350°C

    Flash point

    • 161.19 ˚C est.

  • Synonyms

    • 101952-66-3
    • RefChem:1068689
    • 3-Pyridinecarboxylic acid, 1-phenylethyl ester
    • alpha-Methylbenzyl nicotinate
    • 1-phenylethyl pyridine-3-carboxylate
    • BRN 0182611
    • NICOTINIC ACID, alpha-METHYLBENZYL ESTER
    • 4-22-00-00366 (Beilstein Handbook Reference)
    • DTXSID60906897
    • 101952-66-3

  • Applications

    3-Pyridinecarboxylic acid, 1-phenylethyl ester (CAS 101952-66-3) is mainly used as a synthetic intermediate in pharmaceutical research for accessing nicotinate derivatives and for building heteroaryl ester frameworks; it serves as a starting material in medicinal chemistry to introduce the nicotinic acid moiety onto diverse scaffolds and to enable subsequent ester or cross-coupling transformations. In industrial R&D, it is evaluated as a versatile building block for generating nicotinate-containing compounds and libraries used in method development and SAR exploration. In fragrance and cosmetics, it may be explored as a specialty odorant precursor or fragrance-related intermediate, particularly when pyridine-containing motifs are desired, subject to formulation constraints. In polymer and materials chemistry, it can function as a precursor for further functionalization to incorporate pyridine rings into small molecules or macromolecules through esterification or cross-coupling, enabling exploration of pyridine-containing materials. Use is typically limited to research and development contexts and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 146.19
    methanol 216.24
    isopropanol 68.43
    water 0.33
    ethyl acetate 246.55
    n-propanol 113.61
    acetone 245.83
    n-butanol 108.16
    acetonitrile 259.72
    DMF 540.11
    toluene 242.2
    isobutanol 86.22
    1,4-dioxane 308.36
    methyl acetate 224.55
    THF 325.29
    2-butanone 259.27
    n-pentanol 81.42
    sec-butanol 82.49
    n-hexane 3.04
    ethylene glycol 31.43
    NMP 303.39
    cyclohexane 7.77
    DMSO 450.22
    n-butyl acetate 134.67
    n-octanol 20.66
    chloroform 890.66
    n-propyl acetate 136.85
    acetic acid 201.65
    dichloromethane 1027.92
    cyclohexanone 352.01
    propylene glycol 39.96
    isopropyl acetate 107.62
    DMAc 578.22
    2-ethoxyethanol 143.25
    isopentanol 103.27
    n-heptane 2.77
    ethyl formate 145.29
    1,2-dichloroethane 785.97
    n-hexanol 70.59
    2-methoxyethanol 260.37
    isobutyl acetate 81.11
    tetrachloromethane 32.33
    n-pentyl acetate 56.52
    transcutol 662.44
    n-heptanol 31.02
    ethylbenzene 76.24
    MIBK 110.82
    2-propoxyethanol 137.32
    tert-butanol 94.55
    MTBE 93.56
    2-butoxyethanol 82.2
    propionic acid 135.43
    o-xylene 89.97
    formic acid 85.0
    diethyl ether 158.41
    m-xylene 93.68
    p-xylene 86.97
    chlorobenzene 281.37
    dimethyl carbonate 117.06
    n-octane 1.35
    formamide 224.51
    cyclopentanone 364.31
    2-pentanone 196.34
    anisole 162.35
    cyclopentyl methyl ether 150.7
    gamma-butyrolactone 419.36
    1-methoxy-2-propanol 156.7
    pyridine 550.63
    3-pentanone 167.32
    furfural 412.56
    n-dodecane 1.92
    diethylene glycol 118.92
    diisopropyl ether 26.76
    tert-amyl alcohol 89.24
    acetylacetone 217.23
    n-hexadecane 2.25
    acetophenone 162.01
    methyl propionate 198.5
    isopentyl acetate 109.98
