1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one

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  • Identifiers

    CAS number
    104704-38-3

    Molecular formula
    C9H13NO

    SMILES
    CC1CC2=C(C1=O)NCCC2

    Safety labels

  • Odor profile

    Fragrance
    Roasted 49.24%
    Nutty 48.6%
    Caramellic 44.5%
    Burnt 42.65%
    Popcorn 36.99%
    Sweet 31.73%
    Coffee 26.36%
    Earthy 21.88%
    Musty 20.47%
    Odorless 19.34%

     

    Flavor
    Bitter 68.89%
    Animal 22.14%
    Alkaline 21.15%
    Shrimp 21.07%
    Lovage 20.81%
    Cereal 20.3%
    Cedarleaf 20.1%
    Basil 19.97%
    Taco 19.87%
    Leaves 19.57%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    7.31 (neutral)

    Molecular weight
    151.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    259°C

    Flash point

    • 125.76 ˚C est.

  • Synonyms

    • 1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one
    • 6-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
    • 104704-38-3
    • 6-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta(b)pyridin-7-one
    • 1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta(b)pyridin-7-one
    • RefChem:214291
    • 6-methyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
    • CHEBI:173406
    • LFRLCCUBWRWDCF-UHFFFAOYSA-N
    • 6-methyl-1,2,3,4,5,6-hexahydrocyclopenta[b]pyridin-7-one
    • DTXSID001187198
    • 1,2,3,4,5,6-Hexahydro-6-methyl-7H-1-pyrindin-7-one, 12CI
    • 104704-38-3

