Agrocybenine

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  • Identifiers

    CAS number
    178764-92-6

    Molecular formula
    C12H18N2O

    SMILES
    CC1=C2C(=NC(C1=O)(C)C)CC(N2)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Nutty 41.9%
    Roasted 41.61%
    Sweet 35.54%
    Burnt 34.81%
    Earthy 32.76%
    Woody 32.57%
    Musty 29.17%
    Caramellic 28.39%
    Coffee 25.16%
    Popcorn 25.04%

     

    Flavor
    Bitter 34.02%
    Musty 25.6%
    Earthy 24.73%
    Roasted 23.66%
    Tobacco 22.59%
    Nutty 22.21%
    Soybean 22.2%
    Red fruit 21.99%
    Ripe apricot 21.93%
    Taco 21.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.93 (neutral)

    Molecular weight
    206.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    292°C

    Flash point

    • 149.72 ˚C est.

  • Synonyms

    • Agrocybenine
    • 178764-92-6
    • 2,2,5,5,7-pentamethyl-1,3-dihydropyrrolo[3,2-b]pyridin-6-one
    • orb1683208
    • CHEMBL4166595
    • SCHEMBL30286506
    • CHEBI:172449
    • DTXSID001152171
    • DHA76492
    • 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[3,2-b]pyridin-6-one
    • 2,2,5,5,7-Pentamethyl-1,2,3,5-tetrahydro-6H-pyrrolo[3,2-b]pyridin-6-one
    • 2,2,5,5,7-pentamethyl-1H,2H,3H,5H,6H-pyrrolo[3,2-b]pyridin-6-one
    • AKOS040761326
    • FS-9414
    • CS-0023406
    • 1,2,3,5-Tetrahydro-2,2,5,5,7-pentamethyl-6H-pyrrolo[2,3-b]pyridin-6-one, 9CI
    • 178764-92-6

