Methyl 4-pyridylacetate

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  • Identifiers

    CAS number
    29800-89-3

    Molecular formula
    C8H9NO2

    SMILES
    COC(=O)CC1=CC=NC=C1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 62.25%
    Sweet 46.46%
    Nutty 41.72%
    Floral 41.03%
    Honey 36.77%
    Green 32.6%
    Caramellic 32.42%
    Tobacco 31.85%
    Animal 31.48%
    Musty 30.35%

     

    Flavor
    Sweet 62.79%
    Fruity 60.94%
    Floral 56.6%
    Honey 30.53%
    Strawberry 27.5%
    Oily 26.49%
    Balsam 26.37%
    Grape 26.35%
    Musty 26.25%
    Tropical 26.09%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    5.03 (weak acid)

    Molecular weight
    151.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    245°C

    Flash point

    • 111.71 ˚C est.

  • Synonyms

    • 29800-89-3
    • Methyl 4-pyridylacetate
    • 4-Pyridineacetic acid, methyl ester
    • EINECS 249-856-9
    • DTXSID20183945
    • RefChem:816578
    • DTXCID60106436
    • 249-856-9
    • Methyl 2-(pyridin-4-yl)acetate
    • Methyl 4-Pyridinylacetate
    • methyl pyridin-4-ylacetate
    • methyl 2-pyridin-4-ylacetate
    • MFCD00972014
    • methyl 2-(4-pyridyl)acetate
    • Pyridin-4-yl-acetic acid methyl ester
    • methyl-4-pyridinylacetate
    • Methyl (pyridin-4-yl)acetate
    • SCHEMBL237854
    • Methyl 2-(pyrid-4-yl)acetate
    • Methyl2-(pyridin-4-yl)acetate
    • SCHEMBL6964756
    • EBA80089
    • AKOS009171356
    • PB12720
    • DS-17886
    • SY003565
    • CS-0015139
    • NS00051132
    • EN300-31690
    • 800M893
    • F226132
    • Z331473808
    • 29800-89-3

