(2S,5R)-N-(4-(2-amino-2-oxoethyl)phenyl)-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide

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  • Identifiers

    CAS number
    1119711-29-3

    Molecular formula
    C19H28N2O2

    SMILES
    C[C@@H]1CC[C@H](C(C1)C(=O)NC2=CC=C(C=C2)CC(=O)N)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Cooling 48.08%
    Odorless 41.59%
    Mint 37.73%
    Savory 32.6%
    Animal 27.31%
    Grapefruit 24.37%
    Meaty 23.12%
    Citrus 21.26%
    Roasted 19.06%
    Bitter 18.68%

     

    Flavor
    Fruity 34.0%
    Odorless 31.48%
    Mild 30.2%
    Herbal 23.82%
    Bitter 22.63%
    Orange flower 19.55%
    Nitrile 19.05%
    Heather 18.94%
    Cedarleaf 18.92%
    Orange blossom 18.87%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.48 (neutral)

    Molecular weight
    316.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    497°C

    Flash point

    • 222.95 ˚C est.

  • Synonyms

    • (2S,5R)-N-[4-(2-Amino-2-oxoethyl)phenyl]-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide
    • (2S,5R)-N-(4-(2-amino-2-oxoethyl)phenyl)-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide
    • RefChem:399039
    • 1119711-29-3
    • SCHEMBL1616599
    • DTXSID601019422
    • NS00125041
    • 4-[[[(2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl]carbonyl]amino]benzeneacetamide
    • (2S,5R)-N-[4-(2-Amino-2-oxoethyl)phenyl]-5-methyl-2-(propan-2-yl)cyclohexane-1-carboxamide
    • 1119711-29-3

