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

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  • Identifiers

    CAS number
    104704-29-2

    Molecular formula
    C9H13NO

    SMILES
    CC1CC(=O)C2=C1CCCN2

    Safety labels

  • Odor profile

    Fragrance
    Nutty 48.46%
    Roasted 47.52%
    Caramellic 43.49%
    Burnt 43.45%
    Sweet 38.97%
    Popcorn 35.8%
    Coffee 26.85%
    Woody 23.25%
    Musty 22.99%
    Earthy 22.43%

     

    Flavor
    Bitter 68.18%
    Animal 22.49%
    Alkaline 21.26%
    Shrimp 20.93%
    Lovage 20.78%
    Cereal 20.54%
    Cedarleaf 20.4%
    Basil 20.2%
    Fenugreek 20.19%
    Leaves 19.87%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.62 (neutral)

    Molecular weight
    151.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    268°C

    Flash point

    • 126.07 ˚C est.

  • Synonyms

    • 1,2,3,4,5,6-Hexahydro-5-methyl-7H-cyclopenta[b]pyridin-7-one
    • 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta[b]pyridin-7-one
    • 104704-29-2
    • 5-methyl-1H,2H,3H,4H,5H,6H,7H-cyclopenta(b)pyridin-7-one
    • 1,2,3,4,5,6-Hexahydro-5-methyl-7H-cyclopenta(b)pyridin-7-one
    • RefChem:214290
    • 5-methyl-1,2,3,4,5,6-hexahydro-7H-cyclopenta[b]pyridin-7-one
    • CHEBI:173405
    • VLZZXKFOOXABOV-UHFFFAOYSA-N
    • 5-methyl-1,2,3,4,5,6-hexahydrocyclopenta[b]pyridin-7-one
    • DTXSID301185634
    • 1,2,3,4,5,6-Hexahydro-5-methyl-7H-1-pyrindin-7-one, 12CI
    • 104704-29-2

