Niazirin

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  • Identifiers

    CAS number
    122001-32-5

    Molecular formula
    C14H17NO5

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 45.35%
    Odorless 39.97%
    Vanilla 34.06%
    Spicy 26.07%
    Floral 25.7%
    Bitter 21.9%
    Powdery 21.57%
    Phenolic 19.59%
    Smoky 19.33%
    Creamy 19.02%

     

    Flavor
    Bitter 74.91%
    Odorless 31.39%
    Sweet-like 23.71%
    Bland 22.98%
    Mild 21.89%
    Sweet 20.6%
    Cedarleaf 19.58%
    Naphthalic 19.03%
    Nitrile 18.98%
    Eugenol 18.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    6.8 (neutral)

    Molecular weight
    279.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1000°C

    Flash point

    • 206.51 ˚C est.

  • Synonyms

    • niazirin
    • 4-(Rhamnosyloxy)phenylacetonitrile
    • 122001-32-5
    • 2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile
    • DTXSID60153465
    • 2-(4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl)acetonitrile
    • 4-RMOPAN
    • RefChem:165641
    • DTXCID4075956
    • 4-(alpha-L-Rhamnosyloxy)phenylacetonitrile
    • 4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)benzeneacetonitrile
    • Niazirine
    • 2-[4-(3,4,5-Trihydroxy-6-methyloxan-2-yl)oxyphenyl]acetonitrile
    • (4-((6-Deoxy-alpha-L-mannopyranosyl)oxy)phenyl)acetonitrile
    • {4-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]phenyl}acetonitrile
    • CHEMBL446981
    • orb1682016
    • SCHEMBL4652379
    • CHEBI:191636
    • Benzeneacetonitrile, 4-((6-deoxy-alpha-L-mannopyranosyl)oxy)-
    • HY-N9097
    • AKOS040762118
    • DA-76177
    • 4(alpha-l-rhamnosyloxy) phenylacetonitrile
    • CS-0158692
    • F94018
    • 2-(4-(((2S,3R,4R,5R,6S)-3,4,5-Trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)phenyl)acetonitrile
    • 122001-32-5

