2,3,4,5,6,7-Hexahydro-7-methylcyclopent(b)azepin-8(1H)-one

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  • Identifiers

    CAS number
    97826-66-9

    Molecular formula
    C10H15NO

    SMILES
    CC1CC2=C(C1=O)NCCCC2

    Safety labels

  • Odor profile

    Fragrance
    Roasted 49.14%
    Nutty 47.78%
    Caramellic 41.7%
    Burnt 40.11%
    Popcorn 38.28%
    Sweet 29.52%
    Coffee 25.3%
    Earthy 24.28%
    Musty 22.87%
    Woody 21.75%

     

    Flavor
    Bitter 62.93%
    Animal 25.43%
    Alkaline 21.94%
    Shrimp 21.85%
    Lovage 21.29%
    Cereal 20.62%
    Basil 20.38%
    Cedarleaf 20.3%
    Leaves 20.08%
    Maple syrup 20.02%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    6.94 (neutral)

    Molecular weight
    165.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    276°C

    Melting point expt.

    • 61 - 63 °C

    Flash point

    • 131.06 ˚C est.

  • Synonyms

    • 2,3,4,5,6,7-Hexahydro-7-methylcyclopent[b]azepin-8(1H)-one
    • 7-methyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one
    • 97826-66-9
    • 2,3,4,5,6,7-Hexahydro-7-methylcyclopent(b)azepin-8(1H)-one
    • 7-methyl-1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta(b)azepin-8-one
    • RefChem:243812
    • CHEBI:173455
    • RYGXXXQBRORLIJ-UHFFFAOYSA-N
    • DTXSID401192365
    • 7-methyl-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]azepin-8-one
    • 7-methyl-2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one
    • 7-methyl-2,3,4,5,6,7-hexahydrocyclopent[b]azepin-8(1H)-one
    • 7-Methyl-2,3,4,5,6,7-hexahydrocyclopenta[b]azepin-8(1H)-one
    • 97826-66-9

