4-(4-Aminophenyl)-4-methylpentanoic acid

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  • Identifiers

    CAS number
    23203-46-5

    Molecular formula
    C12H17NO2

    SMILES
    CC(C)(CCC(=O)O)C1=CC=C(C=C1)N

    Safety labels

  • Odor profile

    Fragrance
    Animal 44.81%
    Floral 44.25%
    Fatty 37.66%
    Musk 33.69%
    Sweet 32.01%
    Dry 30.75%
    Honey 29.3%
    Powdery 26.15%
    Citrus 25.35%
    Neroli 23.23%

     

    Flavor
    Woody 37.35%
    Floral 34.66%
    Green 29.32%
    Mild 28.91%
    Herbal 27.27%
    Musty 24.41%
    Oily 24.13%
    Animal 20.81%
    Sour 20.51%
    Cyclamen 20.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    5.96 (weak acid)

    Molecular weight
    207.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    354°C

    Flash point

    • 190.67 ˚C est.

  • Synonyms

    • 23203-46-5
    • 4-(4-aminophenyl)-4-methylpentanoic acid
    • NSC39130
    • 4-(4-Amino-phenyl)-4-methyl-pentanoic acid
    • DTXSID90284812
    • NSC-39130
    • 23203-46-5

  • Applications

    4-(4-Aminophenyl)-4-methylpentanoic acid (CAS 23203-46-5) is primarily used as a synthetic intermediate in pharmaceutical synthesis, providing a versatile building block for the preparation of peptidomimetics and other drug candidates. It is also encountered as a chiral building block or side-chain precursor in asymmetric synthesis and in the development of small-molecule inhibitors. In polymer and materials science, the compound can serve as a building block for functionalized polymers or peptidic materials, enabling incorporation of an aromatic amino functionality. Within the dyes and pigments sector, the aniline-containing moiety can be leveraged as a precursor for aromatic amine dye intermediates. In fragrance chemistry, such amino-phenyl bearing compounds may be explored as aroma building blocks for fragrance formulations. Finally, it is principally an intermediate and starting material often evaluated during process development and procurement in fine chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29.4
    methanol 78.77
    isopropanol 12.93
    water 7.06
    ethyl acetate 17.2
    n-propanol 15.73
    acetone 18.84
    n-butanol 9.02
    acetonitrile 8.61
    DMF 44.34
    toluene 3.46
    isobutanol 9.9
    1,4-dioxane 16.72
    methyl acetate 13.95
    THF 74.42
    2-butanone 16.55
    n-pentanol 8.64
    sec-butanol 7.66
    n-hexane 0.22
    ethylene glycol 39.47
    NMP 99.2
    cyclohexane 0.2
    DMSO 65.79
    n-butyl acetate 15.29
    n-octanol 3.28
    chloroform 5.3
    n-propyl acetate 11.2
    acetic acid 56.08
    dichloromethane 5.05
    cyclohexanone 29.56
    propylene glycol 41.12
    isopropyl acetate 13.48
    DMAc 127.08
    2-ethoxyethanol 67.25
    isopentanol 12.16
    n-heptane 0.31
    ethyl formate 18.5
    1,2-dichloroethane 4.12
    n-hexanol 18.39
    2-methoxyethanol 118.65
    isobutyl acetate 8.86
    tetrachloromethane 2.35
    n-pentyl acetate 5.75
    transcutol 72.06
    n-heptanol 8.8
    ethylbenzene 2.61
    MIBK 15.02
    2-propoxyethanol 91.89
    tert-butanol 29.82
    MTBE 7.45
    2-butoxyethanol 29.85
    propionic acid 31.59
    o-xylene 4.18
    formic acid 110.65
    diethyl ether 2.75
    m-xylene 5.55
    p-xylene 3.63
    chlorobenzene 3.74
    dimethyl carbonate 15.8
    n-octane 0.15
    formamide 130.01
    cyclopentanone 78.09
    2-pentanone 13.57
    anisole 11.75
    cyclopentyl methyl ether 18.14
    gamma-butyrolactone 105.1
    1-methoxy-2-propanol 72.17
