Methyl isonicotinate

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  • Identifiers

    CAS number
    2459-09-8

    Molecular formula
    C7H7NO2

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

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 51.85%
    Herbal 49.62%
    Nutty 45.67%
    Fruity 44.53%
    Tobacco 39.0%
    Almond 33.69%
    Phenolic 33.5%
    Burnt 33.38%
    Floral 33.34%
    Musty 32.95%

    Scent© AI

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    3.59 (weak acid)

    Molecular weight
    137.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    215°C

    Flash point est.
    99.42 ˚C

  • Synonyms

    • Methyl isonicotinate
    • 2459-09-8
    • Methyl Pyridine-4-carboxylate
    • 4-Pyridinecarboxylic acid, methyl ester
    • Isonicotinic acid methyl ester
    • 4-Carbomethoxypyridine
    • Methylisonicotinate
    • 4-Methoxycarbonylpyridine
    • 4-Picolinic acid methyl ester
    • Methyl 4-pyridinecarboxylate
    • Isonicotinic acid, methyl ester
    • AH74GPR4IK
    • MFCD00006427
    • UNII-AH74GPR4IK
    • NSC-18257
    • DTXSID9062433
    • EINECS 219-546-8
    • NSC 18257
    • 4-pyridinecarboxylic acid methyl ester
    • Pyridine-4-carboxylic acid, methyl ester
    • pyridine, 4-methoxycarbonyl-
    • I-nicotinic acid, methyl ester
    • 4Methoxycarbonylpyridine
    • Pyridine-4-carboxylic Acid Methyl Ester
    • Methyl 4pyridinecarboxylate
    • Methyl isonicotinate, 98%
    • SCHEMBL180574
    • CHEMBL2251612
    • DTXCID5037103
    • CS-D1405
    • NSC18257
    • STR01059
    • STL301861
    • 4Pyridinecarboxylic acid, methyl ester
    • AKOS000121257
    • AC-3093
    • PS-3636
    • DB-002046
    • DB-012704
    • I0141
    • NS00015763
    • EN300-15483
    • Q63398365
    • F0001-0836