  • Applications

    Niazirin (CAS 122001-32-5) is an organic compound typically regarded as a synthetic intermediate and building block in chemical manufacturing. Real-world applications commonly include as an intermediate for the synthesis of pharmaceuticals and agrochemicals, acting as a precursor for organic transformations to yield more complex molecules. It is also evaluated for applications as a building block or modifier in polymer and plastics processing, and may participate in coatings and inks formulations or other material chemistries. Additionally, niazirin is often considered in research and development of materials and related technologies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.61
    methanol 54.7
    isopropanol 5.66
    water 12.45
    ethyl acetate 7.36
    n-propanol 7.29
    acetone 31.56
    n-butanol 7.04
    acetonitrile 13.55
    DMF 101.93
    toluene 2.86
    isobutanol 3.55
    1,4-dioxane 31.42
    methyl acetate 7.95
    THF 59.72
    2-butanone 8.8
    n-pentanol 4.22
    sec-butanol 3.72
    n-hexane 0.14
    ethylene glycol 66.51
    NMP 47.49
    cyclohexane 0.81
    DMSO 677.98
    n-butyl acetate 2.95
    n-octanol 5.66
    chloroform 5.18
    n-propyl acetate 4.25
    acetic acid 109.39
    dichloromethane 6.02
    cyclohexanone 19.54
    propylene glycol 30.04
    isopropyl acetate 4.82
    DMAc 118.72
    2-ethoxyethanol 47.86
    isopentanol 5.18
    n-heptane 0.53
    ethyl formate 11.98
    1,2-dichloroethane 6.09
    n-hexanol 4.88
    2-methoxyethanol 91.76
    isobutyl acetate 2.84
    tetrachloromethane 0.9
    n-pentyl acetate 4.0
    transcutol 100.62
    n-heptanol 5.83
    ethylbenzene 1.46
    MIBK 6.12
    2-propoxyethanol 29.72
    tert-butanol 7.61
    MTBE 2.2
    2-butoxyethanol 20.82
    propionic acid 15.64
    o-xylene 2.47
    formic acid 220.78
    diethyl ether 3.27
    m-xylene 2.28
    p-xylene 1.78
    chlorobenzene 2.69
    dimethyl carbonate 15.57
    n-octane 0.38
    formamide 236.33
    cyclopentanone 32.25
    2-pentanone 8.76
    anisole 6.19
    cyclopentyl methyl ether 9.83
    gamma-butyrolactone 41.43
    1-methoxy-2-propanol 44.91
    pyridine 17.05
    3-pentanone 5.63
    furfural 50.66
    n-dodecane 0.36
    diethylene glycol 69.34
    diisopropyl ether 1.13
    tert-amyl alcohol 5.11
    acetylacetone 31.41
    n-hexadecane 0.41
    acetophenone 11.26
    methyl propionate 9.43
    isopentyl acetate 3.75
    trichloroethylene 12.47
    n-nonanol 6.06
    cyclohexanol 7.89
    benzyl alcohol 11.6
    2-ethylhexanol 3.18
    isooctanol 4.79
    dipropyl ether 3.35
    1,2-dichlorobenzene 3.11
    ethyl lactate 13.36
    propylene carbonate 17.87
    n-methylformamide 57.37
    2-pentanol 3.25
    n-pentane 0.18
    1-propoxy-2-propanol 15.68
    1-methoxy-2-propyl acetate 12.04
    2-(2-methoxypropoxy) propanol 26.99
    mesitylene 1.57
    ε-caprolactone 15.71
    p-cymene 1.8
    epichlorohydrin 32.83
    1,1,1-trichloroethane 2.45
    2-aminoethanol 42.24
    morpholine-4-carbaldehyde 68.78
    sulfolane 93.09
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 10.85
    n-hexyl acetate 6.35
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 37.75
    sec-butyl acetate 2.79
    tert-butyl acetate 7.01
    decalin 0.33
    glycerin 82.33
    diglyme 68.29
    acrylic acid 30.28
    isopropyl myristate 4.02
    n-butyric acid 15.66
    acetyl acetate 11.59
    di(2-ethylhexyl) phthalate 7.06
    ethyl propionate 4.47
    nitromethane 138.13
    1,2-diethoxyethane 10.82
    benzonitrile 7.58
    trioctyl phosphate 5.22
    1-bromopropane 1.44
    gamma-valerolactone 52.96
    n-decanol 4.88
    triethyl phosphate 5.42
    4-methyl-2-pentanol 2.63
    propionitrile 4.97
    vinylene carbonate 18.43
    1,1,2-trichlorotrifluoroethane 61.86
    DMS 9.55
    cumene 1.21
    2-octanol 3.13
    2-hexanone 4.71
    octyl acetate 5.59
    limonene 2.48
    1,2-dimethoxyethane 44.47
    ethyl orthosilicate 4.65
    tributyl phosphate 5.39
    diacetone alcohol 19.45
    N,N-dimethylaniline 5.94
    acrylonitrile 11.67
    aniline 7.68
    1,3-propanediol 42.23
    bromobenzene 2.0
    dibromomethane 3.03
    1,1,2,2-tetrachloroethane 10.55
    2-methyl-cyclohexyl acetate 6.24
    tetrabutyl urea 9.11
    diisobutyl methanol 2.51
    2-phenylethanol 9.12
    styrene 1.62
    dioctyl adipate 9.24
    dimethyl sulfate 39.48
    ethyl butyrate 4.48
    methyl lactate 28.32
    butyl lactate 8.84
    diethyl carbonate 4.6
    propanediol butyl ether 23.55
    triethyl orthoformate 5.32
    p-tert-butyltoluene 1.71
    methyl 4-tert-butylbenzoate 15.52
    morpholine 34.36
    tert-butylamine 2.29
    n-dodecanol 3.81
    dimethoxymethane 46.28
    ethylene carbonate 14.1
    cyrene 33.25
    2-ethoxyethyl acetate 9.45
    2-ethylhexyl acetate 2.54
    1,2,4-trichlorobenzene 4.41
    4-methylpyridine 9.37
    dibutyl ether 3.48
    2,6-dimethyl-4-heptanol 2.51
    DEF 17.68
    dimethyl isosorbide 36.92
    tetrachloroethylene 8.4
    eugenol 18.3
    triacetin 16.97
    span 80 19.85
    1,4-butanediol 18.92
    1,1-dichloroethane 2.3
    2-methyl-1-pentanol 4.03
    methyl formate 50.86
    2-methyl-1-butanol 4.09
    n-decane 0.56
    butyronitrile 4.92
    3,7-dimethyl-1-octanol 4.76
    1-chlorooctane 1.82
    1-chlorotetradecane 1.05
    n-nonane 0.46
    undecane 0.44
    tert-butylcyclohexane 0.22
    cyclooctane 0.42
    cyclopentanol 8.7
    tetrahydropyran 11.49
    tert-amyl methyl ether 2.74
    2,5,8-trioxanonane 60.02
    1-hexene 0.49
    2-isopropoxyethanol 21.01
    2,2,2-trifluoroethanol 48.63
    methyl butyrate 6.36

    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