Trigonelline Hydrochloride

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  • Identifiers

    CAS number
    6138-41-6

    Molecular formula
    C7H8ClNO2

    SMILES
    C[N+]1=CC=CC(=C1)C(=O)O.[Cl-]

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 46.48%
    Odorless 37.76%
    Animal 35.79%
    Balsamic 31.55%
    Bitter 30.91%
    Sweet 30.22%
    Burnt 30.12%
    Nutty 29.38%
    Aromatic 29.29%
    Sour 28.39%

     

    Flavor
    Phenolic 50.16%
    Nutty 38.69%
    Balsam 37.52%
    Odorless 37.28%
    Mild 36.05%
    Sweet 34.84%
    Faint 34.39%
    Balsamic 30.22%
    Sour 29.9%
    Powdery 25.7%

     

    Odor impact est.
    Medium

  • Properties

    pKa est.
    6.02 (neutral)

    Molecular weight
    173.6 g/mol

    Flash point

    • 122.19 ˚C est.

  • Synonyms

    • Trigonelline hydrochloride
    • 6138-41-6
    • trigonelline HCl
    • 3-Carboxy-1-methylpyridinium chloride
    • Trigonelline, chloride
    • N-Methylnicotinic acid chloride
    • Pyridinium, 3-carboxy-1-methyl-, chloride
    • 1-methylpyridin-1-ium-3-carboxylic acid;chloride
    • N-Methyl-3-carboxypyridinium chloride
    • UNII-89A86B74I9
    • EINECS 228-119-5
    • NSC 66510
    • NSC-66510
    • 89A86B74I9
    • N-Methylnicotinic acid betaine hydrochloride
    • PYRIDINIUM, 3-CARBOXY-1-METHYL-, CHLORIDE (1:1)
    • RefChem:191638
    • Pyridinium, 3-carboxy-1-methyl-, chloride (8CI)
    • Pyridinium, 3-carboxy-1-methyl-, chloride (8CI)(9CI)
    • trigonelline chloride
    • 3-carboxy-1-methylpyridin-1-ium chloride
    • 6138-40-5
    • 1-Methylpyridinium-3-carboxylate hydrochloride
    • Trigonelline (chloride)
    • 1-methylpyridine-3-carboxylic acid, chloride
    • MFCD00077250
    • Trigonelline hydrochloride, analytical standard
    • TRIGONELLIN MONOHYDRATE
    • Pyridinium, 3-carboxy-1-methyl-, chloride (1:1); 3-Carboxy-1-methylpyridinium chloride (7CI); Pyridinium, 3-carboxy-1-methyl-, chloride (8CI,9CI); Trigonelline, chloride (6CI); N-Methyl-3-carboxypyridinium chloride; Trigonelline hydrochloride
    • Trigonellinehydrochloride
    • Trigonelline-Hydrochloride
    • MLS002695953
    • orb1304836
    • SCHEMBL5310723
    • HY-N0415R
    • CHEBI:229203
    • HMS3885E06
    • HMS5082O13
    • HY-N0415
    • NSC66510
    • Trigonelline (chloride) (Standard)
    • SBB000182
    • AKOS005067858
    • CCG-266381
    • CS-8097
    • EBC-618081
    • FT52462
    • AS-58723
    • FT158389
    • SMR001562117
    • ST023511
    • DB-053858
    • Nicotinic acid N-methylbetaine Hydrochloride
    • NS00081816
    • Trigonelline hydrochloride, >=98.0% (AT)
    • T-6500
    • Pyridinium,3-carboxy-1-methyl-,hydroxide(1:1)
    • Q27270033
    • 1-Methylpyridinium-3-carboxylate hydrochloride;Nicotinic acid-N-methylbetaine hydrochloride
    • 6138-41-6

