beta-PICOLINE

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  • Identifiers

    CAS number
    108-99-6

    Molecular formula
    C6H7N

    SMILES
    CC1=CN=CC=C1

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 77.46%
    Earthy 59.24%
    Tobacco 49.7%
    Nutty 49.63%
    Animal 45.72%
    Woody 44.73%
    Sweet 42.22%
    Roasted 41.75%
    Fishy 41.3%
    Musty 39.18%

     

    Flavor
    Woody 64.71%
    Nutty 54.0%
    Tobacco 47.63%
    Earthy 40.58%
    Leather 39.68%
    Herbal 39.06%
    Musty 35.31%
    Smoky 33.48%
    Spicy 32.63%
    Green 32.32%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    5.23 (weak acid)

    Molecular weight
    93.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -0.9 °F (NTP, 1992)
    • -18.1 °C
    • -18 °C

    Boiling point

    • 290 to 291 °F at 760 mmHg (NTP, 1992)
    • 144.1 °C
    • 143-144 °C

    Flash point

    • 32.18 ˚C est.
    • 97 °F (NTP, 1992)
    • 38 °C
    • 37 °C (99 °F) (Closed cup)
    • 38 °C c.c.

    Solubility expt.

    • Very soluble (NTP, 1992)
    • 1000000 mg/L (at 25 °C)
    • Miscible with water at 20 °C
    • Miscible with alcohol, ether
    • Very soluble in acetone; soluble in carbon tetrachloride
    • Solubility in water: miscible

  • Synonyms

    • 3-METHYLPYRIDINE
    • 3-Picoline
    • 108-99-6
    • beta-Picoline
    • Pyridine, 3-methyl-
    • m-Picoline
    • m-Methylpyridine
    • B-Picoline
    • beta-Methylpyridine
    • .beta.-Picoline
    • NSC 18251
    • 3-Mepy
    • .beta.-Methylpyridine
    • CCRIS 1722
    • HSDB 4254
    • EINECS 203-636-9
    • UNII-B083J4KF7F
    • B083J4KF7F
    • DTXSID9021897
    • CHEBI:39922
    • AI3-24110
    • NSC-18251
    • METHYLPYRIDINE, 3-
    • DTXCID201897
    • EC 203-636-9
    • 3-Methyl pyridine
    • meta-Methylpyridine
    • CAS-108-99-6
    • MFCD00006402
    • 3-methypyridine
    • 5-methylpyridine
    • 3-methyl pyridin
    • 3-methyl-pyridine
    • pyridine, 3-methyl
    • 3-Methylpyridine, 99%
    • beta-PICOLINE (IARC)
    • NCIOpen2_004641
    • MLS001065607
    • CHEMBL15722
    • .BETA.-PICOLINE [MI]
    • 3-Picoline, analytical standard
    • .BETA.-PICOLINE [IARC]
    • 3-METHYLPYRIDINE [HSDB]
    • 3-Methylpyridine, >=99.5%
    • HMS3039L05
    • BCP22897
    • BCP26368
    • NSC18251
    • Tox21_201966
    • Tox21_303001
    • STL282747
    • AKOS000119862
    • DB01996
    • FM02830
    • NCGC00091447-01
    • NCGC00091447-02
    • NCGC00256559-01
    • NCGC00259515-01
    • PICOLINE (FLAMMABLE LIQUID LABEL)
    • PD008234
    • SMR000568465
    • DB-016018
    • m-Picoline [UN2313] [Flammable liquid]
    • NS00002252
    • P0416
    • EN300-19742
    • Q2697560
    • F0001-0187
    • Z104475010
    • InChI=1/C6H7N/c1-6-3-2-4-7-5-6/h2-5H,1H
    • 203-636-9
    • 5HS