  • Applications

    Primarily used as an organic synthesis intermediate to introduce a 4-pyridylacetyl moiety into more complex molecules; in medicinal/heterocyclic chemistry it is commonly evaluated as a building block for pyridine-containing drug-like scaffolds; in agrochemical research it serves as a precursor to pyridine-based active ingredients; in fragrance and flavor chemistry it functions as a fragrance intermediate or precursor to aroma compounds that include a pyridine ring; in polymer and materials science it can act as a functionalized monomer or building block for pyridine-containing polymers and surface-modification agents; in coordination chemistry and catalysis it serves as a ligand precursor for metal complexes. Use is typically context-dependent and subject to regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 148.95
    methanol 235.46
    isopropanol 94.06
    water 23.37
    ethyl acetate 43.2
    n-propanol 91.95
    acetone 57.96
    n-butanol 64.9
    acetonitrile 104.58
    DMF 625.71
    toluene 39.11
    isobutanol 64.87
    1,4-dioxane 162.58
    methyl acetate 73.0
    THF 95.62
    2-butanone 59.44
    n-pentanol 43.22
    sec-butanol 65.55
    n-hexane 0.98
    ethylene glycol 115.72
    NMP 300.96
    cyclohexane 2.68
    DMSO 457.95
    n-butyl acetate 16.34
    n-octanol 13.83
    chloroform 129.42
    n-propyl acetate 18.45
    acetic acid 166.51
    dichloromethane 164.18
    cyclohexanone 90.76
    propylene glycol 120.82
    isopropyl acetate 16.6
    DMAc 489.46
    2-ethoxyethanol 121.37
    isopentanol 45.79
    n-heptane 1.58
    ethyl formate 69.11
    1,2-dichloroethane 75.93
    n-hexanol 28.53
    2-methoxyethanol 281.42
    isobutyl acetate 12.06
    tetrachloromethane 15.09
    n-pentyl acetate 12.4
    transcutol 200.72
    n-heptanol 14.6
    ethylbenzene 16.82
    MIBK 19.09
    2-propoxyethanol 70.58
    tert-butanol 92.63
    MTBE 25.0
    2-butoxyethanol 43.17
    propionic acid 106.65
    o-xylene 35.61
    formic acid 259.61
    diethyl ether 20.17
    m-xylene 26.45
    p-xylene 25.49
    chlorobenzene 44.95
    dimethyl carbonate 37.49
    n-octane 0.68
    formamide 345.7
    cyclopentanone 96.72
    2-pentanone 29.34
    anisole 50.5
    cyclopentyl methyl ether 41.6
    gamma-butyrolactone 144.09
    1-methoxy-2-propanol 139.22
    pyridine 175.66
    3-pentanone 28.86
    furfural 215.42
    n-dodecane 0.81
    diethylene glycol 110.31
    diisopropyl ether 4.93
    tert-amyl alcohol 69.46
    acetylacetone 41.49
    n-hexadecane 0.92
    acetophenone 53.22
    methyl propionate 60.74
    isopentyl acetate 16.88
    trichloroethylene 179.98
    n-nonanol 12.64
    cyclohexanol 58.92
    benzyl alcohol 72.87
    2-ethylhexanol 16.64
    isooctanol 12.44
    dipropyl ether 12.34
    1,2-dichlorobenzene 44.92
    ethyl lactate 28.29
    propylene carbonate 70.32
    n-methylformamide 319.96
    2-pentanol 27.3
    n-pentane 1.17
    1-propoxy-2-propanol 41.07
    1-methoxy-2-propyl acetate 30.0
    2-(2-methoxypropoxy) propanol 53.25
    mesitylene 13.19
    ε-caprolactone 73.57
    p-cymene 10.21
    epichlorohydrin 152.55
    1,1,1-trichloroethane 47.8
    2-aminoethanol 170.69
    morpholine-4-carbaldehyde 270.42
    sulfolane 185.68
    2,2,4-trimethylpentane 1.5
    2-methyltetrahydrofuran 69.11
    n-hexyl acetate 19.03
    isooctane 0.82
    2-(2-butoxyethoxy)ethanol 66.45
    sec-butyl acetate 11.84
    tert-butyl acetate 17.75
    decalin 2.45
    glycerin 206.06
    diglyme 125.62
    acrylic acid 127.03
    isopropyl myristate 8.58
    n-butyric acid 86.81
    acetyl acetate 27.32
    di(2-ethylhexyl) phthalate 17.67
    ethyl propionate 22.41
    nitromethane 278.57
    1,2-diethoxyethane 26.41
    benzonitrile 67.29
    trioctyl phosphate 10.07
    1-bromopropane 26.13
    gamma-valerolactone 175.54
    n-decanol 9.85
    triethyl phosphate 17.87
    4-methyl-2-pentanol 14.88
    propionitrile 72.04
    vinylene carbonate 89.35
    1,1,2-trichlorotrifluoroethane 175.96
    DMS 28.28
    cumene 12.69
    2-octanol 8.28
    2-hexanone 20.71
    octyl acetate 12.46
    limonene 13.57
    1,2-dimethoxyethane 135.83
    ethyl orthosilicate 15.49
    tributyl phosphate 12.4
    diacetone alcohol 48.94
    N,N-dimethylaniline 46.44
    acrylonitrile 131.11
    aniline 99.85
    1,3-propanediol 148.4
    bromobenzene 36.2
    dibromomethane 74.11
    1,1,2,2-tetrachloroethane 125.08
    2-methyl-cyclohexyl acetate 20.78
    tetrabutyl urea 21.31
    diisobutyl methanol 9.69
    2-phenylethanol 38.66
    styrene 20.94
    dioctyl adipate 18.43
    dimethyl sulfate 82.15
    ethyl butyrate 19.01
    methyl lactate 64.99
    butyl lactate 22.37
    diethyl carbonate 18.96
    propanediol butyl ether 49.44
    triethyl orthoformate 17.65
    p-tert-butyltoluene 9.36
    methyl 4-tert-butylbenzoate 38.04
    morpholine 215.97
    tert-butylamine 38.51
    n-dodecanol 7.78
    dimethoxymethane 120.43
    ethylene carbonate 59.03
    cyrene 69.7
    2-ethoxyethyl acetate 24.38
    2-ethylhexyl acetate 13.28
    1,2,4-trichlorobenzene 62.04
    4-methylpyridine 144.74
    dibutyl ether 10.3
    2,6-dimethyl-4-heptanol 9.69
    DEF 109.02
    dimethyl isosorbide 70.08
    tetrachloroethylene 84.28
    eugenol 47.39
    triacetin 33.13
    span 80 38.67
    1,4-butanediol 64.73
    1,1-dichloroethane 60.36
    2-methyl-1-pentanol 35.96
    methyl formate 180.52
    2-methyl-1-butanol 49.62
    n-decane 1.15
    butyronitrile 58.3
    3,7-dimethyl-1-octanol 14.02
    1-chlorooctane 5.87
    1-chlorotetradecane 2.94
    n-nonane 0.97
    undecane 0.94
    tert-butylcyclohexane 2.07
    cyclooctane 0.98
    cyclopentanol 68.9
    tetrahydropyran 70.59
    tert-amyl methyl ether 23.19
    2,5,8-trioxanonane 95.86
    1-hexene 6.22
    2-isopropoxyethanol 56.82
    2,2,2-trifluoroethanol 85.51
    methyl butyrate 34.46

    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