Myosmine

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  • Identifiers

    CAS number
    532-12-7

    Molecular formula
    C9H10N2

    SMILES
    C1CC(=NC1)C2=CN=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Nutty 74.77%
    Roasted 73.54%
    Popcorn 55.51%
    Earthy 49.44%
    Musty 48.15%
    Burnt 40.5%
    Fishy 39.41%
    Hazelnut 38.98%
    Potato 37.19%
    Coffee 36.85%

     

    Flavor
    Bitter 47.31%
    Roasted 44.13%
    Nut 31.53%
    Earthy 29.9%
    Corn 29.86%
    Musty 29.36%
    Nutty 27.84%
    Animal 27.13%
    Roast 26.83%
    Cereal 25.66%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    5.68 (weak acid)

    Molecular weight
    146.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    278°C

    Melting point expt.

    • 40.5 - 42 °C

    Flash point

    • 124.77 ˚C est.

  • Synonyms

    • Myosmine
    • 532-12-7
    • 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine
    • 3-(1-Pyrrolin-2-yl)pyridine
    • 2-(3-Pyridyl)-1-pyrroline
    • Pyridine, 3-(3,4-dihydro-2H-pyrrol-5-yl)-
    • DTXSID70891866
    • 9O0A545W4L
    • CHEBI:7051
    • RefChem:160358
    • DTXCID001009059
    • 637-297-7
    • MFCD00052019
    • Miosmine
    • Nicotine EP Impurity D
    • 3-(1-PYRROLIN-2-YL)-PYRIDINE
    • 3-(4,5-Dihydro-3H-pyrrol-2-yl)-pyridine
    • CHEMBL423429
    • 3-(2-Pyrrolin-2-yl)pyridine
    • Pyridine, 3-(1-pyrrolin-2-yl)-
    • s3311
    • 3-(4,5-Dihydro-3H-pyrrol-2-yl)pyridine (Myosmine)
    • UNII-9O0A545W4L
    • CCRIS 9356
    • Prestwick_202
    • Myosmine (Standard)
    • Myosmine, 98%
    • BRN 0119254
    • Spectrum_001130
    • SpecPlus_000615
    • Prestwick0_000647
    • Prestwick1_000647
    • Prestwick2_000647
    • Prestwick3_000647
    • BSPBio_000653
    • KBioSS_001610
    • 5-23-06-00466 (Beilstein Handbook Reference)
    • DivK1c_006711
    • SPBio_002574
    • BPBio1_000719
    • orb1299607
    • SCHEMBL5319476
    • SCHEMBL5654756
    • SCHEMBL29398376
    • KBio1_001655
    • KBio2_001610
    • KBio2_004178
    • KBio2_006746
    • US8609708, 79 Myosmine
    • HMS1570A15
    • HMS2097A15
    • HMS5086K14
    • HY-W001909R
    • MSK14015
    • BBL100560
    • BDBM50125053
    • STL554354
    • 3-(1-Pyrrolin-2-yl)pyridine, 8CI
    • AKOS005254654
    • CCG-214475
    • CS-W001909
    • FM26110
    • HY-W001909
    • NCGC00016493-01
    • NCGC00016493-02
    • NCGC00163359-01
    • AC-35719
    • CAS-532-12-7
    • DA-75828
    • MS-20037
    • NICOTINE IMPURITY D [EP IMPURITY]
    • SY076072
    • 3-(3,4-Dihydro-2H-pyrrol-5-yl)-Pyridine
    • NS00073889
    • ST50824026
    • 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine #
    • 3-(3,4-Dihydro-2H-pyrrol-5-yl)pyridine, 9CI
    • 3-(4,5-DIHYDRO-3H-PYRROL-2-YL)PYRIDINE
    • F475214
    • NICOTINE RESINATE IMPURITY D [EP IMPURITY]
    • Q411486
    • BRD-K67556876-001-03-1
    • BRD-K67556876-001-04-9
    • NICOTINE DITARTRATE DIHYDRATE IMPURITY D [EP IMPURITY]
    • 532-12-7

