2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one

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  • Identifiers

    CAS number
    97826-67-0

    Molecular formula
    C10H13NO

    SMILES
    CC1CC2=C(C1=O)NCCC=C2

    Safety labels

  • Odor profile

    Fragrance
    Roasted 54.36%
    Nutty 50.98%
    Caramellic 43.66%
    Burnt 42.08%
    Popcorn 40.22%
    Sweet 26.04%
    Coffee 25.29%
    Spicy 23.99%
    Earthy 21.36%
    Meaty 21.28%

     

    Flavor
    Bitter 63.79%
    Animal 22.39%
    Shrimp 21.27%
    Alkaline 20.8%
    Lovage 20.41%
    Basil 20.33%
    Taco 19.85%
    Cereal 19.58%
    Maple syrup 19.56%
    Nitrile 19.45%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.7

    pKa est.
    6.39 (neutral)

    Molecular weight
    163.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    285°C

    Flash point

    • 137.13 ˚C est.

  • Synonyms

    • 2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one
    • 97826-67-0
    • 2,3,6,7-Tetrahydro-7-methylcyclopent(b)azepin-8(1H)-one
    • RefChem:244253
    • SCHEMBL1674783
    • CHEBI:173429
    • DTXSID001206491
    • 7-methyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]azepin-8-one
    • 7-Methyl-2,3,6,7-tetrahydrocyclopenta[b]azepin-8(1H)-one
    • 97826-67-0