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.73
    methanol 179.61
    isopropanol 114.53
    water 21.12
    ethyl acetate 198.53
    n-propanol 116.48
    acetone 296.95
    n-butanol 95.3
    acetonitrile 370.96
    DMF 449.31
    toluene 117.57
    isobutanol 96.8
    1,4-dioxane 348.52
    methyl acetate 230.08
    THF 295.74
    2-butanone 222.25
    n-pentanol 94.93
    sec-butanol 116.48
    n-hexane 9.75
    ethylene glycol 80.14
    NMP 437.14
    cyclohexane 12.96
    DMSO 593.77
    n-butyl acetate 116.03
    n-octanol 46.01
    chloroform 528.79
    n-propyl acetate 150.55
    acetic acid 340.09
    dichloromethane 839.03
    cyclohexanone 258.32
    propylene glycol 41.84
    isopropyl acetate 106.77
    DMAc 408.42
    2-ethoxyethanol 245.4
    isopentanol 102.13
    n-heptane 9.94
    ethyl formate 182.97
    1,2-dichloroethane 501.39
    n-hexanol 68.87
    2-methoxyethanol 285.7
    isobutyl acetate 73.05
    tetrachloromethane 98.17
    n-pentyl acetate 79.63
    transcutol 427.3
    n-heptanol 46.08
    ethylbenzene 77.65
    MIBK 103.72
    2-propoxyethanol 144.76
    tert-butanol 195.81
    MTBE 157.14
    2-butoxyethanol 105.57
    propionic acid 175.85
    o-xylene 105.84
    formic acid 260.81
    diethyl ether 147.73
    m-xylene 90.43
    p-xylene 107.94
    chlorobenzene 186.9
    dimethyl carbonate 110.53
    n-octane 5.85
    formamide 457.0
    cyclopentanone 324.68
    2-pentanone 152.2
    anisole 183.4
    cyclopentyl methyl ether 154.97
    gamma-butyrolactone 442.92
    1-methoxy-2-propanol 163.87
    pyridine 338.22
    3-pentanone 144.74
    furfural 476.18
    n-dodecane 5.49
    diethylene glycol 156.15
    diisopropyl ether 45.99
    tert-amyl alcohol 181.6
    acetylacetone 196.95
    n-hexadecane 6.26
    acetophenone 185.5
    methyl propionate 175.75
    isopentyl acetate 98.67
    trichloroethylene 858.34
    n-nonanol 41.65
    cyclohexanol 103.99
    benzyl alcohol 142.9
    2-ethylhexanol 52.39
    isooctanol 43.05
    dipropyl ether 66.39
    1,2-dichlorobenzene 192.05
    ethyl lactate 77.49
    propylene carbonate 208.31
    n-methylformamide 321.98
    2-pentanol 76.92
    n-pentane 10.4
    1-propoxy-2-propanol 94.84
    1-methoxy-2-propyl acetate 106.41
    2-(2-methoxypropoxy) propanol 110.66
    mesitylene 57.2
    ε-caprolactone 221.04
    p-cymene 43.89
    epichlorohydrin 511.54
    1,1,1-trichloroethane 309.15
    2-aminoethanol 104.2
    morpholine-4-carbaldehyde 417.94
    sulfolane 520.23
    2,2,4-trimethylpentane 11.8
    2-methyltetrahydrofuran 261.08
    n-hexyl acetate 95.82
    isooctane 7.49
    2-(2-butoxyethoxy)ethanol 132.88
    sec-butyl acetate 89.41
    tert-butyl acetate 122.8
    decalin 13.99
    glycerin 104.7
    diglyme 303.28
    acrylic acid 201.6
    isopropyl myristate 40.87
    n-butyric acid 179.84
    acetyl acetate 131.31
    di(2-ethylhexyl) phthalate 44.95
    ethyl propionate 125.92
    nitromethane 719.27
    1,2-diethoxyethane 138.91
    benzonitrile 224.74
    trioctyl phosphate 33.84
    1-bromopropane 172.32
    gamma-valerolactone 387.26
    n-decanol 32.8
    triethyl phosphate 64.59
    4-methyl-2-pentanol 52.87
    propionitrile 232.76
    vinylene carbonate 220.4
    1,1,2-trichlorotrifluoroethane 342.06
    DMS 120.02
    cumene 55.47
    2-octanol 38.19
    2-hexanone 127.34
    octyl acetate 50.25
    limonene 52.41
    1,2-dimethoxyethane 342.18
    ethyl orthosilicate 59.95
    tributyl phosphate 44.35
    diacetone alcohol 142.47
    N,N-dimethylaniline 137.62
    acrylonitrile 346.0
    aniline 168.87
    1,3-propanediol 136.06
    bromobenzene 194.42
    dibromomethane 429.76
    1,1,2,2-tetrachloroethane 522.04
    2-methyl-cyclohexyl acetate 78.0
    tetrabutyl urea 62.72
    diisobutyl methanol 38.91
    2-phenylethanol 100.89
    styrene 99.91
    dioctyl adipate 64.05
    dimethyl sulfate 225.01
    ethyl butyrate 107.52
    methyl lactate 91.75
    butyl lactate 63.05
    diethyl carbonate 85.12
    propanediol butyl ether 88.7
    triethyl orthoformate 73.26
    p-tert-butyltoluene 39.89
    methyl 4-tert-butylbenzoate 112.45
    morpholine 326.99
    tert-butylamine 114.42
    n-dodecanol 26.75
    dimethoxymethane 238.23
    ethylene carbonate 170.31
    cyrene 138.55
    2-ethoxyethyl acetate 115.13
    2-ethylhexyl acetate 77.78
    1,2,4-trichlorobenzene 221.45
    4-methylpyridine 322.82
    dibutyl ether 60.53
    2,6-dimethyl-4-heptanol 38.91
    DEF 237.13
    dimethyl isosorbide 184.67
    tetrachloroethylene 395.58
    eugenol 116.87
    triacetin 114.47
    span 80 74.07
    1,4-butanediol 82.43
    1,1-dichloroethane 374.04
    2-methyl-1-pentanol 100.68
    methyl formate 277.12
    2-methyl-1-butanol 104.27
    n-decane 8.27
    butyronitrile 185.11
    3,7-dimethyl-1-octanol 48.76
    1-chlorooctane 35.51
    1-chlorotetradecane 16.33
    n-nonane 7.66
    undecane 6.58
    tert-butylcyclohexane 13.19
    cyclooctane 6.4
    cyclopentanol 122.65
    tetrahydropyran 207.52
    tert-amyl methyl ether 131.13
    2,5,8-trioxanonane 190.59
    1-hexene 42.93
    2-isopropoxyethanol 155.19
    2,2,2-trifluoroethanol 207.65
    methyl butyrate 171.14

    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