Methyl pyridyl ketone

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  • Identifiers

    CAS number
    350-03-8

    Molecular formula
    C7H7NO

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

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Nutty 77.67%
    Sweet 73.1%
    Roasted 54.3%
    Woody 52.23%
    Tobacco 50.9%
    Coumarinic 49.38%
    Burnt 48.37%
    Almond 47.28%
    Phenolic 45.39%
    Hay 44.57%

     

    Flavor
    Sweet 79.65%
    Woody 59.37%
    Nutty 55.53%
    Hawthorn 53.19%
    Tobacco 48.16%
    Almond 46.12%
    Phenolic 39.76%
    Caramel 37.96%
    Dry 36.22%
    Vanilla 35.15%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    4.96 (weak acid)

    Molecular weight
    121.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Melting point expt.

    • 13.5 °C

    Boiling point

    • 228.00 to 230.00 °C. @ 760.00 mm Hg

    Flash point

    • 87.79 ˚C est.

    Solubility expt.

    • Soluble in acids,alcohol, ether, and water
    • Soluble (in ethanol)

  • Synonyms

    • 3-ACETYLPYRIDINE
    • 350-03-8
    • 1-(pyridin-3-yl)ethanone
    • 1-pyridin-3-ylethanone
    • 1-(3-Pyridinyl)ethanone
    • 3-Acetopyridine
    • Methyl 3-pyridyl ketone
    • Ethanone, 1-(3-pyridinyl)-
    • Methyl pyridyl ketone
    • 1-(pyridin-3-yl)ethan-1-one
    • Ketone, methyl 3-pyridyl
    • Pyridine, 3-acetyl-
    • 3-acetyl pyridine
    • 3-Pyridyl methyl ketone
    • beta-Acetylpyridine
    • 1-(3-Pyridenyl)ethanone
    • .beta.-Acetylpyridine
    • 1-(3-pyridyl)ethanone
    • FEMA No. 3424
    • C7H7NO
    • NSC 761
    • Methyl .beta.-pyridyl ketone
    • 1-pyridin-3-yl-ethanone
    • 3-acetyl-pyridine
    • EINECS 206-496-7
    • MFCD00006396
    • BRN 0107751
    • DTXSID7044421
    • AI3-50031
    • NSC-761
    • 00QT8FX306
    • PYRIDINE,3-ACETYL
    • 1-(3-pyridinyl)-ethanone
    • 3-ACETYLPYRIDINE [FCC]
    • 3-ACETYLPYRIDINE [FHFI]
    • DTXCID5024421
    • 3-PYRIDINYL METHYL KETONE
    • METHYL PYRIDYL KETONE [MI]
    • 5-21-07-00394 (Beilstein Handbook Reference)
    • 1-(Pyridin-3-yl)ethan-1-one (3-Acetylpyridine)
    • 3-(acetyl) pyridine
    • MP SILICA TLC
    • UNII-00QT8FX306
    • 3-acetylpridine
    • Imatinib Mesilate Imp. H (EP); 1-(Pyridin-3-yl)ethan-1-one; 3-Acetylpyridine; Imatinib Mesilate Impurity H; Imatinib Impurity H
    • beta -acetylpyridine
    • Imatinib Impurity H
    • 3-Acetylpyridine, 98%
    • Methyl beta-pyridyl ketone
    • Methyl beta -pyridyl ketone
    • SCHEMBL1699
    • WLN: T6NJ CV1
    • NCIOpen2_001469
    • 1-(pyridin-3-yl) ethanone
    • Nicotinamidase Inhibitor, 24
    • NSC761
    • CHEMBL3187172
    • 1-(3-Pyridinyl)ethanone, 9CI
    • BDBM92857
    • FEMA 3424
    • 3-Acetylpyridine, >=98%, FG
    • CHEBI:166501
    • BCP30667
    • Tox21_302119
    • STL185599
    • 3-Acetylpyridine, analytical standard
    • AKOS000119797
    • AB00750
    • AC-5339
    • CS-W008604
    • PS-5322
    • NCGC00255769-01
    • CAS-350-03-8
    • DB-013183
    • A0112
    • NS00018665
    • EN300-19608
    • 1-(3-pyridinyl)ethanone; Methyl 3-pyridyl ketone
    • AE-641/00369001
    • Q27231372
    • F2108-0105
    • Z104474436
    • Imatinib impurity H, EuropePharmacopoeia (EP) Reference Standard
    • InChI=1/C7H7NO/c1-6(9)7-3-2-4-8-5-7/h2-5H,1H
    • 1-(3-Pyridinyl)ethanone pound>>Methyl 3-pyridyl ketone pound>>1-(pyridin-3-yl)ethanone