  • Applications

    beta-PICOLINE (CAS 108-99-6) is an industrial chemical intermediate widely used in organic synthesis. It serves as a feedstock for producing nicotinic acid (niacin) and related vitamin B3 derivatives, and as a building block for pyridine-based intermediates used in pharmaceutical and agrochemical syntheses. It is also employed as a precursor for 3-pyridyl derivatives and, in some formulations, may function as a solvent or reactive reagent in specialty chemical manufacturing. Additionally, compounds derived from beta-picoline are used as fragrance intermediates and as ligands or starting materials for catalytic systems in polymerization and coatings applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1252.6
    methanol 1496.86
    isopropanol 521.53
    water 11.97
    ethyl acetate 998.56
    n-propanol 749.12
    acetone 691.27
    n-butanol 750.55
    acetonitrile 691.11
    DMF 593.1
    toluene 416.47
    isobutanol 422.68
    1,4-dioxane 813.65
    methyl acetate 668.13
    THF 1117.79
    2-butanone 671.31
    n-pentanol 534.12
    sec-butanol 453.47
    n-hexane 117.56
    ethylene glycol 154.66
    NMP 610.94
    cyclohexane 87.71
    DMSO 515.74
    n-butyl acetate 1416.79
    n-octanol 151.19
    chloroform 1975.71
    n-propyl acetate 492.77
    acetic acid 1066.49
    dichloromethane 1727.32
    cyclohexanone 761.15
    propylene glycol 159.94
    isopropyl acetate 404.13
    DMAc 502.81
    2-ethoxyethanol 540.66
    isopentanol 487.99
    n-heptane 137.59
    ethyl formate 699.56
    1,2-dichloroethane 748.82
    n-hexanol 730.01
    2-methoxyethanol 841.38
    isobutyl acetate 262.33
    tetrachloromethane 386.43
    n-pentyl acetate 322.91
    transcutol 1325.36
    n-heptanol 222.52
    ethylbenzene 108.74
    MIBK 261.26
    2-propoxyethanol 868.27
    tert-butanol 442.76
    MTBE 430.88
    2-butoxyethanol 350.52
    propionic acid 619.71
    o-xylene 174.99
    formic acid 564.84
    diethyl ether 834.16
    m-xylene 196.81
    p-xylene 146.97
    chlorobenzene 453.82
    dimethyl carbonate 169.74
    n-octane 32.37
    formamide 555.99
    cyclopentanone 739.45
    2-pentanone 654.68
    anisole 245.67
    cyclopentyl methyl ether 585.89
    gamma-butyrolactone 842.93
    1-methoxy-2-propanol 461.86
    pyridine 868.49
    3-pentanone 441.01
    furfural 800.75
    n-dodecane 18.59
    diethylene glycol 431.44
    diisopropyl ether 163.56
    tert-amyl alcohol 383.69
    acetylacetone 414.58
    n-hexadecane 20.04
    acetophenone 217.26
    methyl propionate 540.03
    isopentyl acetate 675.92
    trichloroethylene 1389.95
    n-nonanol 130.18
    cyclohexanol 385.48
    benzyl alcohol 230.58
    2-ethylhexanol 397.26
    isooctanol 154.76
    dipropyl ether 581.28
    1,2-dichlorobenzene 301.62
    ethyl lactate 128.74
    propylene carbonate 492.94
    n-methylformamide 618.7
    2-pentanol 418.84
    n-pentane 122.71
    1-propoxy-2-propanol 656.15
    1-methoxy-2-propyl acetate 532.67
    2-(2-methoxypropoxy) propanol 214.77
    mesitylene 96.67
    ε-caprolactone 685.39
    p-cymene 114.92
    epichlorohydrin 924.66
    1,1,1-trichloroethane 749.89
    2-aminoethanol 348.59
    morpholine-4-carbaldehyde 664.94
    sulfolane 556.27
    2,2,4-trimethylpentane 49.71
    2-methyltetrahydrofuran 907.78
    n-hexyl acetate 291.14
    isooctane 36.96
    2-(2-butoxyethoxy)ethanol 338.53
    sec-butyl acetate 254.55
    tert-butyl acetate 281.81
    decalin 40.16
    glycerin 208.23
    diglyme 592.09
    acrylic acid 481.92
    isopropyl myristate 91.11
    n-butyric acid 1002.68
    acetyl acetate 406.97
    di(2-ethylhexyl) phthalate 87.64
    ethyl propionate 309.68
    nitromethane 1110.99
    1,2-diethoxyethane 730.54
    benzonitrile 401.42
    trioctyl phosphate 64.51
    1-bromopropane 655.84
    gamma-valerolactone 899.33
    n-decanol 97.1
    triethyl phosphate 122.17
    4-methyl-2-pentanol 185.8
    propionitrile 598.19
    vinylene carbonate 511.88
    1,1,2-trichlorotrifluoroethane 520.4
    DMS 192.24
    cumene 74.95
    2-octanol 120.57
    2-hexanone 426.95
    octyl acetate 132.39
    limonene 194.79
    1,2-dimethoxyethane 617.57
    ethyl orthosilicate 134.63
    tributyl phosphate 95.17
    diacetone alcohol 269.91
    N,N-dimethylaniline 147.35
    acrylonitrile 612.59
    aniline 450.8
    1,3-propanediol 498.87
    bromobenzene 446.45
    dibromomethane 1096.77
    1,1,2,2-tetrachloroethane 863.87
    2-methyl-cyclohexyl acetate 212.46
    tetrabutyl urea 109.38
    diisobutyl methanol 163.31
    2-phenylethanol 324.68
    styrene 170.89
    dioctyl adipate 116.81
    dimethyl sulfate 180.03
    ethyl butyrate 562.36
    methyl lactate 159.17
    butyl lactate 177.78
    diethyl carbonate 246.26
    propanediol butyl ether 192.58
    triethyl orthoformate 292.2
    p-tert-butyltoluene 104.65
    methyl 4-tert-butylbenzoate 141.73
    morpholine 946.6
    tert-butylamine 331.01
    n-dodecanol 76.67
    dimethoxymethane 485.82
    ethylene carbonate 438.61
    cyrene 151.87
    2-ethoxyethyl acetate 412.48
    2-ethylhexyl acetate 556.98
    1,2,4-trichlorobenzene 339.05
    4-methylpyridine 809.95
    dibutyl ether 284.85
    2,6-dimethyl-4-heptanol 163.31
    DEF 662.84
    dimethyl isosorbide 303.54
    tetrachloroethylene 700.2
    eugenol 161.71
    triacetin 187.95
    span 80 181.79
    1,4-butanediol 202.42
    1,1-dichloroethane 944.68
    2-methyl-1-pentanol 397.24
    methyl formate 411.89
    2-methyl-1-butanol 467.0
    n-decane 33.93
    butyronitrile 831.77
    3,7-dimethyl-1-octanol 172.32
    1-chlorooctane 119.89
    1-chlorotetradecane 43.3
    n-nonane 36.68
    undecane 23.74
    tert-butylcyclohexane 44.93
    cyclooctane 34.34
    cyclopentanol 392.28
    tetrahydropyran 880.87
    tert-amyl methyl ether 322.59
    2,5,8-trioxanonane 354.46
    1-hexene 363.89
    2-isopropoxyethanol 333.09
    2,2,2-trifluoroethanol 285.66
    methyl butyrate 462.77

    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