  • Applications

    1,2,3,4,5,6-Hexahydro-5-methyl-7H-cyclopenta(b)pyridin-7-one (CAS 104704-29-2) is primarily regarded as an intermediate building block for pharmaceutical synthesis, providing a scaffold for heterocyclic derivatives explored in drug development; it is also used as a building block in general organic synthesis and for designing heterocyclic frameworks in medicinal chemistry research. Additionally, this material is evaluated as a precursor in agrochemical research and in specialty materials applications, such as ligands for catalysis or as a precursor for advanced polymers, depending on formulation needs and local regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 226.03
    methanol 416.64
    isopropanol 128.8
    water 17.55
    ethyl acetate 121.89
    n-propanol 158.94
    acetone 185.81
    n-butanol 110.59
    acetonitrile 201.01
    DMF 258.04
    toluene 55.23
    isobutanol 96.13
    1,4-dioxane 379.02
    methyl acetate 136.91
    THF 293.19
    2-butanone 123.9
    n-pentanol 69.66
    sec-butanol 77.33
    n-hexane 3.11
    ethylene glycol 143.69
    NMP 236.66
    cyclohexane 4.61
    DMSO 348.56
    n-butyl acetate 83.5
    n-octanol 64.49
    chloroform 440.32
    n-propyl acetate 66.86
    acetic acid 291.55
    dichloromethane 356.78
    cyclohexanone 200.67
    propylene glycol 98.61
    isopropyl acetate 77.25
    DMAc 134.95
    2-ethoxyethanol 169.96
    isopentanol 83.25
    n-heptane 3.74
    ethyl formate 124.82
    1,2-dichloroethane 186.66
    n-hexanol 93.21
    2-methoxyethanol 331.11
    isobutyl acetate 48.37
    tetrachloromethane 60.27
    n-pentyl acetate 79.26
    transcutol 603.26
    n-heptanol 62.66
    ethylbenzene 25.73
    MIBK 71.12
    2-propoxyethanol 218.56
    tert-butanol 101.35
    MTBE 52.51
    2-butoxyethanol 146.8
    propionic acid 160.44
    o-xylene 37.62
    formic acid 239.15
    diethyl ether 71.18
    m-xylene 48.08
    p-xylene 36.51
    chlorobenzene 126.32
    dimethyl carbonate 59.98
    n-octane 3.25
    formamide 245.23
    cyclopentanone 261.67
    2-pentanone 100.9
    anisole 70.52
    cyclopentyl methyl ether 100.31
    gamma-butyrolactone 354.78
    1-methoxy-2-propanol 201.02
    pyridine 240.84
    3-pentanone 67.21
    furfural 345.98
    n-dodecane 4.52
    diethylene glycol 246.69
    diisopropyl ether 21.32
    tert-amyl alcohol 67.32
    acetylacetone 145.79
    n-hexadecane 5.09
    acetophenone 73.04
    methyl propionate 96.0
    isopentyl acetate 76.88
    trichloroethylene 395.67
    n-nonanol 54.25
    cyclohexanol 74.63
    benzyl alcohol 85.55
    2-ethylhexanol 47.07
    isooctanol 52.16
    dipropyl ether 33.74
    1,2-dichlorobenzene 114.9
    ethyl lactate 60.19
    propylene carbonate 169.18
    n-methylformamide 252.32
    2-pentanol 59.2
    n-pentane 3.84
    1-propoxy-2-propanol 120.21
    1-methoxy-2-propyl acetate 105.74
    2-(2-methoxypropoxy) propanol 120.61
    mesitylene 29.84
    ε-caprolactone 179.32
    p-cymene 25.41
    epichlorohydrin 338.09
    1,1,1-trichloroethane 156.74
    2-aminoethanol 173.74
    morpholine-4-carbaldehyde 291.16
    sulfolane 334.11
    2,2,4-trimethylpentane 3.68
    2-methyltetrahydrofuran 146.96
    n-hexyl acetate 111.71
    isooctane 4.06
    2-(2-butoxyethoxy)ethanol 186.32
    sec-butyl acetate 45.51
    tert-butyl acetate 73.3
    decalin 4.9
    glycerin 174.59
    diglyme 284.07
    acrylic acid 189.36
    isopropyl myristate 40.87
    n-butyric acid 178.87
    acetyl acetate 98.54
    di(2-ethylhexyl) phthalate 55.7
    ethyl propionate 56.44
    nitromethane 413.51
    1,2-diethoxyethane 118.5
    benzonitrile 145.26
    trioctyl phosphate 40.62
    1-bromopropane 76.51
    gamma-valerolactone 375.51
    n-decanol 40.97
    triethyl phosphate 36.87
    4-methyl-2-pentanol 44.14
    propionitrile 136.33
    vinylene carbonate 187.48
    1,1,2-trichlorotrifluoroethane 215.11
    DMS 100.54
    cumene 23.33
    2-octanol 43.86
    2-hexanone 67.51
    octyl acetate 53.44
    limonene 29.33
    1,2-dimethoxyethane 179.09
    ethyl orthosilicate 34.65
    tributyl phosphate 45.63
    diacetone alcohol 99.17
    N,N-dimethylaniline 47.49
    acrylonitrile 221.7
    aniline 115.55
    1,3-propanediol 198.44
    bromobenzene 113.24
    dibromomethane 198.57
    1,1,2,2-tetrachloroethane 240.63
    2-methyl-cyclohexyl acetate 55.61
    tetrabutyl urea 53.58
    diisobutyl methanol 31.18
    2-phenylethanol 96.92
    styrene 32.08
    dioctyl adipate 55.18
    dimethyl sulfate 92.65
    ethyl butyrate 53.49
    methyl lactate 86.44
    butyl lactate 74.02
    diethyl carbonate 42.24
    propanediol butyl ether 145.41
    triethyl orthoformate 43.0
    p-tert-butyltoluene 23.25
    methyl 4-tert-butylbenzoate 92.53
    morpholine 294.68
    tert-butylamine 54.81
    n-dodecanol 31.27
    dimethoxymethane 185.48
    ethylene carbonate 143.32
    cyrene 102.37
    2-ethoxyethyl acetate 131.4
    2-ethylhexyl acetate 56.69
    1,2,4-trichlorobenzene 131.86
    4-methylpyridine 179.51
    dibutyl ether 42.37
    2,6-dimethyl-4-heptanol 31.18
    DEF 96.16
    dimethyl isosorbide 160.83
    tetrachloroethylene 193.7
    eugenol 107.95
    triacetin 101.16
    span 80 104.8
    1,4-butanediol 92.69
    1,1-dichloroethane 177.18
    2-methyl-1-pentanol 58.99
    methyl formate 212.77
    2-methyl-1-butanol 75.05
    n-decane 6.52
    butyronitrile 110.35
    3,7-dimethyl-1-octanol 53.69
    1-chlorooctane 33.42
    1-chlorotetradecane 14.1
    n-nonane 5.3
    undecane 5.35
    tert-butylcyclohexane 5.51
    cyclooctane 2.29
    cyclopentanol 105.67
    tetrahydropyran 140.87
    tert-amyl methyl ether 38.45
    2,5,8-trioxanonane 183.84
    1-hexene 15.82
    2-isopropoxyethanol 108.61
    2,2,2-trifluoroethanol 142.53
    methyl butyrate 72.52

    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