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

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  • Identifiers

    CAS number
    104704-30-5

    Molecular formula
    C8H11NO

    SMILES
    C1CC2=C(C(=O)CC2)NC1

    Safety labels

  • Odor profile

    Fragrance
    Nutty 49.84%
    Roasted 43.16%
    Caramellic 38.83%
    Burnt 37.77%
    Popcorn 36.66%
    Sweet 36.54%
    Fishy 26.66%
    Musty 21.06%
    Earthy 20.69%
    Coffee 20.59%

     

    Flavor
    Bitter 61.06%
    Animal 28.09%
    Alkaline 22.07%
    Shrimp 21.85%
    Cereal 20.86%
    Amine 20.59%
    Lovage 20.14%
    Taco 19.8%
    Maple syrup 19.46%
    Very strong 19.41%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    7.4 (neutral)

    Molecular weight
    137.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Melting point expt.

    • 68 °C

    Flash point

    • 136.8 ˚C est.

  • Synonyms

    • 1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
    • 104704-30-5
    • DTXSID10423882
    • 1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
    • 1H,2H,3H,4H,5H,6H,7H-cyclopenta(b)pyridin-7-one
    • 1,2,3,4,5,6-Hexahydro-7H-cyclopenta(b)pyridin-7-one
    • RefChem:71253
    • DTXCID70374720
    • JOAMMKKZSZEDHD-UHFFFAOYSA-N
    • 1,2,3,4,5,6-hexahydrocyclopenta[b]pyridin-7-one
    • KV2U7ATG67
    • SCHEMBL18065852
    • CHEBI:173372
    • 1,2,3,4,5,6-Hexahydro-7H-1-pyrindin-7-one, 12CI
    • 7H-Cyclopenta[b]pyridin-7-one, 1,2,3,4,5,6-hexahydro-
    • 104704-30-5

