1-Benzylpyrrolidine-3-carboxamide

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  • Identifiers

    CAS number
    115687-29-1

    Molecular formula
    C12H16N2O

    SMILES
    C1CN(CC1C(=O)N)CC2=CC=CC=C2

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 41.38%
    Fishy 36.66%
    Animal 29.14%
    Savory 28.35%
    Meaty 28.23%
    Cheesy 24.45%
    Cooked 24.16%
    Popcorn 23.59%
    Roasted 23.52%
    Cooling 23.18%

     

    Flavor
    Bitter 54.97%
    Odorless 29.15%
    Mild 26.79%
    Fruity 26.38%
    Nitrile 20.87%
    Orange flower 20.75%
    Cedarleaf 20.17%
    Alkaline 20.15%
    Orange blossom 20.11%
    Honeysuckle 19.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    6.47 (neutral)

    Molecular weight
    204.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    380°C

    Flash point

    • 179.72 ˚C est.

  • Synonyms

    • 115687-29-1
    • 1-Benzyl-pyrrolidine-3-carboxylic acid amide
    • 1-BENZYLPYRROLIDINE-3-CARBOXAMIDE
    • DTXSID90590304
    • MFCD06658994
    • SCHEMBL2450749
    • DTXCID40541068
    • HNAGHMKIPMKKBB-UHFFFAOYSA-N
    • AB2674
    • AKOS015839136
    • AB25842
    • AC-4766
    • DB-041284
    • 3-Pyrrolidinecarboxamide, 1-(phenylmethyl)-
    • B64534
    • 1-Benzyl-pyrrolidine-3-carboxylic acid amide, AldrichCPR