  • Applications

    3-Acetylpyridine (CAS 350-03-8) is an aromatic organic compound bearing an acetyl carbonyl substituent on a pyridine ring and finds versatile applications as a pharmaceutical intermediate (notably for preparing vitamin B3 derivatives, NAD/NADH analogues, anti-inflammatory and antimicrobial agents), a trace smoky-nutty flavor additive in food technology, a precursor in the synthesis of agrochemicals and plant-growth regulators, a component of metal-corrosion-inhibiting formulations, a ligand in coordination chemistry for designing catalytically active metal complexes, and a building block for the development of conductive polymeric materials and advanced chemical sensors.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 404.42
    methanol 574.02
    isopropanol 312.96
    water 40.25
    ethyl acetate 253.13
    n-propanol 332.01
    acetone 384.48
    n-butanol 237.69
    acetonitrile 368.9
    DMF 985.19
    toluene 127.29
    isobutanol 256.34
    1,4-dioxane 505.3
    methyl acetate 311.53
    THF 377.2
    2-butanone 321.91
    n-pentanol 170.04
    sec-butanol 256.12
    n-hexane 16.31
    ethylene glycol 199.51
    NMP 696.72
    cyclohexane 13.1
    DMSO 666.68
    n-butyl acetate 70.12
    n-octanol 70.16
    chloroform 642.56
    n-propyl acetate 100.64
    acetic acid 308.8
    dichloromethane 602.51
    cyclohexanone 323.89
    propylene glycol 175.85
    isopropyl acetate 114.37
    DMAc 725.63
    2-ethoxyethanol 280.53
    isopentanol 162.54
    n-heptane 10.61
    ethyl formate 189.64
    1,2-dichloroethane 316.58
    n-hexanol 114.26
    2-methoxyethanol 505.47
    isobutyl acetate 67.79
    tetrachloromethane 108.89
    n-pentyl acetate 66.95
    transcutol 453.14
    n-heptanol 63.68
    ethylbenzene 59.44
    MIBK 123.99
    2-propoxyethanol 211.47
    tert-butanol 268.61
    MTBE 162.9
    2-butoxyethanol 133.14
    propionic acid 297.79
    o-xylene 97.06
    formic acid 221.26
    diethyl ether 179.84
    m-xylene 94.79
    p-xylene 85.81
    chlorobenzene 159.55
    dimethyl carbonate 128.18
    n-octane 5.96
    formamide 293.42
    cyclopentanone 412.75
    2-pentanone 219.81
    anisole 163.51
    cyclopentyl methyl ether 208.24
    gamma-butyrolactone 476.64
    1-methoxy-2-propanol 339.38
    pyridine 330.47
    3-pentanone 190.99
    furfural 419.19
    n-dodecane 6.43
    diethylene glycol 229.94
    diisopropyl ether 44.84
    tert-amyl alcohol 220.13
    acetylacetone 231.25
    n-hexadecane 7.1
    acetophenone 151.2
    methyl propionate 254.78
    isopentyl acetate 68.23
    trichloroethylene 562.26
    n-nonanol 59.62
    cyclohexanol 167.57
    benzyl alcohol 138.93
    2-ethylhexanol 63.07
    isooctanol 55.72
    dipropyl ether 59.98
    1,2-dichlorobenzene 143.95
    ethyl lactate 83.26
    propylene carbonate 210.55
    n-methylformamide 500.66
    2-pentanol 145.29
    n-pentane 15.56
    1-propoxy-2-propanol 126.73
    1-methoxy-2-propyl acetate 103.64
