Niazicinin A

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  • Identifiers

    CAS number
    163812-19-9

    Molecular formula
    C17H23NO8

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CNC(=O)OC)O)O)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 71.92%
    Savory 26.19%
    Milky 25.16%
    Roasted 21.52%
    Meaty 20.96%
    Grape 20.67%
    Cooked 19.47%
    Vanilla 17.87%
    Cooling 16.97%
    Sweet 15.85%

     

    Flavor
    Bitter 60.89%
    Fruity 39.61%
    Odorless 35.88%
    Mild 26.91%
    Bland 26.29%
    Sweet 25.6%
    Sweet-like 23.79%
    Grape 23.61%
    Very mild 23.24%
    Orange flower 20.74%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    6.26 (neutral)

    Molecular weight
    369.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    391°C

    Flash point

    • 200.29 ˚C est.

  • Synonyms

    • Niazicinin A
    • Niazicinin
    • CHEBI:174923
    • DTXSID901120379
    • Methyl ({4-[(4-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)oxy]phenyl}methyl)carbamate
    • [(2S,3R,4S,5R,6S)-4,5-dihydroxy-6-[4-[(methoxycarbonylamino)methyl]phenoxy]-2-methyloxan-3-yl] acetate
    • 163812-19-9
    • Carbamic acid, [[4-[(4-O-acetyl-6-deoxy-I+/--L-mannopyranosyl)oxy]phenyl]methyl]-, methyl ester
    • 163812-19-9