  • Applications

    Myosmine (CAS 532-12-7) is a pyridine alkaloid that occurs in tobacco and related products; in industrial contexts it is used as an intermediate for the synthesis of nitrogen-containing heterocycles and pyridine derivatives; in analytical chemistry it serves as a reference compound or target for methods profiling tobacco alkaloids and related nitrogen-containing species; in fragrance and flavor research it may be explored as an odorant or aroma precursor due to its pyridine-like notes; in pharmaceutical and medicinal chemistry it provides a building block scaffold for the design of pyridine-containing compounds; applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 123.56
    methanol 183.78
    isopropanol 60.24
    water 1.97
    ethyl acetate 111.84
    n-propanol 92.82
    acetone 143.29
    n-butanol 80.91
    acetonitrile 142.4
    DMF 477.01
    toluene 189.16
    isobutanol 66.57
    1,4-dioxane 224.13
    methyl acetate 108.75
    THF 263.72
    2-butanone 126.53
    n-pentanol 70.97
    sec-butanol 56.82
    n-hexane 6.72
    ethylene glycol 102.47
    NMP 369.42
    cyclohexane 25.9
    DMSO 489.01
    n-butyl acetate 91.05
    n-octanol 46.59
    chloroform 756.8
    n-propyl acetate 64.12
    acetic acid 230.48
    dichloromethane 869.25
    cyclohexanone 240.07
    propylene glycol 72.26
    isopropyl acetate 52.95
    DMAc 329.83
    2-ethoxyethanol 114.88
    isopentanol 61.74
    n-heptane 16.36
    ethyl formate 140.99
    1,2-dichloroethane 334.68
    n-hexanol 89.52
    2-methoxyethanol 218.49
    isobutyl acetate 46.66
    tetrachloromethane 98.02
    n-pentyl acetate 50.41
    transcutol 319.12
    n-heptanol 43.69
    ethylbenzene 66.09
    MIBK 55.6
    2-propoxyethanol 146.9
    tert-butanol 60.14
    MTBE 45.31
    2-butoxyethanol 82.4
    propionic acid 141.1
    o-xylene 95.44
    formic acid 122.86
    diethyl ether 69.22
    m-xylene 103.09
    p-xylene 78.08
    chlorobenzene 277.96
    dimethyl carbonate 87.62
    n-octane 6.38
    formamide 148.06
    cyclopentanone 271.25
    2-pentanone 93.06
    anisole 125.66
    cyclopentyl methyl ether 125.88
    gamma-butyrolactone 320.66
    1-methoxy-2-propanol 125.23
    pyridine 446.88
    3-pentanone 93.25
    furfural 452.59
    n-dodecane 7.38
    diethylene glycol 163.3
    diisopropyl ether 21.47
    tert-amyl alcohol 50.38
    acetylacetone 116.24
    n-hexadecane 8.5
    acetophenone 124.97
    methyl propionate 119.7
    isopentyl acetate 71.35
    trichloroethylene 720.28
    n-nonanol 42.45
    cyclohexanol 89.57
    benzyl alcohol 134.79
    2-ethylhexanol 59.58
    isooctanol 34.58
    dipropyl ether 71.19
    1,2-dichlorobenzene 210.36
    ethyl lactate 62.59
    propylene carbonate 201.83
    n-methylformamide 226.25
    2-pentanol 42.1
    n-pentane 9.45
    1-propoxy-2-propanol 98.19
    1-methoxy-2-propyl acetate 95.29
    2-(2-methoxypropoxy) propanol 99.03
    mesitylene 54.36
    ε-caprolactone 177.93
    p-cymene 48.29
    epichlorohydrin 354.48
    1,1,1-trichloroethane 236.73
    2-aminoethanol 113.46
    morpholine-4-carbaldehyde 324.09
    sulfolane 387.6
    2,2,4-trimethylpentane 7.1
    2-methyltetrahydrofuran 161.36
    n-hexyl acetate 68.72
    isooctane 5.46
    2-(2-butoxyethoxy)ethanol 122.64
    sec-butyl acetate 39.74
    tert-butyl acetate 48.01
    decalin 15.15
    glycerin 134.84
    diglyme 225.97
    acrylic acid 178.12
    isopropyl myristate 36.47
    n-butyric acid 154.68
    acetyl acetate 87.86
    di(2-ethylhexyl) phthalate 57.51
    ethyl propionate 65.85
    nitromethane 276.28
    1,2-diethoxyethane 89.3
    benzonitrile 209.2
    trioctyl phosphate 36.17
    1-bromopropane 161.79
    gamma-valerolactone 305.33
    n-decanol 35.52
    triethyl phosphate 49.84
    4-methyl-2-pentanol 28.97
    propionitrile 133.74
    vinylene carbonate 248.48
    1,1,2-trichlorotrifluoroethane 307.38
    DMS 80.36
    cumene 44.6
    2-octanol 25.69
    2-hexanone 66.33
    octyl acetate 48.56
    limonene 63.41
    1,2-dimethoxyethane 165.03
    ethyl orthosilicate 44.19
    tributyl phosphate 42.9
    diacetone alcohol 67.37
    N,N-dimethylaniline 90.44
    acrylonitrile 214.02
    aniline 201.58
    1,3-propanediol 111.17
    bromobenzene 310.32
    dibromomethane 487.68
    1,1,2,2-tetrachloroethane 452.31
    2-methyl-cyclohexyl acetate 71.79
    tetrabutyl urea 62.09
    diisobutyl methanol 34.68
    2-phenylethanol 116.87
    styrene 101.51
    dioctyl adipate 62.3
    dimethyl sulfate 149.55
    ethyl butyrate 81.92
    methyl lactate 91.94
    butyl lactate 54.96
    diethyl carbonate 67.86
    propanediol butyl ether 83.16
    triethyl orthoformate 58.63
    p-tert-butyltoluene 42.53
    methyl 4-tert-butylbenzoate 93.04
    morpholine 224.59
    tert-butylamine 41.32
    n-dodecanol 31.02
    dimethoxymethane 193.76
    ethylene carbonate 167.43
    cyrene 116.54
    2-ethoxyethyl acetate 76.93
    2-ethylhexyl acetate 61.32
    1,2,4-trichlorobenzene 233.24
    4-methylpyridine 312.22
    dibutyl ether 48.84
    2,6-dimethyl-4-heptanol 34.68
    DEF 158.39
    dimethyl isosorbide 151.08
    tetrachloroethylene 315.71
    eugenol 102.79
    triacetin 86.25
    span 80 89.6
    1,4-butanediol 65.87
    1,1-dichloroethane 263.74
    2-methyl-1-pentanol 59.88
    methyl formate 186.14
    2-methyl-1-butanol 62.88
    n-decane 10.05
    butyronitrile 129.06
    3,7-dimethyl-1-octanol 46.8
    1-chlorooctane 39.26
    1-chlorotetradecane 21.09
    n-nonane 9.08
    undecane 8.44
    tert-butylcyclohexane 11.57
    cyclooctane 10.49
    cyclopentanol 107.44
    tetrahydropyran 175.13
    tert-amyl methyl ether 41.84
    2,5,8-trioxanonane 175.96
    1-hexene 30.83
    2-isopropoxyethanol 74.43
    2,2,2-trifluoroethanol 94.3
    methyl butyrate 89.75

    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