1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione

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  • Identifiers

    CAS number
    97073-01-3

    Molecular formula
    C13H17NO2

    SMILES
    CC1=C(N2CCCC2=C1)C(=O)CCC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Roasted 31.99%
    Nutty 30.02%
    Caramellic 29.06%
    Sweet 27.88%
    Dry 25.86%
    Burnt 25.86%
    Woody 25.67%
    Popcorn 25.54%
    Floral 25.25%
    Powdery 24.64%

     

    Flavor
    Bitter 46.43%
    Odorless 25.21%
    Roasted 23.0%
    Bread crust 20.88%
    Taco 20.51%
    Orange flower 20.33%
    Roasted peanuts 19.97%
    Soybean 19.68%
    Roast 19.53%
    Parsley 19.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.68 (neutral)

    Molecular weight
    219.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    391°C

    Flash point

    • 167.72 ˚C est.

  • Synonyms

    • 1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione
    • 97073-01-3
    • RefChem:222790
    • CHEBI:179205
    • DTXSID901186816
    • 2,3-Dihydro-6-methyl-5-(4-oxopentanoyl)-1H-pyrrolizine
    • 1-(6-Methyl-2,3-dihydro-1H-pyrrolizin-5-yl)pentane-1,4-dione
    • 1-(2-METHYL-6,7-DIHYDRO-5H-PYRROLIZIN-3-YL)PENTANE-1,4-DIONE
    • 97073-01-3