  • Applications

    1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one (CAS 104704-30-5) is primarily used as a synthetic building block in pharmaceutical research, providing a saturated two-ring core for medicinal chemistry programs. It is commonly evaluated for drug discovery, serving as a scaffold for analogue synthesis and a component of heterocyclic libraries. It may act as a chiral building block in asymmetric synthesis and as a starting material for downstream transformations to target molecules. In fine chemicals manufacturing, it is used as a specialty intermediate for selective functionalizations and workflow development, with applications in method development and library generation in research settings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 119.48
    methanol 260.08
    isopropanol 64.0
    water 14.57
    ethyl acetate 84.86
    n-propanol 80.04
    acetone 92.36
    n-butanol 64.47
    acetonitrile 109.08
    DMF 204.0
    toluene 33.84
    isobutanol 53.53
    1,4-dioxane 211.92
    methyl acetate 75.13
    THF 131.44
    2-butanone 66.13
    n-pentanol 49.25
    sec-butanol 38.99
    n-hexane 1.7
    ethylene glycol 113.28
    NMP 160.52
    cyclohexane 2.98
    DMSO 240.85
    n-butyl acetate 63.44
    n-octanol 36.8
    chloroform 285.14
    n-propyl acetate 44.34
    acetic acid 287.56
    dichloromethane 245.26
    cyclohexanone 114.1
    propylene glycol 59.95
    isopropyl acetate 50.57
    DMAc 126.46
    2-ethoxyethanol 127.45
    isopentanol 58.39
    n-heptane 2.54
    ethyl formate 95.27
    1,2-dichloroethane 123.57
    n-hexanol 57.47
    2-methoxyethanol 220.88
    isobutyl acetate 32.55
    tetrachloromethane 35.4
    n-pentyl acetate 58.79
    transcutol 792.45
    n-heptanol 38.26
    ethylbenzene 15.57
    MIBK 44.47
    2-propoxyethanol 141.24
    tert-butanol 58.29
    MTBE 29.52
    2-butoxyethanol 99.09
    propionic acid 121.64
    o-xylene 25.28
    formic acid 287.53
    diethyl ether 42.89
    m-xylene 28.77
    p-xylene 23.21
    chlorobenzene 88.91
    dimethyl carbonate 42.59
    n-octane 1.81
    formamide 302.61
    cyclopentanone 135.11
    2-pentanone 56.41
    anisole 48.76
    cyclopentyl methyl ether 50.2
    gamma-butyrolactone 213.62
    1-methoxy-2-propanol 127.49
    pyridine 178.1
    3-pentanone 42.18
    furfural 270.05
    n-dodecane 2.54
    diethylene glycol 193.05
    diisopropyl ether 12.81
    tert-amyl alcohol 41.13
    acetylacetone 98.82
    n-hexadecane 2.83
    acetophenone 58.25
    methyl propionate 65.87
    isopentyl acetate 57.76
    trichloroethylene 276.62
    n-nonanol 32.83
    cyclohexanol 43.7
    benzyl alcohol 66.02
    2-ethylhexanol 31.23
    isooctanol 31.83
    dipropyl ether 23.4
    1,2-dichlorobenzene 85.22
    ethyl lactate 42.5
    propylene carbonate 116.73
    n-methylformamide 198.27
    2-pentanol 34.34
    n-pentane 2.31
    1-propoxy-2-propanol 80.49
    1-methoxy-2-propyl acetate 79.96
    2-(2-methoxypropoxy) propanol 103.64
    mesitylene 19.02
    ε-caprolactone 117.01
    p-cymene 17.54
    epichlorohydrin 197.85
    1,1,1-trichloroethane 86.82
    2-aminoethanol 125.77
    morpholine-4-carbaldehyde 229.58
    sulfolane 184.52
    2,2,4-trimethylpentane 2.19
    2-methyltetrahydrofuran 72.32
    n-hexyl acetate 77.07
    isooctane 2.16
    2-(2-butoxyethoxy)ethanol 168.53
    sec-butyl acetate 29.8
    tert-butyl acetate 47.65
    decalin 2.91
    glycerin 133.66
    diglyme 268.88
    acrylic acid 151.81
    isopropyl myristate 28.07
    n-butyric acid 137.52
    acetyl acetate 75.34
    di(2-ethylhexyl) phthalate 41.13
    ethyl propionate 36.75
    nitromethane 346.61
    1,2-diethoxyethane 119.69
    benzonitrile 107.2
    trioctyl phosphate 27.17
    1-bromopropane 40.0
    gamma-valerolactone 238.96
    n-decanol 25.12
    triethyl phosphate 28.74
    4-methyl-2-pentanol 28.42
    propionitrile 74.57
    vinylene carbonate 146.1
    1,1,2-trichlorotrifluoroethane 168.62
    DMS 73.48
    cumene 15.06
    2-octanol 25.01
    2-hexanone 41.33
    octyl acetate 35.94
    limonene 19.69
    1,2-dimethoxyethane 133.01
    ethyl orthosilicate 27.9
    tributyl phosphate 35.18
    diacetone alcohol 68.09
    N,N-dimethylaniline 35.67
    acrylonitrile 138.55
    aniline 80.79
    1,3-propanediol 139.81
    bromobenzene 75.79
    dibromomethane 115.11
    1,1,2,2-tetrachloroethane 178.33
    2-methyl-cyclohexyl acetate 40.76
    tetrabutyl urea 43.21
    diisobutyl methanol 21.22
    2-phenylethanol 68.53
    styrene 20.95
    dioctyl adipate 41.82
    dimethyl sulfate 68.52
    ethyl butyrate 42.67
    methyl lactate 63.1
    butyl lactate 57.72
    diethyl carbonate 35.54
    propanediol butyl ether 109.89
    triethyl orthoformate 37.09
    p-tert-butyltoluene 15.66
    methyl 4-tert-butylbenzoate 64.24
    morpholine 173.87
    tert-butylamine 31.34
    n-dodecanol 19.77
    dimethoxymethane 121.13
    ethylene carbonate 106.65
    cyrene 82.68
    2-ethoxyethyl acetate 112.76
    2-ethylhexyl acetate 44.24
    1,2,4-trichlorobenzene 98.2
    4-methylpyridine 124.78
    dibutyl ether 32.98
    2,6-dimethyl-4-heptanol 21.22
    DEF 71.58
    dimethyl isosorbide 131.36
    tetrachloroethylene 147.44
    eugenol 82.07
    triacetin 83.85
    span 80 83.31
    1,4-butanediol 67.95
    1,1-dichloroethane 95.36
    2-methyl-1-pentanol 45.83
    methyl formate 155.53
    2-methyl-1-butanol 48.16
    n-decane 3.53
    butyronitrile 67.43
    3,7-dimethyl-1-octanol 37.56
    1-chlorooctane 17.27
    1-chlorotetradecane 8.34
    n-nonane 2.85
    undecane 2.92
    tert-butylcyclohexane 3.01
    cyclooctane 1.58
    cyclopentanol 55.19
    tetrahydropyran 80.84
    tert-amyl methyl ether 23.28
    2,5,8-trioxanonane 186.61
    1-hexene 8.4
    2-isopropoxyethanol 78.14
    2,2,2-trifluoroethanol 131.17
    methyl butyrate 48.41

    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
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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