Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    39514-19-7

    Molecular formula
    C15H19NO3

    SMILES
    CCOC(=O)C1CCN(CC1=O)CC2=CC=CC=C2

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 62.85%
    Sweet 58.73%
    Floral 53.23%
    Honey 34.25%
    Caramellic 30.22%
    Green 30.01%
    Spicy 26.46%
    Rose 26.31%
    Berry 25.65%
    Grape 24.99%

     

    Flavor
    Bitter 61.46%
    Fruity 34.48%
    Floral 30.58%
    Mild 23.52%
    Odorless 22.37%
    Sweet 21.05%
    Orange flower 20.77%
    Orange blossom 20.75%
    Petitgrain 20.39%
    Pastry 20.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    6.83 (neutral)

    Molecular weight
    261.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 163.15 ˚C est.

  • Synonyms

    • Ethyl 1-benzyl-3-oxopiperidine-4-carboxylate
    • 39514-19-7
    • DTXSID80960138
    • RefChem:595040
    • DTXCID401388003
    • Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate
    • 254-482-4
    • Ethyl 1-benzyl-3-oxo-piperidine-4-carboxylate
    • 1-Benzyl-3-oxo-piperidine-4-carboxylic acid ethyl ester
    • MFCD00044512
    • CHEMBL2316604
    • 4-piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester, hydrochloride
    • 4-Piperidinecarboxylic acid, 3-oxo-1-(phenylmethyl)-, ethyl ester
    • Ethyl N-benzyl-3-oxopiperidine-4-carboxylate hydrochloride
    • EINECS 254-482-4
    • Cyto2C7
    • SCHEMBL184071
    • HMS1661N14
    • ALBB-009330
    • CS-D0518
    • EINECS 258-162-5
    • BBL018063
    • BDBM50426134
    • CCG-52745
    • STL140926
    • AKOS005067676
    • MB00417
    • NSC 117336
    • SB43119
    • SDCCGMLS-0065899.P001
    • AC-24582
    • PD139674
    • SY030648
    • VS-06664
    • DB-012395
    • Ethyl1-Benzyl-3-oxopiperidine-4-carboxylate
    • NS00057928
    • EN300-29856
    • Ethyl 1-benzyl-3-oxo-4-piperidinecarboxylate
    • 763B210
    • ethyl 3-oxo-1-phenylmethyl-4-piperidinecarboxylate
    • F077393
    • SR-01000641956-1
    • ETHYL N-BENZYL-3-OXO-4-PIPERIDINE-CARBOXYLATE
    • F8889-9235
    • 39514-19-7