  • Applications

    Trigonelline hydrochloride is primarily used as a chemical intermediate and research reagent in organic synthesis and pharmaceutical chemistry, often evaluated as a source for nicotinic acid derivatives and related betaine alkaloids; in cosmetics and personal care, it may function as a zwitterionic additive with moisture retention and texture enhancement properties; in agricultural and plant sciences, it is studied as a plant metabolite and potential biomarker for stress responses and metabolism; in flavor and fragrance research, its presence in coffee and legumes makes it a topic of interest for flavor-contribution studies and analytical profiling; and in analytical laboratories it can be employed as a reference standard or analytical reagent for phytochemical analysis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 32.2
    methanol 56.68
    isopropanol 22.86
    water 21.64
    ethyl acetate 10.07
    n-propanol 27.51
    acetone 18.08
    n-butanol 19.57
    acetonitrile 6.64
    DMF 163.14
    toluene 7.68
    isobutanol 23.64
    1,4-dioxane 29.26
    methyl acetate 12.42
    THF 108.85
    2-butanone 17.73
    n-pentanol 17.64
    sec-butanol 19.69
    n-hexane 0.74
    ethylene glycol 54.82
    NMP 129.61
    cyclohexane 0.43
    DMSO 133.13
    n-butyl acetate 13.65
    n-octanol 11.19
    chloroform 25.89
    n-propyl acetate 8.58
    acetic acid 21.04
    dichloromethane 24.72
    cyclohexanone 34.21
    propylene glycol 31.48
    isopropyl acetate 8.5
    DMAc 121.28
    2-ethoxyethanol 41.86
    isopentanol 20.16
    n-heptane 1.24
    ethyl formate 17.73
    1,2-dichloroethane 18.6
    n-hexanol 33.25
    2-methoxyethanol 82.82
    isobutyl acetate 7.21
    tetrachloromethane 7.98
    n-pentyl acetate 9.28
    transcutol 32.04
    n-heptanol 19.37
    ethylbenzene 5.66
    MIBK 16.75
    2-propoxyethanol 69.05
    tert-butanol 37.45
    MTBE 11.83
    2-butoxyethanol 38.72
    propionic acid 24.85
    o-xylene 9.05
    formic acid 59.3
    diethyl ether 4.66
    m-xylene 12.34
    p-xylene 7.82
    chlorobenzene 10.6
    dimethyl carbonate 14.85
    n-octane 0.61
    formamide 49.97
    cyclopentanone 69.06
    2-pentanone 16.45
    anisole 14.86
    cyclopentyl methyl ether 28.23
    gamma-butyrolactone 77.43
    1-methoxy-2-propanol 56.02
    pyridine 23.92
    3-pentanone 10.47
    furfural 65.73
    n-dodecane 0.56
    diethylene glycol 83.95
    diisopropyl ether 3.14
    tert-amyl alcohol 30.98
    acetylacetone 20.6
    n-hexadecane 0.64
    acetophenone 20.35
    methyl propionate 18.54
    isopentyl acetate 14.73
    trichloroethylene 34.86
    n-nonanol 10.07
    cyclohexanol 17.12
    benzyl alcohol 21.9
    2-ethylhexanol 16.21
    isooctanol 15.27
    dipropyl ether 8.71
    1,2-dichlorobenzene 13.82
    ethyl lactate 15.77
    propylene carbonate 32.11
    n-methylformamide 67.45
    2-pentanol 12.44
    n-pentane 0.54
    1-propoxy-2-propanol 39.2
    1-methoxy-2-propyl acetate 23.42
    2-(2-methoxypropoxy) propanol 27.71
    mesitylene 7.96
    ε-caprolactone 29.42
    p-cymene 7.28
    epichlorohydrin 72.15
    1,1,1-trichloroethane 16.45
    2-aminoethanol 61.36
    morpholine-4-carbaldehyde 87.57
    sulfolane 113.63
    2,2,4-trimethylpentane 1.11
    2-methyltetrahydrofuran 37.73
    n-hexyl acetate 11.93
    isooctane 1.06
    2-(2-butoxyethoxy)ethanol 31.52
    sec-butyl acetate 6.4
    tert-butyl acetate 13.84
    decalin 1.15
    glycerin 68.63
    diglyme 51.46
    acrylic acid 26.21
    isopropyl myristate 5.63
    n-butyric acid 25.14
    acetyl acetate 7.16
    di(2-ethylhexyl) phthalate 11.41
    ethyl propionate 9.67
    nitromethane 32.93
    1,2-diethoxyethane 7.32
    benzonitrile 17.47
    trioctyl phosphate 9.35
    1-bromopropane 7.96
    gamma-valerolactone 71.94
    n-decanol 7.5
    triethyl phosphate 10.75
    4-methyl-2-pentanol 12.05
    propionitrile 11.07
    vinylene carbonate 28.78
    1,1,2-trichlorotrifluoroethane 70.55
    DMS 12.15
    cumene 6.33
    2-octanol 9.73
    2-hexanone 12.76
    octyl acetate 8.2
    limonene 8.54
    1,2-dimethoxyethane 46.69
    ethyl orthosilicate 9.79
    tributyl phosphate 8.38
    diacetone alcohol 35.48
    N,N-dimethylaniline 16.21
    acrylonitrile 20.64
    aniline 17.07
    1,3-propanediol 49.63
    bromobenzene 9.16
    dibromomethane 14.69
    1,1,2,2-tetrachloroethane 35.11
    2-methyl-cyclohexyl acetate 14.25
    tetrabutyl urea 13.63
    diisobutyl methanol 10.14
    2-phenylethanol 27.43
    styrene 5.14
    dioctyl adipate 9.03
    dimethyl sulfate 42.52
    ethyl butyrate 11.4
    methyl lactate 26.77
    butyl lactate 15.64
    diethyl carbonate 8.39
    propanediol butyl ether 27.18
    triethyl orthoformate 9.65
    p-tert-butyltoluene 7.55
    methyl 4-tert-butylbenzoate 26.38
    morpholine 41.34
    tert-butylamine 15.88
    n-dodecanol 5.54
    dimethoxymethane 51.71
    ethylene carbonate 20.91
    cyrene 40.64
    2-ethoxyethyl acetate 11.62
    2-ethylhexyl acetate 10.51
    1,2,4-trichlorobenzene 17.54
    4-methylpyridine 25.55
    dibutyl ether 3.89
    2,6-dimethyl-4-heptanol 10.14
    DEF 28.92
    dimethyl isosorbide 46.96
    tetrachloroethylene 25.9
    eugenol 31.47
    triacetin 11.86
    span 80 22.51
    1,4-butanediol 27.69
    1,1-dichloroethane 16.3
    2-methyl-1-pentanol 17.11
    methyl formate 45.54
    2-methyl-1-butanol 20.61
    n-decane 0.78
    butyronitrile 10.97
    3,7-dimethyl-1-octanol 10.41
    1-chlorooctane 4.22
    1-chlorotetradecane 1.89
    n-nonane 0.69
    undecane 0.65
    tert-butylcyclohexane 1.5
    cyclooctane 0.4
    cyclopentanol 34.98
    tetrahydropyran 15.67
    tert-amyl methyl ether 12.15
    2,5,8-trioxanonane 40.02
    1-hexene 3.0
    2-isopropoxyethanol 27.3
    2,2,2-trifluoroethanol 24.8
    methyl butyrate 15.1

    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