Methyl 2-amino-3-methylpentanoate

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  • Identifiers

    CAS number
    18869-44-8

    Molecular formula
    C7H15NO2

    SMILES
    CCC(C)C(C(=O)OC)N

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 41.31%
    Odorless 39.05%
    Mint 33.49%
    Cooling 33.48%
    Fresh 23.83%
    Grape 22.77%
    Sweet 19.72%
    Milky 18.83%
    Herbal 18.81%
    Grapefruit 18.44%

     

    Flavor
    Fruity 42.49%
    Odorless 23.74%
    Mild 21.61%
    Bland 21.31%
    Tropical 20.86%
    Acrid 19.88%
    Yeasty 19.5%
    Roquefort cheese 19.18%
    Berry 19.17%
    Stinky 19.06%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.41 (neutral)

    Molecular weight
    145.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    201°C

    Flash point

    • 73.94 ˚C est.

  • Synonyms

    • Methyl 2-amino-3-methylpentanoate
    • 18869-44-8
    • MFCD06655004
    • 1943758-28-8
    • (2R,3S)-2-Amino-3-methyl-pentanoic acid methyl ester
    • methyl isoleucinate
    • Methyl 2-amino-3-methylpentanoate, HCl
    • dl-isoleucine methyl ester
    • Alloisoleucine, methyl ester
    • SCHEMBL196353
    • SCHEMBL6371678
    • SCHEMBL7865250
    • Methyl2-amino-3-methylpentanoate
    • methyl 2-amino-3-methyl-pentanoate
    • BBL010092
    • STK801449
    • AKOS000118673
    • AKOS016051427
    • EB-0818
    • SB31602
    • DB-013085
    • 2-Amino-3-methyl-pentanoic acid methyl ester
    • EN300-34256
    • (2S,3S)-2-Amino-3-methyl-pentanoicacid methyl ester
    • 18869-44-8