  • Applications

    1-Benzylpyrrolidine-3-carboxamide (CAS 115687-29-1) is primarily used as a synthetic building block in pharmaceutical chemistry. In practice it serves as an intermediate for constructing heterocyclic amide motifs and related medicinal compounds, offering a versatile pyrrolidine-based scaffold for early-stage drug discovery. It is often employed in chemical research as a starting material for amide bond formation and library generation. Additionally, the compound may be evaluated for use in materials science as a precursor or functionalized building block in polymers or coatings under appropriate conditions, and its stability as an amide makes it suitable for formulation studies in compatible systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 159.16
    methanol 477.67
    isopropanol 56.44
    water 45.54
    ethyl acetate 53.87
    n-propanol 94.89
    acetone 87.19
    n-butanol 56.12
    acetonitrile 50.96
    DMF 261.22
    toluene 11.13
    isobutanol 49.67
    1,4-dioxane 66.63
    methyl acetate 49.59
    THF 74.48
    2-butanone 56.58
    n-pentanol 45.3
    sec-butanol 32.47
    n-hexane 0.59
    ethylene glycol 200.25
    NMP 98.83
    cyclohexane 0.6
    DMSO 297.34
    n-butyl acetate 29.94
    n-octanol 8.99
    chloroform 127.56
    n-propyl acetate 35.35
    acetic acid 422.81
    dichloromethane 79.88
    cyclohexanone 65.4
    propylene glycol 170.1
    isopropyl acetate 29.32
    DMAc 260.66
    2-ethoxyethanol 210.84
    isopentanol 46.18
    n-heptane 0.57
    ethyl formate 73.21
    1,2-dichloroethane 43.32
    n-hexanol 31.19
    2-methoxyethanol 336.4
    isobutyl acetate 27.12
    tetrachloromethane 11.18
    n-pentyl acetate 14.66
    transcutol 313.77
    n-heptanol 16.84
    ethylbenzene 5.47
    MIBK 29.97
    2-propoxyethanol 135.42
    tert-butanol 43.59
    MTBE 14.05
    2-butoxyethanol 65.8
    propionic acid 154.42
    o-xylene 9.25
    formic acid 579.1
    diethyl ether 13.02
    m-xylene 12.92
    p-xylene 8.64
    chlorobenzene 22.9
    dimethyl carbonate 39.16
    n-octane 0.35
    formamide 454.17
    cyclopentanone 92.55
    2-pentanone 42.48
    anisole 24.07
    cyclopentyl methyl ether 26.29
    gamma-butyrolactone 133.75
    1-methoxy-2-propanol 177.73
    pyridine 64.49
    3-pentanone 28.84
    furfural 176.03
    n-dodecane 0.31
    diethylene glycol 210.81
    diisopropyl ether 4.19
    tert-amyl alcohol 30.05
    acetylacetone 61.95
    n-hexadecane 0.36
    acetophenone 37.15
    methyl propionate 56.75
    isopentyl acetate 27.8
    trichloroethylene 142.35
    n-nonanol 8.93
    cyclohexanol 24.38
    benzyl alcohol 50.87
    2-ethylhexanol 13.81
    isooctanol 13.82
    dipropyl ether 8.71
    1,2-dichlorobenzene 26.42
    ethyl lactate 46.7
    propylene carbonate 89.86
    n-methylformamide 263.01
    2-pentanol 20.32
    n-pentane 0.52
    1-propoxy-2-propanol 65.89
    1-methoxy-2-propyl acetate 54.23
    2-(2-methoxypropoxy) propanol 55.41
    mesitylene 6.92
    ε-caprolactone 68.58
    p-cymene 5.66
    epichlorohydrin 127.29
    1,1,1-trichloroethane 31.6
    2-aminoethanol 261.77
    morpholine-4-carbaldehyde 136.95
    sulfolane 130.08
    2,2,4-trimethylpentane 0.67
    2-methyltetrahydrofuran 34.81
    n-hexyl acetate 16.87
    isooctane 0.58
    2-(2-butoxyethoxy)ethanol 79.64
    sec-butyl acetate 20.14
    tert-butyl acetate 25.26
    decalin 0.75
    glycerin 316.04
    diglyme 138.95
    acrylic acid 195.67
    isopropyl myristate 6.27
    n-butyric acid 151.99
    acetyl acetate 42.8
    di(2-ethylhexyl) phthalate 17.13
    ethyl propionate 25.79
    nitromethane 380.53
    1,2-diethoxyethane 28.2
    benzonitrile 39.08
    trioctyl phosphate 9.86
    1-bromopropane 10.65
    gamma-valerolactone 165.64
    n-decanol 6.57
    triethyl phosphate 16.22
    4-methyl-2-pentanol 17.4
    propionitrile 34.15
    vinylene carbonate 97.28
    1,1,2-trichlorotrifluoroethane 231.8
    DMS 28.68
    cumene 5.5
    2-octanol 6.96
    2-hexanone 31.05
    octyl acetate 9.64
    limonene 6.0
    1,2-dimethoxyethane 127.73
    ethyl orthosilicate 14.29
    tributyl phosphate 12.66
    diacetone alcohol 58.12
    N,N-dimethylaniline 16.36
    acrylonitrile 72.03
    aniline 38.45
    1,3-propanediol 201.68
    bromobenzene 17.0
    dibromomethane 35.57
    1,1,2,2-tetrachloroethane 107.11
    2-methyl-cyclohexyl acetate 21.76
    tetrabutyl urea 15.73
    diisobutyl methanol 7.79
    2-phenylethanol 40.02
    styrene 6.81
    dioctyl adipate 14.34
    dimethyl sulfate 64.74
    ethyl butyrate 22.36
    methyl lactate 80.75
    butyl lactate 31.15
    diethyl carbonate 18.52
    propanediol butyl ether 62.48
    triethyl orthoformate 18.45
    p-tert-butyltoluene 5.21
    methyl 4-tert-butylbenzoate 32.81
    morpholine 94.59
    tert-butylamine 13.75
    n-dodecanol 4.71
    dimethoxymethane 99.98
    ethylene carbonate 71.87
    cyrene 64.5
    2-ethoxyethyl acetate 33.01
    2-ethylhexyl acetate 18.45
    1,2,4-trichlorobenzene 34.26
    4-methylpyridine 46.39
    dibutyl ether 5.21
    2,6-dimethyl-4-heptanol 7.79
    DEF 57.94
    dimethyl isosorbide 68.39
    tetrachloroethylene 76.23
    eugenol 45.7
    triacetin 36.78
    span 80 40.79
    1,4-butanediol 111.27
    1,1-dichloroethane 34.95
    2-methyl-1-pentanol 36.91
    methyl formate 162.2
    2-methyl-1-butanol 38.5
    n-decane 0.5
    butyronitrile 35.11
    3,7-dimethyl-1-octanol 11.06
    1-chlorooctane 2.5
    1-chlorotetradecane 1.11
    n-nonane 0.41
    undecane 0.38
    tert-butylcyclohexane 0.81
    cyclooctane 0.37
    cyclopentanol 33.11
    tetrahydropyran 25.59
    tert-amyl methyl ether 12.45
    2,5,8-trioxanonane 91.93
    1-hexene 3.24
    2-isopropoxyethanol 95.91
    2,2,2-trifluoroethanol 184.88
    methyl butyrate 41.22

    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