  • Applications

    For the compound (2S,5R)-N-(4-(2-amino-2-oxoethyl)phenyl)-5-methyl-2-(propan-2-yl)cyclohexanecarboxamide (CAS 1119711-29-3), practical applications are mainly as a chiral building block and intermediate in pharmaceutical synthesis; used as a feedstock for preparing active pharmaceutical ingredients and related drug candidates in medicinal chemistry research and development; considered for industrial-scale process chemistry in chemical manufacturing; may serve as a chiral auxiliary or tool in asymmetric synthesis; and can be used as an analytical reference standard or QC material for analytical methods.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.64
    methanol 94.64
    isopropanol 34.67
    water 0.19
    ethyl acetate 22.87
    n-propanol 52.87
    acetone 73.78
    n-butanol 38.37
    acetonitrile 16.12
    DMF 124.5
    toluene 6.54
    isobutanol 27.36
    1,4-dioxane 48.02
    methyl acetate 24.86
    THF 144.94
    2-butanone 56.28
    n-pentanol 30.92
    sec-butanol 22.93
    n-hexane 0.3
    ethylene glycol 7.74
    NMP 60.73
    cyclohexane 0.36
    DMSO 131.11
    n-butyl acetate 21.27
    n-octanol 6.98
    chloroform 62.97
    n-propyl acetate 17.06
    acetic acid 55.04
    dichloromethane 36.47
    cyclohexanone 62.89
    propylene glycol 20.83
    isopropyl acetate 15.21
    DMAc 178.43
    2-ethoxyethanol 61.13
    isopentanol 27.45
    n-heptane 0.15
    ethyl formate 25.08
    1,2-dichloroethane 28.48
    n-hexanol 24.0
    2-methoxyethanol 94.01
    isobutyl acetate 12.82
    tetrachloromethane 4.17
    n-pentyl acetate 12.84
    transcutol 81.01
    n-heptanol 11.46
    ethylbenzene 3.92
    MIBK 21.88
    2-propoxyethanol 72.21
    tert-butanol 23.37
    MTBE 10.88
    2-butoxyethanol 39.73
    propionic acid 27.95
    o-xylene 4.07
    formic acid 29.98
    diethyl ether 10.87
    m-xylene 4.86
    p-xylene 5.54
    chlorobenzene 13.2
    dimethyl carbonate 12.56
    n-octane 0.14
    formamide 34.78
    cyclopentanone 92.12
    2-pentanone 36.66
    anisole 13.21
    cyclopentyl methyl ether 19.68
    gamma-butyrolactone 68.66
    1-methoxy-2-propanol 62.86
    pyridine 41.71
    3-pentanone 23.55
    furfural 60.59
    n-dodecane 0.13
    diethylene glycol 51.69
    diisopropyl ether 1.97
    tert-amyl alcohol 16.83
    acetylacetone 37.47
    n-hexadecane 0.15
    acetophenone 18.62
    methyl propionate 22.85
    isopentyl acetate 21.8
    trichloroethylene 63.49
    n-nonanol 7.23
    cyclohexanol 16.42
    benzyl alcohol 22.06
    2-ethylhexanol 8.68
    isooctanol 8.65
    dipropyl ether 5.14
    1,2-dichlorobenzene 12.58
    ethyl lactate 14.9
    propylene carbonate 31.9
    n-methylformamide 50.55
    2-pentanol 12.55
    n-pentane 0.21
    1-propoxy-2-propanol 37.1
    1-methoxy-2-propyl acetate 30.98
    2-(2-methoxypropoxy) propanol 26.75
    mesitylene 2.41
    ε-caprolactone 41.83
    p-cymene 3.03
    epichlorohydrin 81.47
    1,1,1-trichloroethane 17.7
    2-aminoethanol 30.04
    morpholine-4-carbaldehyde 68.03
    sulfolane 78.21
    2,2,4-trimethylpentane 0.26
    2-methyltetrahydrofuran 42.59
    n-hexyl acetate 15.06
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 40.07
    sec-butyl acetate 10.91
    tert-butyl acetate 15.58
    decalin 0.37
    glycerin 29.67
    diglyme 66.79
    acrylic acid 24.27
    isopropyl myristate 4.53
    n-butyric acid 44.55
    acetyl acetate 13.97
    di(2-ethylhexyl) phthalate 10.04
    ethyl propionate 12.66
    nitromethane 64.66
    1,2-diethoxyethane 19.77
    benzonitrile 17.46
    trioctyl phosphate 6.13
    1-bromopropane 10.3
    gamma-valerolactone 112.21
    n-decanol 4.9
    triethyl phosphate 8.24
    4-methyl-2-pentanol 8.8
    propionitrile 17.18
    vinylene carbonate 27.55
    1,1,2-trichlorotrifluoroethane 66.18
    DMS 13.72
    cumene 3.04
    2-octanol 5.39
    2-hexanone 26.05
    octyl acetate 7.08
    limonene 3.28
    1,2-dimethoxyethane 68.04
    ethyl orthosilicate 7.91
    tributyl phosphate 7.4
    diacetone alcohol 31.87
    N,N-dimethylaniline 8.92
    acrylonitrile 21.57
    aniline 18.32
    1,3-propanediol 52.66
    bromobenzene 10.18
    dibromomethane 21.28
    1,1,2,2-tetrachloroethane 57.07
    2-methyl-cyclohexyl acetate 14.01
    tetrabutyl urea 11.11
    diisobutyl methanol 4.07
    2-phenylethanol 22.78
    styrene 4.54
    dioctyl adipate 8.98
    dimethyl sulfate 22.71
    ethyl butyrate 12.57
    methyl lactate 20.8
    butyl lactate 18.0
    diethyl carbonate 8.73
    propanediol butyl ether 27.98
    triethyl orthoformate 10.47
    p-tert-butyltoluene 2.56
    methyl 4-tert-butylbenzoate 19.52
    morpholine 71.98
    tert-butylamine 7.22
    n-dodecanol 2.99
    dimethoxymethane 58.07
    ethylene carbonate 23.4
    cyrene 32.78
    2-ethoxyethyl acetate 23.98
    2-ethylhexyl acetate 14.98
    1,2,4-trichlorobenzene 16.76
    4-methylpyridine 34.53
    dibutyl ether 4.13
    2,6-dimethyl-4-heptanol 4.07
    DEF 31.74
    dimethyl isosorbide 42.67
    tetrachloroethylene 30.14
    eugenol 24.12
    triacetin 15.8
    span 80 21.01
    1,4-butanediol 22.24
    1,1-dichloroethane 23.91
    2-methyl-1-pentanol 23.83
    methyl formate 35.07
    2-methyl-1-butanol 25.24
    n-decane 0.26
    butyronitrile 21.41
    3,7-dimethyl-1-octanol 6.98
    1-chlorooctane 2.11
    1-chlorotetradecane 0.67
    n-nonane 0.2
    undecane 0.18
    tert-butylcyclohexane 0.35
    cyclooctane 0.12
    cyclopentanol 25.91
    tetrahydropyran 38.88
    tert-amyl methyl ether 8.09
    2,5,8-trioxanonane 40.38
    1-hexene 2.78
    2-isopropoxyethanol 36.86
    2,2,2-trifluoroethanol 17.96
    methyl butyrate 20.76

    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