  • Applications

    Ethyl 3-oxo-1-(phenylmethyl)-4-piperidinecarboxylate (CAS 39514-19-7) is a beta-keto ester that serves as a versatile pharmaceutical intermediate and building block for piperidine-containing compounds. In medicinal chemistry and drug development, it is commonly used as an intermediate to assemble piperidine-based APIs and as a scaffold for SAR exploration. Its beta-keto ester functionality enables enolate chemistry and transformations such as Claisen- and Michael-type reactions, supporting the construction of diverse heterocyclic frameworks. In research and development settings, it is employed to prepare a variety of piperidine derivatives and to enable library synthesis for lead optimization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 66.68
    methanol 158.36
    isopropanol 27.44
    water 2.98
    ethyl acetate 52.78
    n-propanol 48.18
    acetone 76.97
    n-butanol 37.83
    acetonitrile 74.41
    DMF 186.08
    toluene 29.42
    isobutanol 35.26
    1,4-dioxane 87.47
    methyl acetate 47.24
    THF 105.86
    2-butanone 55.65
    n-pentanol 35.96
    sec-butanol 26.02
    n-hexane 0.37
    ethylene glycol 50.69
    NMP 178.15
    cyclohexane 1.26
    DMSO 416.14
    n-butyl acetate 31.37
    n-octanol 10.6
    chloroform 390.5
    n-propyl acetate 37.98
    acetic acid 254.03
    dichloromethane 490.06
    cyclohexanone 138.8
    propylene glycol 50.61
    isopropyl acetate 28.02
    DMAc 214.53
    2-ethoxyethanol 95.34
    isopentanol 34.68
    n-heptane 0.44
    ethyl formate 65.35
    1,2-dichloroethane 227.1
    n-hexanol 22.82
    2-methoxyethanol 159.8
    isobutyl acetate 26.95
    tetrachloromethane 15.28
    n-pentyl acetate 17.3
    transcutol 292.97
    n-heptanol 12.88
    ethylbenzene 14.99
    MIBK 32.54
    2-propoxyethanol 74.43
    tert-butanol 32.12
    MTBE 8.79
    2-butoxyethanol 43.27
    propionic acid 88.01
    o-xylene 20.81
    formic acid 193.17
    diethyl ether 10.44
    m-xylene 23.74
    p-xylene 19.76
    chlorobenzene 68.07
    dimethyl carbonate 37.17
    n-octane 0.36
    formamide 224.32
    cyclopentanone 153.39
    2-pentanone 43.89
    anisole 40.49
    cyclopentyl methyl ether 38.3
    gamma-butyrolactone 213.35
    1-methoxy-2-propanol 87.31
    pyridine 119.25
    3-pentanone 35.53
    furfural 221.27
    n-dodecane 0.55
    diethylene glycol 110.18
    diisopropyl ether 3.77
    tert-amyl alcohol 24.87
    acetylacetone 80.25
    n-hexadecane 0.64
    acetophenone 61.73
    methyl propionate 54.76
    isopentyl acetate 30.22
    trichloroethylene 475.35
    n-nonanol 11.01
    cyclohexanol 43.86
    benzyl alcohol 67.01
    2-ethylhexanol 14.85
    isooctanol 12.89
    dipropyl ether 8.65
    1,2-dichlorobenzene 72.27
    ethyl lactate 41.63
    propylene carbonate 115.35
    n-methylformamide 123.72
    2-pentanol 15.58
    n-pentane 0.31
    1-propoxy-2-propanol 43.23
    1-methoxy-2-propyl acetate 50.49
    2-(2-methoxypropoxy) propanol 57.91
    mesitylene 12.27
    ε-caprolactone 111.09
    p-cymene 10.77
    epichlorohydrin 255.19
    1,1,1-trichloroethane 85.76
    2-aminoethanol 78.85
    morpholine-4-carbaldehyde 163.74
    sulfolane 248.21
    2,2,4-trimethylpentane 0.73
    2-methyltetrahydrofuran 53.92
    n-hexyl acetate 24.81
    isooctane 0.53
    2-(2-butoxyethoxy)ethanol 72.33
    sec-butyl acetate 23.0
    tert-butyl acetate 30.36
    decalin 1.62
    glycerin 99.73
    diglyme 132.12
    acrylic acid 111.17
    isopropyl myristate 11.14
    n-butyric acid 98.5
    acetyl acetate 52.7
    di(2-ethylhexyl) phthalate 25.38
    ethyl propionate 33.2
    nitromethane 282.07
    1,2-diethoxyethane 35.92
    benzonitrile 70.9
    trioctyl phosphate 13.74
    1-bromopropane 42.65
    gamma-valerolactone 197.89
    n-decanol 8.9
    triethyl phosphate 24.99
    4-methyl-2-pentanol 13.14
    propionitrile 50.69
    vinylene carbonate 125.52
    1,1,2-trichlorotrifluoroethane 211.86
    DMS 45.81
    cumene 11.63
    2-octanol 7.17
    2-hexanone 34.0
    octyl acetate 15.02
    limonene 12.12
    1,2-dimethoxyethane 96.05
    ethyl orthosilicate 20.28
    tributyl phosphate 18.72
    diacetone alcohol 54.74
    N,N-dimethylaniline 31.46
    acrylonitrile 98.34
    aniline 60.25
    1,3-propanediol 88.25
    bromobenzene 63.72
    dibromomethane 216.87
    1,1,2,2-tetrachloroethane 302.66
    2-methyl-cyclohexyl acetate 33.45
    tetrabutyl urea 27.59
    diisobutyl methanol 8.85
    2-phenylethanol 47.45
    styrene 19.29
    dioctyl adipate 26.55
    dimethyl sulfate 79.98
    ethyl butyrate 28.63
    methyl lactate 53.14
    butyl lactate 31.19
    diethyl carbonate 28.57
    propanediol butyl ether 45.32
    triethyl orthoformate 23.43
    p-tert-butyltoluene 8.83
    methyl 4-tert-butylbenzoate 48.45
    morpholine 110.28
    tert-butylamine 10.72
    n-dodecanol 7.04
    dimethoxymethane 80.79
    ethylene carbonate 95.94
    cyrene 83.13
    2-ethoxyethyl acetate 38.93
    2-ethylhexyl acetate 22.47
    1,2,4-trichlorobenzene 94.03
    4-methylpyridine 92.24
    dibutyl ether 9.17
    2,6-dimethyl-4-heptanol 8.85
    DEF 64.49
    dimethyl isosorbide 98.67
    tetrachloroethylene 164.56
    eugenol 56.79
    triacetin 51.99
    span 80 43.13
    1,4-butanediol 49.35
    1,1-dichloroethane 123.27
    2-methyl-1-pentanol 35.15
    methyl formate 104.26
    2-methyl-1-butanol 34.37
    n-decane 0.74
    butyronitrile 50.54
    3,7-dimethyl-1-octanol 13.77
    1-chlorooctane 5.38
    1-chlorotetradecane 2.62
    n-nonane 0.58
    undecane 0.63
    tert-butylcyclohexane 1.21
    cyclooctane 0.49
    cyclopentanol 48.81
    tetrahydropyran 48.08
    tert-amyl methyl ether 11.1
    2,5,8-trioxanonane 100.61
    1-hexene 3.26
    2-isopropoxyethanol 54.3
    2,2,2-trifluoroethanol 108.46
    methyl butyrate 48.82

    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