Ethyl 2-amino-3-methylbutanoate

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  • Identifiers

    CAS number
    13893-45-3

    Molecular formula
    C7H15NO2

    SMILES
    CCOC(=O)C(C(C)C)N

    Safety labels

  • Odor profile

    Fragrance
    Fruity 68.72%
    Grape 29.68%
    Odorless 27.83%
    Sweet 25.87%
    Berry 24.36%
    Mint 24.29%
    Cooling 23.89%
    Fresh 22.4%
    Tropical 21.86%
    Buttery 20.26%

     

    Flavor
    Fruity 71.63%
    Berry 29.14%
    Odorless 25.65%
    Tropical 24.37%
    Grape 24.08%
    Mild 23.92%
    Pineapple 20.22%
    Grape skin 20.07%
    Dried berry 20.01%
    Marshmallow 19.97%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.7 (neutral)

    Molecular weight
    145.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    186°C

    Flash point

    • 72.1 ˚C est.

  • Synonyms

    • ethyl valinate
    • Ethyl 2-amino-3-methylbutanoate
    • 13893-45-3
    • Ethyl DL-valinate
    • Valine, ethyl ester
    • (S)-Ethyl 2-amino-3-methylbutanoate
    • Valine, ethyl ester, l-
    • d,l-valine ethyl ester
    • SCHEMBL196141
    • SCHEMBL6650201
    • ethyl 2-amino-3-methyl-butanoate
    • ethyl-2-amino-3-methylbuta-noate
    • DTXSID201377208
    • STL304621
    • AKOS009159527
    • HS-6469
    • PD197257
    • CS-0298768
    • EN300-116268
    • F0001-0634
    • 13893-45-3