  • Applications

    2,3,4,5,6,7-Hexahydro-7-methylcyclopent(b)azepin-8(1H)-one (CAS 97826-66-9) is primarily used as an intermediate in pharmaceutical research and medicinal chemistry, providing a bicyclic azepinone framework for designing diverse compound libraries. It is commonly employed as a building block in synthetic routes to prepare azepinone-containing derivatives. In addition, the compound may serve as a precursor in polymer and plastics chemistry, enabling exploration of specialty materials that incorporate azepinone motifs. In research and development settings, it can be evaluated for use in coatings or adhesives formulations as a reactive intermediate, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 191.81
    methanol 410.21
    isopropanol 123.94
    water 15.14
    ethyl acetate 119.03
    n-propanol 148.06
    acetone 213.22
    n-butanol 116.98
    acetonitrile 197.51
    DMF 504.41
    toluene 126.98
    isobutanol 115.09
    1,4-dioxane 309.74
    methyl acetate 158.24
    THF 298.13
    2-butanone 167.46
    n-pentanol 95.85
    sec-butanol 88.62
    n-hexane 3.76
    ethylene glycol 110.57
    NMP 404.25
    cyclohexane 11.44
    DMSO 408.64
    n-butyl acetate 126.26
    n-octanol 92.39
    chloroform 995.48
    n-propyl acetate 108.38
    acetic acid 288.42
    dichloromethane 831.56
    cyclohexanone 286.75
    propylene glycol 83.5
    isopropyl acetate 86.48
    DMAc 302.25
    2-ethoxyethanol 192.45
    isopentanol 107.32
    n-heptane 7.22
    ethyl formate 206.44
    1,2-dichloroethane 334.72
    n-hexanol 108.47
    2-methoxyethanol 296.28
    isobutyl acetate 80.14
    tetrachloromethane 140.73
    n-pentyl acetate 123.92
    transcutol 479.83
    n-heptanol 89.94
    ethylbenzene 65.55
    MIBK 99.83
    2-propoxyethanol 208.25
    tert-butanol 112.06
    MTBE 68.88
    2-butoxyethanol 174.7
    propionic acid 191.63
    o-xylene 92.35
    formic acid 228.77
    diethyl ether 64.72
    m-xylene 93.57
    p-xylene 93.31
    chlorobenzene 287.63
    dimethyl carbonate 93.64
    n-octane 6.43
    formamide 265.59
    cyclopentanone 368.94
    2-pentanone 120.2
    anisole 149.3
    cyclopentyl methyl ether 108.54
    gamma-butyrolactone 463.38
    1-methoxy-2-propanol 177.83
    pyridine 413.62
    3-pentanone 95.51
    furfural 616.98
    n-dodecane 8.99
    diethylene glycol 221.8
    diisopropyl ether 27.04
    tert-amyl alcohol 89.85
    acetylacetone 190.17
    n-hexadecane 10.27
    acetophenone 170.74
    methyl propionate 116.31
    isopentyl acetate 118.84
    trichloroethylene 786.77
    n-nonanol 81.5
    cyclohexanol 98.91
    benzyl alcohol 169.61
    2-ethylhexanol 69.44
    isooctanol 78.43
    dipropyl ether 46.87
    1,2-dichlorobenzene 282.78
    ethyl lactate 90.6
    propylene carbonate 286.36
    n-methylformamide 320.45
    2-pentanol 61.51
    n-pentane 5.12
    1-propoxy-2-propanol 137.15
    1-methoxy-2-propyl acetate 131.0
    2-(2-methoxypropoxy) propanol 143.5
    mesitylene 61.55
    ε-caprolactone 239.29
    p-cymene 60.67
    epichlorohydrin 441.44
    1,1,1-trichloroethane 304.57
    2-aminoethanol 150.84
    morpholine-4-carbaldehyde 422.71
    sulfolane 526.16
    2,2,4-trimethylpentane 6.99
    2-methyltetrahydrofuran 170.79
    n-hexyl acetate 155.23
    isooctane 6.65
    2-(2-butoxyethoxy)ethanol 194.26
    sec-butyl acetate 71.63
    tert-butyl acetate 98.85
    decalin 11.95
    glycerin 153.14
    diglyme 369.92
    acrylic acid 249.34
    isopropyl myristate 65.47
    n-butyric acid 208.31
    acetyl acetate 120.82
    di(2-ethylhexyl) phthalate 88.03
    ethyl propionate 89.0
    nitromethane 449.05
    1,2-diethoxyethane 139.35
    benzonitrile 328.24
    trioctyl phosphate 62.94
    1-bromopropane 122.41
    gamma-valerolactone 456.06
    n-decanol 61.3
    triethyl phosphate 66.71
    4-methyl-2-pentanol 53.74
    propionitrile 168.84
    vinylene carbonate 358.09
    1,1,2-trichlorotrifluoroethane 358.13
    DMS 139.64
    cumene 54.81
    2-octanol 66.35
    2-hexanone 103.5
    octyl acetate 84.29
    limonene 66.57
    1,2-dimethoxyethane 256.44
    ethyl orthosilicate 60.7
    tributyl phosphate 68.5
    diacetone alcohol 123.85
    N,N-dimethylaniline 101.99
    acrylonitrile 303.3
    aniline 179.45
    1,3-propanediol 179.42
    bromobenzene 293.83
    dibromomethane 442.19
    1,1,2,2-tetrachloroethane 512.47
    2-methyl-cyclohexyl acetate 96.0
    tetrabutyl urea 89.41
    diisobutyl methanol 47.26
    2-phenylethanol 157.2
    styrene 89.79
    dioctyl adipate 93.31
    dimethyl sulfate 177.64
    ethyl butyrate 96.47
    methyl lactate 103.88
    butyl lactate 109.61
    diethyl carbonate 82.15
    propanediol butyl ether 163.14
    triethyl orthoformate 78.34
    p-tert-butyltoluene 52.19
    methyl 4-tert-butylbenzoate 161.33
    morpholine 254.16
    tert-butylamine 68.0
    n-dodecanol 48.09
    dimethoxymethane 203.6
    ethylene carbonate 253.44
    cyrene 169.05
    2-ethoxyethyl acetate 165.47
    2-ethylhexyl acetate 95.92
    1,2,4-trichlorobenzene 303.17
    4-methylpyridine 333.5
    dibutyl ether 64.94
    2,6-dimethyl-4-heptanol 47.26
    DEF 156.12
    dimethyl isosorbide 241.93
    tetrachloroethylene 403.79
    eugenol 178.05
    triacetin 165.93
    span 80 132.91
    1,4-butanediol 102.02
    1,1-dichloroethane 305.29
    2-methyl-1-pentanol 88.43
    methyl formate 300.27
    2-methyl-1-butanol 97.42
    n-decane 12.65
    butyronitrile 170.19
    3,7-dimethyl-1-octanol 79.33
    1-chlorooctane 57.36
    1-chlorotetradecane 26.88
    n-nonane 10.34
    undecane 10.35
    tert-butylcyclohexane 11.37
    cyclooctane 5.16
    cyclopentanol 130.72
    tetrahydropyran 156.38
    tert-amyl methyl ether 52.48
    2,5,8-trioxanonane 256.59
    1-hexene 21.36
    2-isopropoxyethanol 131.8
    2,2,2-trifluoroethanol 161.75
    methyl butyrate 127.09

    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