    pyridine 11.15
    3-pentanone 8.57
    furfural 78.2
    n-dodecane 0.12
    diethylene glycol 118.84
    diisopropyl ether 1.99
    tert-amyl alcohol 19.15
    acetylacetone 34.79
    n-hexadecane 0.14
    acetophenone 19.29
    methyl propionate 19.18
    isopentyl acetate 18.72
    trichloroethylene 11.76
    n-nonanol 3.33
    cyclohexanol 7.47
    benzyl alcohol 17.98
    2-ethylhexanol 9.1
    isooctanol 7.49
    dipropyl ether 4.48
    1,2-dichlorobenzene 5.56
    ethyl lactate 18.84
    propylene carbonate 49.44
    n-methylformamide 53.76
    2-pentanol 4.99
    n-pentane 0.14
    1-propoxy-2-propanol 42.53
    1-methoxy-2-propyl acetate 39.3
    2-(2-methoxypropoxy) propanol 31.04
    mesitylene 3.56
    ε-caprolactone 36.23
    p-cymene 3.25
    epichlorohydrin 57.43
    1,1,1-trichloroethane 4.72
    2-aminoethanol 60.6
    morpholine-4-carbaldehyde 100.79
    sulfolane 120.91
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 26.24
    n-hexyl acetate 7.19
    isooctane 0.29
    2-(2-butoxyethoxy)ethanol 36.94
    sec-butyl acetate 8.52
    tert-butyl acetate 21.84
    decalin 0.37
    glycerin 97.78
    diglyme 60.5
    acrylic acid 33.34
    isopropyl myristate 2.85
    n-butyric acid 38.51
    acetyl acetate 15.1
    di(2-ethylhexyl) phthalate 8.93
    ethyl propionate 11.93
    nitromethane 85.89
    1,2-diethoxyethane 8.17
    benzonitrile 9.43
    trioctyl phosphate 5.49
    1-bromopropane 1.29
    gamma-valerolactone 120.47
    n-decanol 2.5
    triethyl phosphate 10.12
    4-methyl-2-pentanol 6.93
    propionitrile 6.03
    vinylene carbonate 32.03
    1,1,2-trichlorotrifluoroethane 69.29
    DMS 12.26
    cumene 2.88
    2-octanol 3.2
    2-hexanone 10.56
    octyl acetate 4.44
    limonene 3.58
    1,2-dimethoxyethane 52.61
    ethyl orthosilicate 8.96
    tributyl phosphate 5.99
    diacetone alcohol 56.04
    N,N-dimethylaniline 10.39
    acrylonitrile 11.37
    aniline 9.09
    1,3-propanediol 56.04
    bromobenzene 2.66
    dibromomethane 2.63
    1,1,2,2-tetrachloroethane 10.13
    2-methyl-cyclohexyl acetate 15.51
    tetrabutyl urea 9.39
    diisobutyl methanol 5.2
    2-phenylethanol 22.64
    styrene 2.19
    dioctyl adipate 6.69
    dimethyl sulfate 39.05
    ethyl butyrate 11.87
    methyl lactate 35.45
    butyl lactate 12.89
    diethyl carbonate 9.08
    propanediol butyl ether 23.62
    triethyl orthoformate 9.89
    p-tert-butyltoluene 3.09
    methyl 4-tert-butylbenzoate 23.0
    morpholine 28.97
    tert-butylamine 8.02
    n-dodecanol 1.8
    dimethoxymethane 35.41
    ethylene carbonate 25.18
    cyrene 54.89
    2-ethoxyethyl acetate 12.74
    2-ethylhexyl acetate 11.78
    1,2,4-trichlorobenzene 7.95
    4-methylpyridine 12.34
    dibutyl ether 1.48
    2,6-dimethyl-4-heptanol 5.2
    DEF 17.09
    dimethyl isosorbide 70.73
    tetrachloroethylene 9.9
    eugenol 28.33
    triacetin 14.45
    span 80 22.67
    1,4-butanediol 25.88
    1,1-dichloroethane 2.92
    2-methyl-1-pentanol 12.4
    methyl formate 45.56
    2-methyl-1-butanol 10.02
    n-decane 0.18
    butyronitrile 5.74
    3,7-dimethyl-1-octanol 4.67
    1-chlorooctane 0.82
    1-chlorotetradecane 0.4
    n-nonane 0.14
    undecane 0.15
    tert-butylcyclohexane 0.45
    cyclooctane 0.15
    cyclopentanol 14.61
    tetrahydropyran 7.04
    tert-amyl methyl ether 7.42
    2,5,8-trioxanonane 51.82
    1-hexene 1.06
    2-isopropoxyethanol 38.61
    2,2,2-trifluoroethanol 33.97
    methyl butyrate 16.41

    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