  • Applications

    Agrocybenine (CAS 178764-92-6) is commonly evaluated as an intermediate in chemical synthesis and may function as a solvent or processing aid in industrial manufacturing; it is sometimes used as an odorant or fixative in fragrance formulations; it can be employed as an additive in polymers/plastics (as a stabilizer or processing aid); it is applicable in coatings and inks as a functional additive; and it may appear in household products or cleaning formulations as a solvent carrier for active ingredients, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13.28
    methanol 28.77
    isopropanol 11.62
    water 2.77
    ethyl acetate 26.87
    n-propanol 14.22
    acetone 26.09
    n-butanol 12.16
    acetonitrile 27.34
    DMF 67.53
    toluene 31.92
    isobutanol 14.44
    1,4-dioxane 47.96
    methyl acetate 34.17
    THF 71.77
    2-butanone 26.6
    n-pentanol 12.09
    sec-butanol 13.8
    n-hexane 1.44
    ethylene glycol 17.43
    NMP 148.54
    cyclohexane 3.45
    DMSO 40.23
    n-butyl acetate 35.26
    n-octanol 21.6
    chloroform 124.55
    n-propyl acetate 22.32
    acetic acid 40.08
    dichloromethane 88.64
    cyclohexanone 61.57
    propylene glycol 21.57
    isopropyl acetate 20.17
    DMAc 91.57
    2-ethoxyethanol 17.64
    isopentanol 12.65
    n-heptane 2.26
    ethyl formate 31.02
    1,2-dichloroethane 36.44
    n-hexanol 26.92
    2-methoxyethanol 32.99
    isobutyl acetate 21.93
    tetrachloromethane 19.47
    n-pentyl acetate 30.96
    transcutol 45.31
    n-heptanol 19.94
    ethylbenzene 20.03
    MIBK 16.81
    2-propoxyethanol 47.43
    tert-butanol 14.71
    MTBE 11.36
    2-butoxyethanol 31.44
    propionic acid 32.74
    o-xylene 29.13
    formic acid 29.6
    diethyl ether 9.97
    m-xylene 29.73
    p-xylene 32.16
    chlorobenzene 49.84
    dimethyl carbonate 26.46
    n-octane 1.96
    formamide 24.83
    cyclopentanone 78.41
    2-pentanone 19.21
    anisole 32.48
    cyclopentyl methyl ether 31.94
    gamma-butyrolactone 110.16
    1-methoxy-2-propanol 27.42
    pyridine 61.6
    3-pentanone 21.45
    furfural 120.93
    n-dodecane 2.7
    diethylene glycol 53.07
    diisopropyl ether 5.49
    tert-amyl alcohol 15.87
    acetylacetone 37.19
    n-hexadecane 3.07
    acetophenone 46.58
    methyl propionate 31.8
    isopentyl acetate 35.51
    trichloroethylene 93.99
    n-nonanol 20.52
    cyclohexanol 23.53
    benzyl alcohol 37.2
    2-ethylhexanol 21.43
    isooctanol 17.21
    dipropyl ether 12.62
    1,2-dichlorobenzene 56.62
    ethyl lactate 26.21
    propylene carbonate 85.03
    n-methylformamide 37.88
    2-pentanol 9.15
    n-pentane 1.49
    1-propoxy-2-propanol 35.94
    1-methoxy-2-propyl acetate 46.73
    2-(2-methoxypropoxy) propanol 45.3
    mesitylene 18.38
    ε-caprolactone 64.61
    p-cymene 21.76
    epichlorohydrin 69.43
    1,1,1-trichloroethane 43.44
    2-aminoethanol 20.26
    morpholine-4-carbaldehyde 103.8
    sulfolane 112.58
    2,2,4-trimethylpentane 2.03
    2-methyltetrahydrofuran 43.59
    n-hexyl acetate 44.59
    isooctane 1.38
    2-(2-butoxyethoxy)ethanol 41.36
    sec-butyl acetate 17.03
    tert-butyl acetate 21.19
    decalin 3.87
    glycerin 35.16
    diglyme 54.92
    acrylic acid 41.27
    isopropyl myristate 20.34
    n-butyric acid 31.15
    acetyl acetate 32.95
    di(2-ethylhexyl) phthalate 39.36
    ethyl propionate 22.31
    nitromethane 62.92
    1,2-diethoxyethane 19.42
    benzonitrile 57.99
    trioctyl phosphate 25.67
    1-bromopropane 18.36
    gamma-valerolactone 101.93
    n-decanol 17.02
    triethyl phosphate 24.77
    4-methyl-2-pentanol 8.99
    propionitrile 24.31
    vinylene carbonate 91.42
    1,1,2-trichlorotrifluoroethane 76.59
    DMS 54.58
    cumene 18.11
    2-octanol 15.81
    2-hexanone 18.86
    octyl acetate 28.5
    limonene 22.52
    1,2-dimethoxyethane 31.19
    ethyl orthosilicate 22.26
    tributyl phosphate 27.66
    diacetone alcohol 28.25
    N,N-dimethylaniline 31.11
    acrylonitrile 37.79
    aniline 34.21
    1,3-propanediol 18.76
    bromobenzene 50.66
    dibromomethane 54.16
    1,1,2,2-tetrachloroethane 75.66
    2-methyl-cyclohexyl acetate 37.83
    tetrabutyl urea 33.51
    diisobutyl methanol 12.84
    2-phenylethanol 53.43
    styrene 20.49
    dioctyl adipate 31.28
    dimethyl sulfate 49.1
    ethyl butyrate 26.14
    methyl lactate 34.59
    butyl lactate 36.31
    diethyl carbonate 24.74
    propanediol butyl ether 37.03
    triethyl orthoformate 24.61
    p-tert-butyltoluene 19.8
    methyl 4-tert-butylbenzoate 51.18
    morpholine 41.89
    tert-butylamine 9.71
    n-dodecanol 14.31
    dimethoxymethane 35.82
    ethylene carbonate 65.57
    cyrene 66.27
    2-ethoxyethyl acetate 38.84
    2-ethylhexyl acetate 32.25
    1,2,4-trichlorobenzene 76.03
    4-methylpyridine 64.81
    dibutyl ether 13.32
    2,6-dimethyl-4-heptanol 12.84
    DEF 32.08
    dimethyl isosorbide 89.04
    tetrachloroethylene 54.93
    eugenol 55.43
    triacetin 50.62
    span 80 47.54
    1,4-butanediol 13.43
    1,1-dichloroethane 36.06
    2-methyl-1-pentanol 15.02
    methyl formate 43.7
    2-methyl-1-butanol 14.56
    n-decane 3.79
    butyronitrile 21.52
    3,7-dimethyl-1-octanol 23.83
    1-chlorooctane 14.81
    1-chlorotetradecane 7.56
    n-nonane 3.19
    undecane 3.13
    tert-butylcyclohexane 3.51
    cyclooctane 1.79
    cyclopentanol 30.9
    tetrahydropyran 32.37
    tert-amyl methyl ether 13.19
    2,5,8-trioxanonane 54.54
    1-hexene 5.38
    2-isopropoxyethanol 16.4
    2,2,2-trifluoroethanol 31.03
    methyl butyrate 30.0

    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