  • Applications

    1,2,3,4,5,6-Hexahydro-6-methyl-7H-cyclopenta[b]pyridin-7-one (CAS 104704-38-3) is primarily used as an intermediate in pharmaceutical synthesis, serving as a versatile heterocyclic building block for developing new core structures in medicinal chemistry. In R&D contexts, it is often evaluated as a chiral starting material for constructing bicyclic amide and piperidine-type frameworks, enabling lead-optimization projects. The compound can also function as an intermediate in industrial chemical manufacturing to prepare related heterocycles and derivatives, and may be explored for catalyst or ligand development due to its rigid ring system. Applications depend on formulation and local regulations, but this scaffold is commonly considered for synthetic routes to active pharmaceutical ingredients and related compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 204.14
    methanol 421.72
    isopropanol 122.36
    water 17.7
    ethyl acetate 102.21
    n-propanol 137.82
    acetone 164.22
    n-butanol 107.63
    acetonitrile 152.46
    DMF 265.22
    toluene 48.36
    isobutanol 96.52
    1,4-dioxane 276.59
    methyl acetate 115.73
    THF 235.58
    2-butanone 115.44
    n-pentanol 74.39
    sec-butanol 72.69
    n-hexane 2.87
    ethylene glycol 147.0
    NMP 202.14
    cyclohexane 3.61
    DMSO 280.46
    n-butyl acetate 89.98
    n-octanol 73.3
    chloroform 437.03
    n-propyl acetate 74.86
    acetic acid 261.65
    dichloromethane 355.6
    cyclohexanone 169.57
    propylene glycol 101.6
    isopropyl acetate 76.63
    DMAc 151.97
    2-ethoxyethanol 187.44
    isopentanol 92.68
    n-heptane 3.48
    ethyl formate 130.02
    1,2-dichloroethane 176.52
    n-hexanol 90.8
    2-methoxyethanol 309.21
    isobutyl acetate 57.23
    tetrachloromethane 58.74
    n-pentyl acetate 93.27
    transcutol 649.02
    n-heptanol 74.02
    ethylbenzene 30.15
    MIBK 80.0
    2-propoxyethanol 219.73
    tert-butanol 105.87
    MTBE 57.56
    2-butoxyethanol 169.72
    propionic acid 141.69
    o-xylene 40.64
    formic acid 232.35
    diethyl ether 60.55
    m-xylene 48.57
    p-xylene 43.44
    chlorobenzene 128.57
    dimethyl carbonate 62.37
    n-octane 3.41
    formamide 219.88
    cyclopentanone 235.23
    2-pentanone 95.93
    anisole 78.59
    cyclopentyl methyl ether 84.51
    gamma-butyrolactone 315.22
    1-methoxy-2-propanol 202.95
    pyridine 203.29
    3-pentanone 64.37
    furfural 359.97
    n-dodecane 4.91
    diethylene glycol 259.65
    diisopropyl ether 20.98
    tert-amyl alcohol 74.38
    acetylacetone 148.65
    n-hexadecane 5.5
    acetophenone 89.21
    methyl propionate 84.46
    isopentyl acetate 90.27
    trichloroethylene 413.7
    n-nonanol 60.64
    cyclohexanol 66.04
    benzyl alcohol 96.96
    2-ethylhexanol 50.63
    isooctanol 61.86
    dipropyl ether 30.51
    1,2-dichlorobenzene 127.5
    ethyl lactate 71.58
    propylene carbonate 179.48
    n-methylformamide 232.47
    2-pentanol 60.97
    n-pentane 3.33
    1-propoxy-2-propanol 128.69
    1-methoxy-2-propyl acetate 113.14
    2-(2-methoxypropoxy) propanol 135.11
    mesitylene 32.97
    ε-caprolactone 164.06
    p-cymene 29.21
    epichlorohydrin 311.89
    1,1,1-trichloroethane 147.99
    2-aminoethanol 169.19
    morpholine-4-carbaldehyde 287.74
    sulfolane 307.85
    2,2,4-trimethylpentane 4.14
    2-methyltetrahydrofuran 123.41
    n-hexyl acetate 127.3
    isooctane 4.59
    2-(2-butoxyethoxy)ethanol 202.53
    sec-butyl acetate 52.69
    tert-butyl acetate 81.76
    decalin 5.49
    glycerin 190.04
    diglyme 327.48
    acrylic acid 175.81
    isopropyl myristate 45.97
    n-butyric acid 165.93
    acetyl acetate 96.6
    di(2-ethylhexyl) phthalate 63.56
    ethyl propionate 60.65
    nitromethane 338.79
    1,2-diethoxyethane 126.24
    benzonitrile 157.19
    trioctyl phosphate 46.37
    1-bromopropane 67.18
    gamma-valerolactone 331.54
    n-decanol 45.4
    triethyl phosphate 41.91
    4-methyl-2-pentanol 49.64
    propionitrile 115.11
    vinylene carbonate 201.9
    1,1,2-trichlorotrifluoroethane 233.38
    DMS 113.74
    cumene 29.2
    2-octanol 52.82
    2-hexanone 74.63
    octyl acetate 60.49
    limonene 31.62
    1,2-dimethoxyethane 195.01
    ethyl orthosilicate 39.63
    tributyl phosphate 52.56
    diacetone alcohol 110.15
    N,N-dimethylaniline 57.98
    acrylonitrile 201.31
    aniline 103.63
    1,3-propanediol 187.75
    bromobenzene 119.17
    dibromomethane 186.08
    1,1,2,2-tetrachloroethane 262.73
    2-methyl-cyclohexyl acetate 62.61
    tetrabutyl urea 62.1
    diisobutyl methanol 35.53
    2-phenylethanol 106.78
    styrene 37.04
    dioctyl adipate 62.31
    dimethyl sulfate 102.49
    ethyl butyrate 58.82
    methyl lactate 91.82
    butyl lactate 90.37
    diethyl carbonate 49.27
    propanediol butyl ether 179.28
    triethyl orthoformate 48.43
    p-tert-butyltoluene 26.66
    methyl 4-tert-butylbenzoate 107.69
    morpholine 219.27
    tert-butylamine 57.97
    n-dodecanol 34.61
    dimethoxymethane 170.67
    ethylene carbonate 148.15
    cyrene 115.97
    2-ethoxyethyl acetate 145.09
    2-ethylhexyl acetate 67.2
    1,2,4-trichlorobenzene 144.99
    4-methylpyridine 171.88
    dibutyl ether 46.44
    2,6-dimethyl-4-heptanol 35.53
    DEF 96.96
    dimethyl isosorbide 179.7
    tetrachloroethylene 204.77
    eugenol 129.45
    triacetin 118.63
    span 80 113.88
    1,4-butanediol 100.07
    1,1-dichloroethane 161.89
    2-methyl-1-pentanol 69.65
    methyl formate 206.37
    2-methyl-1-butanol 80.36
    n-decane 6.97
    butyronitrile 108.03
    3,7-dimethyl-1-octanol 63.65
    1-chlorooctane 35.49
    1-chlorotetradecane 15.82
    n-nonane 5.56
    undecane 5.74
    tert-butylcyclohexane 6.18
    cyclooctane 2.07
    cyclopentanol 89.0
    tetrahydropyran 106.44
    tert-amyl methyl ether 42.19
    2,5,8-trioxanonane 205.45
    1-hexene 15.25
    2-isopropoxyethanol 123.63
    2,2,2-trifluoroethanol 136.95
    methyl butyrate 81.72

    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