    2-(2-methoxypropoxy) propanol 118.89
    mesitylene 53.59
    ε-caprolactone 251.77
    p-cymene 34.2
    epichlorohydrin 424.16
    1,1,1-trichloroethane 295.95
    2-aminoethanol 291.74
    morpholine-4-carbaldehyde 564.69
    sulfolane 505.41
    2,2,4-trimethylpentane 13.12
    2-methyltetrahydrofuran 316.49
    n-hexyl acetate 101.57
    isooctane 9.65
    2-(2-butoxyethoxy)ethanol 156.01
    sec-butyl acetate 70.62
    tert-butyl acetate 103.47
    decalin 14.83
    glycerin 255.66
    diglyme 286.2
    acrylic acid 256.97
    isopropyl myristate 39.85
    n-butyric acid 258.62
    acetyl acetate 135.01
    di(2-ethylhexyl) phthalate 47.14
    ethyl propionate 107.05
    nitromethane 579.03
    1,2-diethoxyethane 102.76
    benzonitrile 166.34
    trioctyl phosphate 35.5
    1-bromopropane 180.24
    gamma-valerolactone 479.1
    n-decanol 45.94
    triethyl phosphate 47.07
    4-methyl-2-pentanol 74.67
    propionitrile 262.14
    vinylene carbonate 214.02
    1,1,2-trichlorotrifluoroethane 341.0
    DMS 112.63
    cumene 47.04
    2-octanol 46.78
    2-hexanone 125.04
    octyl acetate 54.57
    limonene 46.02
    1,2-dimethoxyethane 331.46
    ethyl orthosilicate 44.87
    tributyl phosphate 41.32
    diacetone alcohol 163.73
    N,N-dimethylaniline 123.93
    acrylonitrile 353.26
    aniline 205.57
    1,3-propanediol 290.74
    bromobenzene 152.14
    dibromomethane 339.83
    1,1,2,2-tetrachloroethane 408.31
    2-methyl-cyclohexyl acetate 62.37
    tetrabutyl urea 61.76
    diisobutyl methanol 39.23
    2-phenylethanol 104.19
    styrene 74.99
    dioctyl adipate 57.23
    dimethyl sulfate 234.8
    ethyl butyrate 66.48
    methyl lactate 163.9
    butyl lactate 66.92
    diethyl carbonate 51.39
    propanediol butyl ether 125.21
    triethyl orthoformate 52.8
    p-tert-butyltoluene 33.78
    methyl 4-tert-butylbenzoate 108.13
    morpholine 494.77
    tert-butylamine 147.35
    n-dodecanol 35.27
    dimethoxymethane 329.99
    ethylene carbonate 166.09
    cyrene 141.19
    2-ethoxyethyl acetate 98.35
    2-ethylhexyl acetate 53.29
    1,2,4-trichlorobenzene 184.14
    4-methylpyridine 354.87
    dibutyl ether 58.8
    2,6-dimethyl-4-heptanol 39.23
    DEF 346.03
    dimethyl isosorbide 166.56
    tetrachloroethylene 283.47
    eugenol 117.02
    triacetin 107.59
    span 80 94.81
    1,4-butanediol 143.31
    1,1-dichloroethane 368.83
    2-methyl-1-pentanol 130.21
    methyl formate 308.65
    2-methyl-1-butanol 196.45
    n-decane 9.43
    butyronitrile 213.65
    3,7-dimethyl-1-octanol 64.21
    1-chlorooctane 41.99
    1-chlorotetradecane 18.16
    n-nonane 9.01
    undecane 7.65
    tert-butylcyclohexane 16.6
    cyclooctane 5.75
    cyclopentanol 218.74
    tetrahydropyran 270.39
    tert-amyl methyl ether 133.42
    2,5,8-trioxanonane 183.34
    1-hexene 62.56
    2-isopropoxyethanol 172.55
    2,2,2-trifluoroethanol 171.7
    methyl butyrate 145.88

    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