    trichloroethylene 1284.59
    n-nonanol 21.31
    cyclohexanol 105.12
    benzyl alcohol 140.22
    2-ethylhexanol 45.11
    isooctanol 28.19
    dipropyl ether 48.64
    1,2-dichlorobenzene 204.86
    ethyl lactate 60.95
    propylene carbonate 215.09
    n-methylformamide 241.99
    2-pentanol 59.41
    n-pentane 2.42
    1-propoxy-2-propanol 86.89
    1-methoxy-2-propyl acetate 125.39
    2-(2-methoxypropoxy) propanol 97.83
    mesitylene 43.95
    ε-caprolactone 247.37
    p-cymene 31.62
    epichlorohydrin 696.65
    1,1,1-trichloroethane 290.06
    2-aminoethanol 77.45
    morpholine-4-carbaldehyde 290.89
    sulfolane 387.44
    2,2,4-trimethylpentane 4.45
    2-methyltetrahydrofuran 208.79
    n-hexyl acetate 71.04
    isooctane 3.13
    2-(2-butoxyethoxy)ethanol 134.62
    sec-butyl acetate 87.41
    tert-butyl acetate 96.59
    decalin 8.17
    glycerin 69.84
    diglyme 299.19
    acrylic acid 138.4
    isopropyl myristate 30.86
    n-butyric acid 185.28
    acetyl acetate 137.65
    di(2-ethylhexyl) phthalate 41.69
    ethyl propionate 119.46
    nitromethane 442.03
    1,2-diethoxyethane 144.89
    benzonitrile 197.06
    trioctyl phosphate 24.99
    1-bromopropane 238.79
    gamma-valerolactone 401.54
    n-decanol 17.63
    triethyl phosphate 49.85
    4-methyl-2-pentanol 38.88
    propionitrile 214.16
    vinylene carbonate 234.72
    1,1,2-trichlorotrifluoroethane 296.57
    DMS 101.55
    cumene 40.6
    2-octanol 17.55
    2-hexanone 131.89
    octyl acetate 39.79
    limonene 42.53
    1,2-dimethoxyethane 262.04
    ethyl orthosilicate 45.16
    tributyl phosphate 34.2
    diacetone alcohol 116.93
    N,N-dimethylaniline 87.82
    acrylonitrile 317.82
    aniline 235.05
    1,3-propanediol 109.09
    bromobenzene 297.48
    dibromomethane 577.57
    1,1,2,2-tetrachloroethane 805.61
    2-methyl-cyclohexyl acetate 73.42
    tetrabutyl urea 48.03
    diisobutyl methanol 27.46
    2-phenylethanol 105.27
    styrene 120.54
    dioctyl adipate 56.43
    dimethyl sulfate 170.59
    ethyl butyrate 99.28
    methyl lactate 86.49
    butyl lactate 55.25
    diethyl carbonate 75.6
    propanediol butyl ether 63.84
    triethyl orthoformate 63.27
    p-tert-butyltoluene 28.63
    methyl 4-tert-butylbenzoate 86.74
    morpholine 335.4
    tert-butylamine 50.1
    n-dodecanol 14.83
    dimethoxymethane 273.67
    ethylene carbonate 181.68
    cyrene 104.01
    2-ethoxyethyl acetate 100.96
    2-ethylhexyl acetate 83.55
    1,2,4-trichlorobenzene 232.6
    4-methylpyridine 436.64
    dibutyl ether 38.95
    2,6-dimethyl-4-heptanol 27.46
    DEF 258.97
    dimethyl isosorbide 165.71
    tetrachloroethylene 430.68
    eugenol 96.39
    triacetin 89.41
    span 80 64.9
    1,4-butanediol 42.23
    1,1-dichloroethane 471.98
    2-methyl-1-pentanol 87.95
    methyl formate 185.57
    2-methyl-1-butanol 98.2
    n-decane 2.47
    butyronitrile 191.5
    3,7-dimethyl-1-octanol 30.29
    1-chlorooctane 18.52
    1-chlorotetradecane 9.2
    n-nonane 1.95
    undecane 2.11
    tert-butylcyclohexane 6.89
    cyclooctane 2.24
    cyclopentanol 85.53
    tetrahydropyran 274.81
    tert-amyl methyl ether 74.11
    2,5,8-trioxanonane 189.92
    1-hexene 32.07
    2-isopropoxyethanol 97.27
    2,2,2-trifluoroethanol 75.43
    methyl butyrate 169.04

    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