  • Applications

    Methyl 2-amino-3-methylpentanoate (CAS 18869-44-8) is the methyl ester of the amino acid isoleucine and is primarily used as an intermediate in chemical synthesis. In practice, it serves as a chiral building block and intermediate for pharmaceutical synthesis, and as a precursor for peptide synthesis and amino-acid based derivatives, with potential applications in the agrochemical industry. It can also function as a precursor or monomer for polymeric or bio-materials in industrial processing. Use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 171.13
    methanol 287.62
    isopropanol 123.09
    water 25.68
    ethyl acetate 14.89
    n-propanol 117.89
    acetone 20.81
    n-butanol 70.46
    acetonitrile 40.71
    DMF 62.7
    toluene 6.44
    isobutanol 86.92
    1,4-dioxane 161.96
    methyl acetate 33.14
    THF 86.52
    2-butanone 25.03
    n-pentanol 61.55
    sec-butanol 89.07
    n-hexane 0.82
    ethylene glycol 146.13
    NMP 107.59
    cyclohexane 2.73
    DMSO 145.67
    n-butyl acetate 19.95
    n-octanol 27.04
    chloroform 115.93
    n-propyl acetate 15.07
    acetic acid 243.7
    dichloromethane 103.62
    cyclohexanone 67.48
    propylene glycol 144.66
    isopropyl acetate 9.66
    DMAc 64.62
    2-ethoxyethanol 123.67
    isopentanol 51.17
    n-heptane 1.02
    ethyl formate 48.27
    1,2-dichloroethane 41.39
    n-hexanol 47.68
    2-methoxyethanol 192.5
    isobutyl acetate 11.75
    tetrachloromethane 21.33
    n-pentyl acetate 20.0
    transcutol 157.14
    n-heptanol 37.46
    ethylbenzene 6.89
    MIBK 10.68
    2-propoxyethanol 94.23
    tert-butanol 110.86
    MTBE 26.52
    2-butoxyethanol 75.51
    propionic acid 115.92
    o-xylene 11.35
    formic acid 265.39
    diethyl ether 9.54
    m-xylene 7.37
    p-xylene 11.84
    chlorobenzene 28.86
    dimethyl carbonate 7.27
    n-octane 0.93
    formamide 188.46
    cyclopentanone 64.88
    2-pentanone 10.83
    anisole 19.92
    cyclopentyl methyl ether 21.11
    gamma-butyrolactone 116.26
    1-methoxy-2-propanol 88.25
    pyridine 67.63
    3-pentanone 8.86
    furfural 161.5
    n-dodecane 1.12
    diethylene glycol 131.29
    diisopropyl ether 3.67
    tert-amyl alcohol 91.72
    acetylacetone 18.43
    n-hexadecane 1.25
    acetophenone 27.93
    methyl propionate 15.11
    isopentyl acetate 24.66
    trichloroethylene 113.86
    n-nonanol 23.21
    cyclohexanol 64.01
    benzyl alcohol 52.18
    2-ethylhexanol 28.29
    isooctanol 30.3
    dipropyl ether 5.93
    1,2-dichlorobenzene 37.0
    ethyl lactate 22.46
    propylene carbonate 62.51
    n-methylformamide 88.93
    2-pentanol 30.4
    n-pentane 0.9
    1-propoxy-2-propanol 52.03
    1-methoxy-2-propyl acetate 23.6
    2-(2-methoxypropoxy) propanol 49.2
    mesitylene 6.28
    ε-caprolactone 76.74
    p-cymene 10.82
    epichlorohydrin 110.35
    1,1,1-trichloroethane 33.99
    2-aminoethanol 201.22
    morpholine-4-carbaldehyde 125.43
    sulfolane 167.7
    2,2,4-trimethylpentane 2.08
    2-methyltetrahydrofuran 63.27
    n-hexyl acetate 29.06
    isooctane 1.15
    2-(2-butoxyethoxy)ethanol 72.35
    sec-butyl acetate 9.04
    tert-butyl acetate 13.69
    decalin 2.5
    glycerin 199.45
    diglyme 108.41
    acrylic acid 125.63
    isopropyl myristate 9.39
    n-butyric acid 94.21
    acetyl acetate 16.11
    di(2-ethylhexyl) phthalate 24.99
    ethyl propionate 9.5
    nitromethane 150.43
    1,2-diethoxyethane 23.86
    benzonitrile 52.43
    trioctyl phosphate 16.86
    1-bromopropane 12.72
    gamma-valerolactone 139.52
    n-decanol 16.66
    triethyl phosphate 13.83
    4-methyl-2-pentanol 18.9
    propionitrile 29.27
    vinylene carbonate 73.53
    1,1,2-trichlorotrifluoroethane 165.71
    DMS 19.8
    cumene 8.97
    2-octanol 22.18
    2-hexanone 14.32
    octyl acetate 14.89
    limonene 13.77
    1,2-dimethoxyethane 83.55
    ethyl orthosilicate 13.33
    tributyl phosphate 15.23
    diacetone alcohol 38.07
    N,N-dimethylaniline 17.71
    acrylonitrile 54.39
    aniline 33.68
    1,3-propanediol 205.97
    bromobenzene 20.52
    dibromomethane 50.84
    1,1,2,2-tetrachloroethane 97.33
    2-methyl-cyclohexyl acetate 25.44
    tetrabutyl urea 19.65
    diisobutyl methanol 13.37
    2-phenylethanol 49.79
    styrene 7.45
    dioctyl adipate 19.13
    dimethyl sulfate 22.63
    ethyl butyrate 11.8
    methyl lactate 28.71
    butyl lactate 31.2
    diethyl carbonate 10.96
    propanediol butyl ether 77.22
    triethyl orthoformate 13.43
    p-tert-butyltoluene 10.05
    methyl 4-tert-butylbenzoate 40.03
    morpholine 162.86
    tert-butylamine 47.17
    n-dodecanol 12.12
    dimethoxymethane 22.59
    ethylene carbonate 50.51
    cyrene 67.74
    2-ethoxyethyl acetate 29.99
    2-ethylhexyl acetate 17.27
    1,2,4-trichlorobenzene 51.09
    4-methylpyridine 41.03
    dibutyl ether 8.43
    2,6-dimethyl-4-heptanol 13.37
    DEF 22.32
    dimethyl isosorbide 72.32
    tetrachloroethylene 83.56
    eugenol 53.09
    triacetin 30.59
    span 80 56.68
    1,4-butanediol 108.57
    1,1-dichloroethane 30.88
    2-methyl-1-pentanol 52.79
    methyl formate 63.14
    2-methyl-1-butanol 57.76
    n-decane 1.57
    butyronitrile 28.34
    3,7-dimethyl-1-octanol 22.78
    1-chlorooctane 8.43
    1-chlorotetradecane 3.69
    n-nonane 1.3
    undecane 1.3
    tert-butylcyclohexane 2.5
    cyclooctane 0.92
    cyclopentanol 94.55
    tetrahydropyran 53.48
    tert-amyl methyl ether 18.13
    2,5,8-trioxanonane 79.46
    1-hexene 3.53
    2-isopropoxyethanol 72.18
    2,2,2-trifluoroethanol 94.34
    methyl butyrate 18.98

    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