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

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  • Identifiers

    CAS number
    81978-77-0

    Molecular formula
    C9H13NO

    SMILES
    C1CCNC2=C(C1)CCC2=O

    Safety labels

  • Odor profile

    Fragrance
    Nutty 48.22%
    Roasted 43.6%
    Popcorn 38.11%
    Caramellic 37.58%
    Burnt 35.71%
    Sweet 34.11%
    Fishy 28.07%
    Animal 25.05%
    Musty 23.4%
    Earthy 23.28%

     

    Flavor
    Bitter 56.35%
    Animal 31.84%
    Alkaline 22.98%
    Shrimp 22.89%
    Amine 22.81%
    Cereal 21.28%
    Lovage 20.64%
    Maple syrup 20.03%
    Taco 19.97%
    Basil 19.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.16 (neutral)

    Molecular weight
    151.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    276°C

    Melting point expt.

    • 82 °C

    Flash point

    • 132.11 ˚C est.

  • Synonyms

    • 2,3,4,5,6,7-Hexahydrocyclopent[b]azepin-8(1H)-one
    • 81978-77-0
    • 1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta[b]azepin-8-one
    • 1H,2H,3H,4H,5H,6H,7H,8H-cyclopenta(b)azepin-8-one
    • 2,3,4,5,6,7-Hexahydrocyclopent(b)azepin-8(1H)-one
    • RefChem:243814
    • 2,3,4,5,6,7-hexahydro-cyclopent[b]azepin-8(1H)-one
    • 2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]azepin-8-one
    • SCHEMBL18065857
    • DTXSID70423883
    • CHEBI:173408
    • XZTJVKYWRODILK-UHFFFAOYSA-N
    • 2,3,4,5,6,7-Hexahydrocyclopenta[b]azepin-8(1H)-one
    • 81978-77-0

