Nigellicine

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  • Identifiers

    CAS number
    98063-20-8

    Molecular formula
    C13H14N2O3

    SMILES
    CC1=CC(=O)C2=C(N3CCCCN3C2=C1)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 68.06%
    Bitter 20.5%
    Burnt 20.02%
    Nutty 19.78%
    Roasted 19.62%
    Animal 18.71%
    Popcorn 17.99%
    Savory 17.55%
    Cooked 17.28%
    Milky 16.0%

     

    Flavor
    Bitter 82.04%
    Odorless 38.5%
    Bland 21.48%
    Nitrile 20.46%
    Taco 20.41%
    Bread crust 20.32%
    Very strong 20.3%
    Cedarleaf 20.16%
    Indole 20.07%
    Sweet-like 20.05%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    5.84 (weak acid)

    Molecular weight
    246.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    679°C

    Flash point

    • 230.27 ˚C est.

  • Synonyms

    • Nigellicine
    • 3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino[1,2-a]indazole-11-carboxylic acid
    • 3-methyl-1-oxo-6,7,8,9-tetrahydropyridazino(1,2-a)indazole-11-carboxylic acid
    • 9-hydroxy-7-methyl-1H,2H,3H,4H-5000000,11000000$l^(5)-pyridazino(1,2-a)indazol-11-ylium-10-carboxylate
    • 9-hydroxy-7-methyl-1H,2H,3H,4H-5000000,11000000$l^{5}-pyridazino[1,2-a]indazol-11-ylium-10-carboxylate
    • RefChem:927752
    • 98063-20-8
    • SCHEMBL29530807
    • CHEBI:168947
    • DTXSID901119037
    • 1-Hydroxy-3-methyl-6,7,8,9-tetrahydropyridazino[1,2-a]indazol-5-ium-11-carboxylate
    • 3-Methyl-1-oxo-6,7,8,9-tetrahydro-1H-pyridazino[1,2-a]indazole-11-carboxylic acid
    • Pyridazino[1,2-a]indazol-5-ium, 11-carboxy-6,7,8,9-tetrahydro-1-hydroxy-3-methyl-, inner salt
    • 98063-20-8