  • Applications

    2,3,6,7-Tetrahydro-7-methylcyclopent[b]azepin-8(1H)-one (CAS 97826-67-0) is used as a pharmaceutical synthesis intermediate and medicinal chemistry building block, providing a heterocyclic lactam scaffold for further functionalization. It is often employed as a starting material or precursor for library generation in small-molecule synthesis to support SAR studies and lead diversification. The compound can serve in synthetic routes aimed at accessing diverse heterocyclic amide frameworks and is commonly evaluated in research and development settings for exploratory drug-discovery projects, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 104.07
    methanol 200.81
    isopropanol 73.08
    water 12.59
    ethyl acetate 75.4
    n-propanol 83.31
    acetone 136.9
    n-butanol 72.37
    acetonitrile 113.35
    DMF 413.01
    toluene 97.91
    isobutanol 70.0
    1,4-dioxane 193.76
    methyl acetate 102.78
    THF 182.77
    2-butanone 113.21
    n-pentanol 69.49
    sec-butanol 60.64
    n-hexane 4.53
    ethylene glycol 78.45
    NMP 339.05
    cyclohexane 10.21
    DMSO 313.54
    n-butyl acetate 76.45
    n-octanol 67.29
    chloroform 529.91
    n-propyl acetate 73.07
    acetic acid 143.09
    dichloromethane 477.32
    cyclohexanone 185.41
    propylene glycol 56.87
    isopropyl acetate 57.64
    DMAc 280.06
    2-ethoxyethanol 136.34
    isopentanol 71.18
    n-heptane 8.1
    ethyl formate 116.28
    1,2-dichloroethane 217.32
    n-hexanol 73.46
    2-methoxyethanol 186.91
    isobutyl acetate 55.15
    tetrachloromethane 88.99
    n-pentyl acetate 78.54
    transcutol 312.68
    n-heptanol 63.12
    ethylbenzene 56.47
    MIBK 73.43
    2-propoxyethanol 139.47
    tert-butanol 72.08
    MTBE 51.1
    2-butoxyethanol 115.36
    propionic acid 109.23
    o-xylene 75.9
    formic acid 118.5
    diethyl ether 49.35
    m-xylene 74.29
    p-xylene 76.57
    chlorobenzene 171.57
    dimethyl carbonate 80.26
    n-octane 6.74
    formamide 159.14
    cyclopentanone 241.64
    2-pentanone 85.62
    anisole 116.07
    cyclopentyl methyl ether 80.51
    gamma-butyrolactone 281.72
    1-methoxy-2-propanol 122.84
    pyridine 240.89
    3-pentanone 76.05
    furfural 361.3
    n-dodecane 8.64
    diethylene glycol 153.88
    diisopropyl ether 23.64
    tert-amyl alcohol 62.56
    acetylacetone 129.87
    n-hexadecane 9.84
    acetophenone 126.02
    methyl propionate 86.84
    isopentyl acetate 74.32
    trichloroethylene 445.44
    n-nonanol 59.51
    cyclohexanol 65.57
    benzyl alcohol 118.31
    2-ethylhexanol 52.37
    isooctanol 54.63
    dipropyl ether 39.9
    1,2-dichlorobenzene 172.34
    ethyl lactate 69.4
    propylene carbonate 173.45
    n-methylformamide 197.59
    2-pentanol 44.49
    n-pentane 6.04
    1-propoxy-2-propanol 93.66
    1-methoxy-2-propyl acetate 92.36
    2-(2-methoxypropoxy) propanol 109.16
    mesitylene 51.87
    ε-caprolactone 152.69
    p-cymene 47.72
    epichlorohydrin 270.63
    1,1,1-trichloroethane 185.86
    2-aminoethanol 94.09
    morpholine-4-carbaldehyde 313.1
    sulfolane 366.95
    2,2,4-trimethylpentane 7.44
    2-methyltetrahydrofuran 113.92
    n-hexyl acetate 101.27
    isooctane 6.65
    2-(2-butoxyethoxy)ethanol 141.67
    sec-butyl acetate 52.81
    tert-butyl acetate 67.36
    decalin 12.18
    glycerin 103.01
    diglyme 255.1
    acrylic acid 146.15
    isopropyl myristate 50.47
    n-butyric acid 108.97
    acetyl acetate 75.65
    di(2-ethylhexyl) phthalate 64.52
    ethyl propionate 68.76
    nitromethane 247.31
    1,2-diethoxyethane 101.36
    benzonitrile 190.38
    trioctyl phosphate 47.35
    1-bromopropane 86.06
    gamma-valerolactone 283.04
    n-decanol 46.94
    triethyl phosphate 53.45
    4-methyl-2-pentanol 41.32
    propionitrile 100.43
    vinylene carbonate 213.31
    1,1,2-trichlorotrifluoroethane 229.06
    DMS 104.63
    cumene 47.5
    2-octanol 47.49
    2-hexanone 76.21
    octyl acetate 62.48
    limonene 53.69
    1,2-dimethoxyethane 189.08
    ethyl orthosilicate 49.5
    tributyl phosphate 51.61
    diacetone alcohol 91.04
    N,N-dimethylaniline 88.86
    acrylonitrile 167.68
    aniline 114.9
    1,3-propanediol 102.16
    bromobenzene 181.04
    dibromomethane 265.75
    1,1,2,2-tetrachloroethane 304.94
    2-methyl-cyclohexyl acetate 72.35
    tetrabutyl urea 71.12
    diisobutyl methanol 37.31
    2-phenylethanol 107.82
    styrene 71.59
    dioctyl adipate 70.31
    dimethyl sulfate 152.31
    ethyl butyrate 69.62
    methyl lactate 80.53
    butyl lactate 75.18
    diethyl carbonate 62.07
    propanediol butyl ether 113.96
    triethyl orthoformate 59.02
    p-tert-butyltoluene 42.72
    methyl 4-tert-butylbenzoate 117.93
    morpholine 159.49
    tert-butylamine 48.26
    n-dodecanol 38.29
    dimethoxymethane 160.32
    ethylene carbonate 148.56
    cyrene 136.52
    2-ethoxyethyl acetate 108.41
    2-ethylhexyl acetate 62.4
    1,2,4-trichlorobenzene 194.37
    4-methylpyridine 200.66
    dibutyl ether 49.44
    2,6-dimethyl-4-heptanol 37.31
    DEF 122.06
    dimethyl isosorbide 179.42
    tetrachloroethylene 233.78
    eugenol 129.58
    triacetin 119.88
    span 80 97.42
    1,4-butanediol 72.94
    1,1-dichloroethane 184.4
    2-methyl-1-pentanol 67.72
    methyl formate 188.5
    2-methyl-1-butanol 66.0
    n-decane 11.77
    butyronitrile 100.08
    3,7-dimethyl-1-octanol 57.69
    1-chlorooctane 45.46
    1-chlorotetradecane 23.4
    n-nonane 10.14
    undecane 9.94
    tert-butylcyclohexane 11.09
    cyclooctane 5.54
    cyclopentanol 83.83
    tetrahydropyran 97.62
    tert-amyl methyl ether 44.35
    2,5,8-trioxanonane 188.6
    1-hexene 20.22
    2-isopropoxyethanol 99.01
    2,2,2-trifluoroethanol 100.41
    methyl butyrate 92.76

    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