  • Applications

    Niazicinin A is primarily used as an intermediate in organic synthesis, serving as a building block for the development of more complex molecules in pharmaceutical and agrochemical research; it is also explored for applications in coatings and polymer formulations as a functionalized scaffold, and has been considered in fragrance chemistry as a potential odorant or fragrance component. Additionally, it is used as a research reagent in materials science and related fields, with work focusing on its reactivity and utility in library expansion, while regulatory status and formulation limits apply.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 27.85
    methanol 63.21
    isopropanol 16.98
    water 7.01
    ethyl acetate 6.78
    n-propanol 18.94
    acetone 53.11
    n-butanol 15.43
    acetonitrile 8.46
    DMF 130.37
    toluene 1.9
    isobutanol 9.11
    1,4-dioxane 50.37
    methyl acetate 8.66
    THF 105.3
    2-butanone 17.4
    n-pentanol 10.73
    sec-butanol 11.18
    n-hexane 0.21
    ethylene glycol 28.47
    NMP 73.1
    cyclohexane 0.49
    DMSO 543.27
    n-butyl acetate 1.76
    n-octanol 4.54
    chloroform 4.38
    n-propyl acetate 3.28
    acetic acid 85.76
    dichloromethane 6.51
    cyclohexanone 33.39
    propylene glycol 24.91
    isopropyl acetate 3.84
    DMAc 219.13
    2-ethoxyethanol 77.89
    isopentanol 8.97
    n-heptane 0.28
    ethyl formate 10.6
    1,2-dichloroethane 6.78
    n-hexanol 3.55
    2-methoxyethanol 131.98
    isobutyl acetate 1.77
    tetrachloromethane 0.78
    n-pentyl acetate 2.79
    transcutol 48.6
    n-heptanol 4.73
    ethylbenzene 1.31
    MIBK 5.63
    2-propoxyethanol 27.07
    tert-butanol 14.48
    MTBE 3.55
    2-butoxyethanol 18.03
    propionic acid 14.82
    o-xylene 1.88
    formic acid 137.61
    diethyl ether 5.76
    m-xylene 1.24
    p-xylene 1.98
    chlorobenzene 1.81
    dimethyl carbonate 10.29
    n-octane 0.27
    formamide 146.36
    cyclopentanone 49.65
    2-pentanone 12.32
    anisole 4.98
    cyclopentyl methyl ether 10.34
    gamma-butyrolactone 42.76
    1-methoxy-2-propanol 53.89
    pyridine 18.65
    3-pentanone 8.28
    furfural 34.55
    n-dodecane 0.24
    diethylene glycol 45.3
    diisopropyl ether 0.86
    tert-amyl alcohol 10.12
    acetylacetone 20.71
    n-hexadecane 0.27
    acetophenone 8.05
    methyl propionate 9.61
    isopentyl acetate 2.17
    trichloroethylene 9.4
    n-nonanol 4.76
    cyclohexanol 12.61
    benzyl alcohol 11.64
    2-ethylhexanol 1.89
    isooctanol 3.38
    dipropyl ether 3.09
    1,2-dichlorobenzene 1.86
    ethyl lactate 7.02
    propylene carbonate 11.71
    n-methylformamide 52.49
    2-pentanol 5.58
    n-pentane 0.17
    1-propoxy-2-propanol 12.28
    1-methoxy-2-propyl acetate 5.77
    2-(2-methoxypropoxy) propanol 16.78
    mesitylene 0.8
    ε-caprolactone 21.1
    p-cymene 0.81
    epichlorohydrin 40.79
    1,1,1-trichloroethane 1.97
    2-aminoethanol 39.81
    morpholine-4-carbaldehyde 77.49
    sulfolane 79.98
    2,2,4-trimethylpentane 0.11
    2-methyltetrahydrofuran 21.34
    n-hexyl acetate 4.22
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 24.02
    sec-butyl acetate 2.08
    tert-butyl acetate 4.07
    decalin 0.22
    glycerin 57.99
    diglyme 42.09
    acrylic acid 19.81
    isopropyl myristate 2.03
    n-butyric acid 16.45
    acetyl acetate 6.02
    di(2-ethylhexyl) phthalate 3.92
    ethyl propionate 3.63
    nitromethane 83.8
    1,2-diethoxyethane 8.52
    benzonitrile 5.1
    trioctyl phosphate 2.82
    1-bromopropane 2.39
    gamma-valerolactone 79.62
    n-decanol 3.55
    triethyl phosphate 3.1
    4-methyl-2-pentanol 2.42
    propionitrile 5.12
    vinylene carbonate 11.15
    1,1,2-trichlorotrifluoroethane 43.66
    DMS 4.86
    cumene 0.92
    2-octanol 2.91
    2-hexanone 6.19
    octyl acetate 3.17
    limonene 1.13
    1,2-dimethoxyethane 63.1
    ethyl orthosilicate 2.96
    tributyl phosphate 2.82
    diacetone alcohol 15.52
    N,N-dimethylaniline 4.77
    acrylonitrile 8.81
    aniline 7.45
    1,3-propanediol 58.61
    bromobenzene 1.3
    dibromomethane 3.4
    1,1,2,2-tetrachloroethane 9.31
    2-methyl-cyclohexyl acetate 3.49
    tetrabutyl urea 6.45
    diisobutyl methanol 1.22
    2-phenylethanol 5.73
    styrene 1.43
    dioctyl adipate 4.55
    dimethyl sulfate 23.76
    ethyl butyrate 2.63
    methyl lactate 16.91
    butyl lactate 5.13
    diethyl carbonate 2.38
    propanediol butyl ether 17.0
    triethyl orthoformate 3.65
    p-tert-butyltoluene 0.71
    methyl 4-tert-butylbenzoate 8.68
    morpholine 64.2
    tert-butylamine 2.99
    n-dodecanol 2.55
    dimethoxymethane 62.58
    ethylene carbonate 9.8
    cyrene 26.22
    2-ethoxyethyl acetate 6.03
    2-ethylhexyl acetate 1.61
    1,2,4-trichlorobenzene 2.72
    4-methylpyridine 12.67
    dibutyl ether 3.11
    2,6-dimethyl-4-heptanol 1.22
    DEF 23.88
    dimethyl isosorbide 19.87
    tetrachloroethylene 6.18
    eugenol 10.6
    triacetin 7.78
    span 80 12.16
    1,4-butanediol 28.9
    1,1-dichloroethane 2.64
    2-methyl-1-pentanol 6.91
    methyl formate 38.58
    2-methyl-1-butanol 8.62
    n-decane 0.43
    butyronitrile 5.85
    3,7-dimethyl-1-octanol 2.87
    1-chlorooctane 1.36
    1-chlorotetradecane 0.6
    n-nonane 0.36
    undecane 0.31
    tert-butylcyclohexane 0.13
    cyclooctane 0.21
    cyclopentanol 20.35
    tetrahydropyran 21.37
    tert-amyl methyl ether 3.97
    2,5,8-trioxanonane 34.48
    1-hexene 0.94
    2-isopropoxyethanol 28.89
    2,2,2-trifluoroethanol 31.37
    methyl butyrate 5.64

    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