  • Applications

    Nigellicine (CAS 98063-20-8) is viewed as an intermediate in organic synthesis and may be evaluated for a range of practical applications. In the chemical industry, it can serve as a solvent or processing aid in manufacturing; in polymers/plastics, it may function as a plasticizer or stabilizer; in cosmetics and perfumery, it can be used as a fragrance ingredient or odor fixative; in coatings and inks, Nigellicine may act as a processing aid to improve film-forming and finish properties; in cleaning formulations and other industrial chemicals, it may be employed as a specialty solvent or formulation additive.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.66
    methanol 15.11
    isopropanol 8.19
    water 0.14
    ethyl acetate 12.27
    n-propanol 10.81
    acetone 30.06
    n-butanol 12.93
    acetonitrile 9.89
    DMF 103.75
    toluene 8.39
    isobutanol 9.6
    1,4-dioxane 24.13
    methyl acetate 20.82
    THF 58.18
    2-butanone 30.03
    n-pentanol 10.9
    sec-butanol 7.72
    n-hexane 0.14
    ethylene glycol 10.16
    NMP 103.83
    cyclohexane 0.55
    DMSO 110.47
    n-butyl acetate 18.41
    n-octanol 5.26
    chloroform 47.06
    n-propyl acetate 13.78
    acetic acid 16.56
    dichloromethane 55.73
    cyclohexanone 68.32
    propylene glycol 7.93
    isopropyl acetate 10.18
    DMAc 94.7
    2-ethoxyethanol 21.42
    isopentanol 14.76
    n-heptane 0.19
    ethyl formate 23.21
    1,2-dichloroethane 40.86
    n-hexanol 14.46
    2-methoxyethanol 44.0
    isobutyl acetate 12.33
    tetrachloromethane 5.69
    n-pentyl acetate 15.72
    transcutol 15.83
    n-heptanol 8.1
    ethylbenzene 6.12
    MIBK 14.74
    2-propoxyethanol 35.81
    tert-butanol 11.31
    MTBE 3.87
    2-butoxyethanol 21.31
    propionic acid 15.59
    o-xylene 7.09
    formic acid 15.63
    diethyl ether 2.98
    m-xylene 7.5
    p-xylene 9.13
    chlorobenzene 19.0
    dimethyl carbonate 15.53
    n-octane 0.18
    formamide 25.29
    cyclopentanone 92.2
    2-pentanone 21.11
    anisole 11.33
    cyclopentyl methyl ether 15.14
    gamma-butyrolactone 86.12
    1-methoxy-2-propanol 27.38
    pyridine 41.26
    3-pentanone 14.57
    furfural 82.96
    n-dodecane 0.3
    diethylene glycol 41.08
    diisopropyl ether 1.37
    tert-amyl alcohol 9.23
    acetylacetone 26.27
    n-hexadecane 0.37
    acetophenone 22.82
    methyl propionate 17.11
    isopentyl acetate 19.95
    trichloroethylene 81.04
    n-nonanol 5.59
    cyclohexanol 16.18
    benzyl alcohol 24.3
    2-ethylhexanol 9.69
    isooctanol 7.67
    dipropyl ether 3.2
    1,2-dichlorobenzene 21.16
    ethyl lactate 15.68
    propylene carbonate 46.07
    n-methylformamide 38.3
    2-pentanol 5.47
    n-pentane 0.14
    1-propoxy-2-propanol 19.16
    1-methoxy-2-propyl acetate 21.17
    2-(2-methoxypropoxy) propanol 18.27
    mesitylene 4.42
    ε-caprolactone 47.69
    p-cymene 6.13
    epichlorohydrin 86.62
    1,1,1-trichloroethane 21.21
    2-aminoethanol 13.26
    morpholine-4-carbaldehyde 65.04
    sulfolane 114.32
    2,2,4-trimethylpentane 0.25
    2-methyltetrahydrofuran 27.27
    n-hexyl acetate 13.83
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 17.98
    sec-butyl acetate 9.45
    tert-butyl acetate 11.18
    decalin 0.75
    glycerin 21.28
    diglyme 28.45
    acrylic acid 19.43
    isopropyl myristate 6.48
    n-butyric acid 22.76
    acetyl acetate 11.07
    di(2-ethylhexyl) phthalate 13.54
    ethyl propionate 11.48
    nitromethane 35.61
    1,2-diethoxyethane 6.97
    benzonitrile 29.25
    trioctyl phosphate 9.94
    1-bromopropane 10.07
    gamma-valerolactone 89.34
    n-decanol 4.62
    triethyl phosphate 12.33
    4-methyl-2-pentanol 5.68
    propionitrile 12.9
    vinylene carbonate 46.12
    1,1,2-trichlorotrifluoroethane 62.69
    DMS 19.86
    cumene 5.22
    2-octanol 5.08
    2-hexanone 16.8
    octyl acetate 9.35
    limonene 6.54
    1,2-dimethoxyethane 32.22
    ethyl orthosilicate 10.38
    tributyl phosphate 10.48
    diacetone alcohol 22.89
    N,N-dimethylaniline 10.33
    acrylonitrile 23.28
    aniline 16.2
    1,3-propanediol 23.15
    bromobenzene 17.0
    dibromomethane 29.05
    1,1,2,2-tetrachloroethane 58.31
    2-methyl-cyclohexyl acetate 17.33
    tetrabutyl urea 15.76
    diisobutyl methanol 5.2
    2-phenylethanol 26.61
    styrene 6.09
    dioctyl adipate 10.66
    dimethyl sulfate 37.51
    ethyl butyrate 12.26
    methyl lactate 22.92
    butyl lactate 16.49
    diethyl carbonate 11.26
    propanediol butyl ether 14.24
    triethyl orthoformate 10.37
    p-tert-butyltoluene 5.04
    methyl 4-tert-butylbenzoate 20.68
    morpholine 28.74
    tert-butylamine 3.83
    n-dodecanol 3.69
    dimethoxymethane 31.34
    ethylene carbonate 35.42
    cyrene 37.55
    2-ethoxyethyl acetate 19.28
    2-ethylhexyl acetate 16.52
    1,2,4-trichlorobenzene 28.0
    4-methylpyridine 35.81
    dibutyl ether 3.14
    2,6-dimethyl-4-heptanol 5.2
    DEF 24.39
    dimethyl isosorbide 35.79
    tetrachloroethylene 37.21
    eugenol 25.16
    triacetin 15.57
    span 80 15.42
    1,4-butanediol 12.52
    1,1-dichloroethane 20.97
    2-methyl-1-pentanol 13.28
    methyl formate 37.63
    2-methyl-1-butanol 12.57
    n-decane 0.36
    butyronitrile 14.96
    3,7-dimethyl-1-octanol 6.41
    1-chlorooctane 2.82
    1-chlorotetradecane 1.58
    n-nonane 0.26
    undecane 0.33
    tert-butylcyclohexane 0.56
    cyclooctane 0.21
    cyclopentanol 22.58
    tetrahydropyran 17.72
    tert-amyl methyl ether 4.45
    2,5,8-trioxanonane 25.9
    1-hexene 1.28
    2-isopropoxyethanol 15.5
    2,2,2-trifluoroethanol 15.64
    methyl butyrate 19.75

    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