  • Applications

    Ethyl 2-amino-3-methylbutanoate is the ethyl ester of the amino acid valine. In pharmaceutical and fine-chemical manufacturing, it is used as an intermediate and starting material for the synthesis of amino acid derivatives, APIs, and biologically active compounds. It serves as a valuable chiral building block for asymmetric synthesis and as a precursor for protected amino acid units used in solid-phase peptide synthesis. It may also be employed as a research reagent in medicinal chemistry, enabling enzyme-catalyzed transformations or as a precursor to more complex esters and peptide-like structures. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 287.28
    methanol 489.95
    isopropanol 194.19
    water 32.86
    ethyl acetate 24.61
    n-propanol 194.83
    acetone 60.11
    n-butanol 131.13
    acetonitrile 80.0
    DMF 116.37
    toluene 11.4
    isobutanol 135.84
    1,4-dioxane 169.71
    methyl acetate 42.79
    THF 149.74
    2-butanone 46.56
    n-pentanol 107.56
    sec-butanol 152.54
    n-hexane 3.9
    ethylene glycol 157.74
    NMP 195.84
    cyclohexane 8.26
    DMSO 216.65
    n-butyl acetate 42.56
    n-octanol 54.63
    chloroform 265.65
    n-propyl acetate 27.73
    acetic acid 443.6
    dichloromethane 225.28
    cyclohexanone 128.3
    propylene glycol 194.27
    isopropyl acetate 16.32
    DMAc 106.13
    2-ethoxyethanol 144.19
    isopentanol 85.41
    n-heptane 3.63
    ethyl formate 76.68
    1,2-dichloroethane 83.13
    n-hexanol 96.16
    2-methoxyethanol 242.27
    isobutyl acetate 21.25
    tetrachloromethane 35.3
    n-pentyl acetate 37.34
    transcutol 187.67
    n-heptanol 62.85
    ethylbenzene 14.04
    MIBK 19.27
    2-propoxyethanol 128.77
    tert-butanol 148.12
    MTBE 40.57
    2-butoxyethanol 96.5
    propionic acid 179.28
    o-xylene 17.92
    formic acid 291.11
    diethyl ether 20.47
    m-xylene 11.29
    p-xylene 24.46
    chlorobenzene 50.85
    dimethyl carbonate 12.51
    n-octane 2.87
    formamide 199.42
    cyclopentanone 133.7
    2-pentanone 23.86
    anisole 34.52
    cyclopentyl methyl ether 40.61
    gamma-butyrolactone 199.77
    1-methoxy-2-propanol 117.39
    pyridine 104.19
    3-pentanone 17.59
    furfural 232.67
    n-dodecane 3.15
    diethylene glycol 148.47
    diisopropyl ether 7.17
    tert-amyl alcohol 131.12
    acetylacetone 32.22
    n-hexadecane 3.45
    acetophenone 47.97
    methyl propionate 24.12
    isopentyl acetate 45.46
    trichloroethylene 206.64
    n-nonanol 44.62
    cyclohexanol 117.68
    benzyl alcohol 77.82
    2-ethylhexanol 51.62
    isooctanol 48.98
    dipropyl ether 15.19
    1,2-dichlorobenzene 60.23
    ethyl lactate 39.88
    propylene carbonate 119.26
    n-methylformamide 131.56
    2-pentanol 60.52
    n-pentane 3.65
    1-propoxy-2-propanol 80.86
    1-methoxy-2-propyl acetate 38.38
    2-(2-methoxypropoxy) propanol 70.48
    mesitylene 9.81
    ε-caprolactone 122.33
    p-cymene 19.08
    epichlorohydrin 158.55
    1,1,1-trichloroethane 59.66
    2-aminoethanol 254.88
    morpholine-4-carbaldehyde 159.6
    sulfolane 279.46
    2,2,4-trimethylpentane 4.85
    2-methyltetrahydrofuran 101.46
    n-hexyl acetate 58.9
    isooctane 2.89
    2-(2-butoxyethoxy)ethanol 96.9
    sec-butyl acetate 16.07
    tert-butyl acetate 21.67
    decalin 6.55
    glycerin 241.34
    diglyme 139.55
    acrylic acid 205.13
    isopropyl myristate 18.97
    n-butyric acid 163.85
    acetyl acetate 24.63
    di(2-ethylhexyl) phthalate 43.86
    ethyl propionate 18.75
    nitromethane 233.92
    1,2-diethoxyethane 36.97
    benzonitrile 82.49
    trioctyl phosphate 31.54
    1-bromopropane 33.62
    gamma-valerolactone 205.47
    n-decanol 32.7
    triethyl phosphate 25.34
    4-methyl-2-pentanol 32.92
    propionitrile 58.68
    vinylene carbonate 122.29
    1,1,2-trichlorotrifluoroethane 227.75
    DMS 34.65
    cumene 16.44
    2-octanol 42.59
    2-hexanone 31.29
    octyl acetate 30.53
    limonene 25.8
    1,2-dimethoxyethane 121.77
    ethyl orthosilicate 23.56
    tributyl phosphate 30.35
    diacetone alcohol 54.37
    N,N-dimethylaniline 30.13
    acrylonitrile 90.99
    aniline 51.22
    1,3-propanediol 238.49
    bromobenzene 39.64
    dibromomethane 118.95
    1,1,2,2-tetrachloroethane 186.07
    2-methyl-cyclohexyl acetate 46.28
    tetrabutyl urea 38.46
    diisobutyl methanol 24.45
    2-phenylethanol 70.44
    styrene 16.2
    dioctyl adipate 38.45
    dimethyl sulfate 37.86
    ethyl butyrate 25.11
    methyl lactate 46.18
    butyl lactate 59.2
    diethyl carbonate 23.04
    propanediol butyl ether 117.98
    triethyl orthoformate 25.9
    p-tert-butyltoluene 17.94
    methyl 4-tert-butylbenzoate 64.48
    morpholine 172.03
    tert-butylamine 76.83
    n-dodecanol 24.81
    dimethoxymethane 38.77
    ethylene carbonate 88.24
    cyrene 99.75
    2-ethoxyethyl acetate 45.02
    2-ethylhexyl acetate 34.0
    1,2,4-trichlorobenzene 81.98
    4-methylpyridine 71.82
    dibutyl ether 21.9
    2,6-dimethyl-4-heptanol 24.45
    DEF 40.31
    dimethyl isosorbide 108.03
    tetrachloroethylene 139.34
    eugenol 74.5
    triacetin 57.08
    span 80 86.83
    1,4-butanediol 135.65
    1,1-dichloroethane 66.35
    2-methyl-1-pentanol 83.92
    methyl formate 93.08
    2-methyl-1-butanol 95.27
    n-decane 4.76
    butyronitrile 65.93
    3,7-dimethyl-1-octanol 43.75
    1-chlorooctane 20.81
    1-chlorotetradecane 8.69
    n-nonane 4.23
    undecane 3.79
    tert-butylcyclohexane 6.39
    cyclooctane 2.66
    cyclopentanol 163.71
    tetrahydropyran 91.25
    tert-amyl methyl ether 28.58
    2,5,8-trioxanonane 105.98
    1-hexene 13.96
    2-isopropoxyethanol 86.0
    2,2,2-trifluoroethanol 132.65
    methyl butyrate 37.95

    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