  • Applications

    2,3,4,5,6,7-Hexahydrocyclopent(b)azepin-8(1H)-one, CAS 81978-77-0, is primarily used as an intermediate and structural scaffold for heterocyclic azepinone compounds in pharmaceutical synthesis; it is commonly evaluated in medicinal chemistry as a building block to access diverse analogs and libraries for drug discovery; it is used in research settings as a precursor for synthetic routes toward azepinone-containing compounds; it may be employed as a specialized intermediate in industrial chemical synthesis and process development; all applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 278.77
    methanol 760.7
    isopropanol 152.78
    water 27.31
    ethyl acetate 167.66
    n-propanol 192.21
    acetone 328.49
    n-butanol 140.14
    acetonitrile 275.34
    DMF 874.08
    toluene 97.37
    isobutanol 128.19
    1,4-dioxane 606.16
    methyl acetate 213.02
    THF 413.59
    2-butanone 215.58
    n-pentanol 107.43
    sec-butanol 97.97
    n-hexane 4.15
    ethylene glycol 234.8
    NMP 599.16
    cyclohexane 7.06
    DMSO 984.06
    n-butyl acetate 120.81
    n-octanol 78.83
    chloroform 883.89
    n-propyl acetate 122.71
    acetic acid 445.51
    dichloromethane 757.78
    cyclohexanone 342.32
    propylene glycol 133.65
    isopropyl acetate 112.63
    DMAc 436.01
    2-ethoxyethanol 326.86
    isopentanol 115.19
    n-heptane 6.19
    ethyl formate 223.16
    1,2-dichloroethane 390.82
    n-hexanol 113.63
    2-methoxyethanol 538.46
    isobutyl acetate 85.58
    tetrachloromethane 121.86
    n-pentyl acetate 117.06
    transcutol 834.92
    n-heptanol 82.19
    ethylbenzene 49.43
    MIBK 115.14
    2-propoxyethanol 300.16
    tert-butanol 135.63
    MTBE 94.47
    2-butoxyethanol 213.61
    propionic acid 255.7
    o-xylene 69.31
    formic acid 510.56
    diethyl ether 97.14
    m-xylene 70.48
    p-xylene 68.69
    chlorobenzene 266.85
    dimethyl carbonate 129.94
    n-octane 4.84
    formamide 532.64
    cyclopentanone 509.56
    2-pentanone 163.37
    anisole 160.78
    cyclopentyl methyl ether 150.76
    gamma-butyrolactone 649.43
    1-methoxy-2-propanol 302.41
    pyridine 505.41
    3-pentanone 123.91
    furfural 751.39
    n-dodecane 6.46
    diethylene glycol 341.44
    diisopropyl ether 30.43
    tert-amyl alcohol 97.51
    acetylacetone 284.33
    n-hexadecane 7.3
    acetophenone 169.84
    methyl propionate 159.67
    isopentyl acetate 107.95
    trichloroethylene 831.1
    n-nonanol 68.04
    cyclohexanol 96.33
    benzyl alcohol 172.91
    2-ethylhexanol 61.47
    isooctanol 67.56
    dipropyl ether 53.15
    1,2-dichlorobenzene 239.54
    ethyl lactate 100.86
    propylene carbonate 312.41
    n-methylformamide 568.46
    2-pentanol 70.92
    n-pentane 4.78
    1-propoxy-2-propanol 158.14
    1-methoxy-2-propyl acetate 152.76
    2-(2-methoxypropoxy) propanol 157.9
    mesitylene 48.9
    ε-caprolactone 293.03
    p-cymene 40.25
    epichlorohydrin 595.01
    1,1,1-trichloroethane 283.82
    2-aminoethanol 277.03
    morpholine-4-carbaldehyde 646.21
    sulfolane 734.38
    2,2,4-trimethylpentane 6.32
    2-methyltetrahydrofuran 216.44
    n-hexyl acetate 152.37
    isooctane 6.03
    2-(2-butoxyethoxy)ethanol 238.3
    sec-butyl acetate 79.95
    tert-butyl acetate 119.71
    decalin 8.78
    glycerin 283.44
    diglyme 474.31
    acrylic acid 323.39
    isopropyl myristate 56.59
    n-butyric acid 241.79
    acetyl acetate 162.21
    di(2-ethylhexyl) phthalate 72.42
    ethyl propionate 103.15
    nitromethane 814.88
    1,2-diethoxyethane 175.84
    benzonitrile 274.57
    trioctyl phosphate 50.77
    1-bromopropane 122.0
    gamma-valerolactone 702.32
    n-decanol 51.1
    triethyl phosphate 61.54
    4-methyl-2-pentanol 57.37
    propionitrile 205.62
    vinylene carbonate 350.38
    1,1,2-trichlorotrifluoroethane 466.55
    DMS 156.59
    cumene 42.48
    2-octanol 55.2
    2-hexanone 118.24
    octyl acetate 72.58
    limonene 49.06
    1,2-dimethoxyethane 386.86
    ethyl orthosilicate 56.84
    tributyl phosphate 58.34
    diacetone alcohol 158.54
    N,N-dimethylaniline 101.13
    acrylonitrile 391.59
    aniline 197.4
    1,3-propanediol 301.48
    bromobenzene 257.36
    dibromomethane 381.1
    1,1,2,2-tetrachloroethane 549.04
    2-methyl-cyclohexyl acetate 83.48
    tetrabutyl urea 78.95
    diisobutyl methanol 42.18
    2-phenylethanol 144.92
    styrene 74.97
    dioctyl adipate 82.93
    dimethyl sulfate 248.0
    ethyl butyrate 91.13
    methyl lactate 142.37
    butyl lactate 105.55
    diethyl carbonate 71.95
    propanediol butyl ether 200.31
    triethyl orthoformate 72.55
    p-tert-butyltoluene 37.39
    methyl 4-tert-butylbenzoate 145.3
    morpholine 449.39
    tert-butylamine 74.55
    n-dodecanol 39.43
    dimethoxymethane 344.57
    ethylene carbonate 255.03
    cyrene 181.83
    2-ethoxyethyl acetate 197.2
    2-ethylhexyl acetate 86.42
    1,2,4-trichlorobenzene 276.39
    4-methylpyridine 347.22
    dibutyl ether 64.55
    2,6-dimethyl-4-heptanol 42.18
    DEF 219.5
    dimethyl isosorbide 257.7
    tetrachloroethylene 425.97
    eugenol 169.83
    triacetin 161.31
    span 80 137.15
    1,4-butanediol 155.98
    1,1-dichloroethane 296.08
    2-methyl-1-pentanol 94.0
    methyl formate 449.53
    2-methyl-1-butanol 103.65
    n-decane 9.33
    butyronitrile 167.64
    3,7-dimethyl-1-octanol 69.43
    1-chlorooctane 45.06
    1-chlorotetradecane 20.41
    n-nonane 7.63
    undecane 7.62
    tert-butylcyclohexane 9.4
    cyclooctane 3.53
    cyclopentanol 148.63
    tetrahydropyran 214.06
    tert-amyl methyl ether 66.79
    2,5,8-trioxanonane 299.57
    1-hexene 23.03
    2-isopropoxyethanol 196.74
    2,2,2-trifluoroethanol 235.56
    methyl butyrate 144.07

    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