  • Applications

    For the chemical 1-(2,3-Dihydro-6-methyl-1H-pyrrolizin-5-yl)-1,4-pentanedione (CAS 97073-01-3), typical applications include as an organic-synthesis intermediate and as a beta-diketone ligand for metal complexes in catalysis and materials research; it is commonly viewed as a building block in pharmaceutical and agrochemical development, and can serve as a precursor for specialty polymers or resins. Additionally, it may be used as a chelating agent in coatings and inks where metal-binding functionality is desired. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 219.77
    methanol 402.23
    isopropanol 151.14
    water 18.45
    ethyl acetate 209.34
    n-propanol 180.92
    acetone 416.3
    n-butanol 181.59
    acetonitrile 288.69
    DMF 816.11
    toluene 114.04
    isobutanol 156.53
    1,4-dioxane 387.21
    methyl acetate 245.39
    THF 568.56
    2-butanone 270.68
    n-pentanol 138.92
    sec-butanol 138.75
    n-hexane 5.54
    ethylene glycol 145.02
    NMP 552.52
    cyclohexane 8.05
    DMSO 563.12
    n-butyl acetate 157.59
    n-octanol 53.11
    chloroform 1364.77
    n-propyl acetate 136.11
    acetic acid 460.9
    dichloromethane 1272.6
    cyclohexanone 378.67
    propylene glycol 122.21
    isopropyl acetate 159.93
    DMAc 699.24
    2-ethoxyethanol 321.34
    isopentanol 203.25
    n-heptane 2.63
    ethyl formate 238.57
    1,2-dichloroethane 591.97
    n-hexanol 107.05
    2-methoxyethanol 584.76
    isobutyl acetate 125.53
    tetrachloromethane 121.37
    n-pentyl acetate 111.03
    transcutol 619.07
    n-heptanol 55.18
    ethylbenzene 69.37
    MIBK 161.92
    2-propoxyethanol 290.65
    tert-butanol 178.36
    MTBE 146.49
    2-butoxyethanol 158.75
    propionic acid 229.05
    o-xylene 75.57
    formic acid 413.36
    diethyl ether 133.55
    m-xylene 89.09
    p-xylene 92.45
    chlorobenzene 294.5
    dimethyl carbonate 164.78
    n-octane 2.02
    formamide 460.43
    cyclopentanone 529.15
    2-pentanone 212.91
    anisole 194.19
    cyclopentyl methyl ether 212.66
    gamma-butyrolactone 653.76
    1-methoxy-2-propanol 347.91
    pyridine 385.27
    3-pentanone 161.17
    furfural 723.32
    n-dodecane 2.84
    diethylene glycol 316.55
    diisopropyl ether 39.52
    tert-amyl alcohol 153.91
    acetylacetone 338.49
    n-hexadecane 3.34
    acetophenone 205.36
    methyl propionate 198.42
    isopentyl acetate 166.99
    trichloroethylene 1249.69
    n-nonanol 49.55
    cyclohexanol 155.84
    benzyl alcohol 209.31
    2-ethylhexanol 61.62
    isooctanol 49.44
    dipropyl ether 47.14
    1,2-dichlorobenzene 287.43
    ethyl lactate 105.07
    propylene carbonate 379.66
    n-methylformamide 438.41
    2-pentanol 101.63
    n-pentane 4.84
    1-propoxy-2-propanol 150.23
    1-methoxy-2-propyl acetate 194.49
    2-(2-methoxypropoxy) propanol 156.11
    mesitylene 51.86
    ε-caprolactone 345.43
    p-cymene 38.9
    epichlorohydrin 828.71
    1,1,1-trichloroethane 429.48
    2-aminoethanol 199.42
    morpholine-4-carbaldehyde 565.31
    sulfolane 630.63
    2,2,4-trimethylpentane 6.77
    2-methyltetrahydrofuran 327.0
    n-hexyl acetate 152.2
    isooctane 4.75
    2-(2-butoxyethoxy)ethanol 202.14
    sec-butyl acetate 111.25
    tert-butyl acetate 162.49
    decalin 11.45
    glycerin 270.38
    diglyme 401.8
    acrylic acid 283.61
    isopropyl myristate 51.88
    n-butyric acid 331.28
    acetyl acetate 205.21
    di(2-ethylhexyl) phthalate 77.19
    ethyl propionate 126.61
    nitromethane 794.01
    1,2-diethoxyethane 151.46
    benzonitrile 281.36
    trioctyl phosphate 46.88
    1-bromopropane 202.36
    gamma-valerolactone 696.99
    n-decanol 36.17
    triethyl phosphate 69.09
    4-methyl-2-pentanol 79.25
    propionitrile 215.54
    vinylene carbonate 401.9
    1,1,2-trichlorotrifluoroethane 603.87
    DMS 197.93
    cumene 53.13
    2-octanol 39.65
    2-hexanone 138.5
    octyl acetate 69.85
    limonene 47.92
    1,2-dimethoxyethane 460.2
    ethyl orthosilicate 65.75
    tributyl phosphate 64.85
    diacetone alcohol 194.39
    N,N-dimethylaniline 126.87
    acrylonitrile 346.53
    aniline 215.58
    1,3-propanediol 278.8
    bromobenzene 292.52
    dibromomethane 619.97
    1,1,2,2-tetrachloroethane 889.27
    2-methyl-cyclohexyl acetate 97.68
    tetrabutyl urea 82.48
    diisobutyl methanol 38.07
    2-phenylethanol 148.3
    styrene 90.27
    dioctyl adipate 82.35
    dimethyl sulfate 310.07
    ethyl butyrate 99.53
    methyl lactate 153.08
    butyl lactate 106.79
    diethyl carbonate 87.73
    propanediol butyl ether 153.89
    triethyl orthoformate 79.17
    p-tert-butyltoluene 35.73
    methyl 4-tert-butylbenzoate 146.84
    morpholine 415.84
    tert-butylamine 96.68
    n-dodecanol 27.21
    dimethoxymethane 407.6
    ethylene carbonate 313.47
    cyrene 191.37
    2-ethoxyethyl acetate 177.5
    2-ethylhexyl acetate 125.42
    1,2,4-trichlorobenzene 335.27
    4-methylpyridine 405.17
    dibutyl ether 55.47
    2,6-dimethyl-4-heptanol 38.07
    DEF 257.72
    dimethyl isosorbide 252.91
    tetrachloroethylene 568.5
    eugenol 172.36
    triacetin 158.8
    span 80 113.59
    1,4-butanediol 140.65
    1,1-dichloroethane 504.26
    2-methyl-1-pentanol 153.61
    methyl formate 396.87
    2-methyl-1-butanol 176.16
    n-decane 4.44
    butyronitrile 225.84
    3,7-dimethyl-1-octanol 61.27
    1-chlorooctane 34.91
    1-chlorotetradecane 13.84
    n-nonane 3.63
    undecane 3.44
    tert-butylcyclohexane 10.19
    cyclooctane 3.08
    cyclopentanol 182.22
    tetrahydropyran 243.99
    tert-amyl methyl ether 111.99
    2,5,8-trioxanonane 253.36
    1-hexene 35.32
    2-isopropoxyethanol 187.69
    2,2,2-trifluoroethanol 327.34
    methyl butyrate 186.38

    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