Nonanoic acid, 2-methyl-, ethyl ester

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  • Identifiers

    CAS number
    2458-99-3

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCC(C)C(=O)OCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 86.62%
    Fatty 67.34%
    Oily 63.94%
    Waxy 63.25%
    Green 56.29%
    Herbal 52.6%
    Winey 52.31%
    Floral 47.33%
    Sweet 41.27%
    Cognac 39.32%

     

    Flavor
    Fruity 82.51%
    Waxy 70.82%
    Green 65.36%
    Sweet 52.57%
    Oily 48.59%
    Tropical 46.54%
    Apple 46.32%
    Floral 45.8%
    Pear 42.78%
    Soapy 41.44%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    8.17 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    230°C

    Flash point

    • 94.13 ˚C est.

  • Synonyms

    • 2458-99-3
    • Nonanoic acid, 2-methyl-, ethyl ester
    • RefChem:365859
    • ethyl 2-methylnonanoate
    • 2-Methylnonanoic acid ethyl ester
    • MFCD11555091
    • SCHEMBL6117662
    • SCHEMBL28754541
    • DTXSID101286773
    • 2-Methylnonanoic acid ethyl ester, 97%
    • DB-164488
    • 2458-99-3

  • Applications

    Nonanoic acid, 2-methyl-, ethyl ester (CAS 2458-99-3) is primarily used as an aroma/fragrance ingredient and odor component in perfumery and cosmetics, and may also serve as a flavor precursor in the flavor industry; in addition, it can function as a solvent or processing aid in coatings, inks, and cleaning formulations, and is employed as an intermediate in the synthesis of other specialty esters and fragrance compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 15259.14
    methanol 14364.42
    isopropanol 15226.07
    water 0.24
    ethyl acetate 17451.05
    n-propanol 13081.69
    acetone 24687.34
    n-butanol 11545.74
    acetonitrile 19365.81
    DMF 12549.1
    toluene 5345.18
    isobutanol 10958.75
    1,4-dioxane 13686.4
    methyl acetate 11601.8
    THF 15287.34
    2-butanone 17122.3
    n-pentanol 8046.64
    sec-butanol 13581.51
    n-hexane 4024.59
    ethylene glycol 562.34
    NMP 7859.42
    cyclohexane 4727.09
    DMSO 10841.97
    n-butyl acetate 14522.25
    n-octanol 3325.38
    chloroform 22312.94
    n-propyl acetate 11743.35
    acetic acid 6725.74
    dichloromethane 21990.83
    cyclohexanone 20855.24
    propylene glycol 1357.51
    isopropyl acetate 10921.8
    DMAc 7176.81
    2-ethoxyethanol 6579.7
    isopentanol 11130.48
    n-heptane 1263.04
    ethyl formate 8122.19
    1,2-dichloroethane 16072.18
    n-hexanol 7185.96
    2-methoxyethanol 9294.15
    isobutyl acetate 6022.35
    tetrachloromethane 4449.12
    n-pentyl acetate 7473.23
    transcutol 16047.35
    n-heptanol 2912.26
    ethylbenzene 3196.47
    MIBK 7633.27
    2-propoxyethanol 7689.19
    tert-butanol 16338.72
    MTBE 20801.87
    2-butoxyethanol 4357.64
    propionic acid 6706.35
    o-xylene 2860.16
    formic acid 1005.42
    diethyl ether 21163.66
    m-xylene 3093.33
    p-xylene 4113.53
    chlorobenzene 7452.3
    dimethyl carbonate 1753.14
    n-octane 543.4
    formamide 1956.33
    cyclopentanone 15256.6
    2-pentanone 15602.16
    anisole 4735.73
    cyclopentyl methyl ether 10993.24
    gamma-butyrolactone 12661.66
    1-methoxy-2-propanol 7376.06
    pyridine 13823.19
    3-pentanone 9120.38
    furfural 8131.7
    n-dodecane 287.15
    diethylene glycol 2783.08
    diisopropyl ether 5203.38
    tert-amyl alcohol 13793.93
    acetylacetone 10028.06
    n-hexadecane 352.82
    acetophenone 4063.01
    methyl propionate 8570.84
    isopentyl acetate 10954.84
    trichloroethylene 22683.5
    n-nonanol 2620.54
    cyclohexanol 11206.9
    benzyl alcohol 3332.29
    2-ethylhexanol 4636.8
    isooctanol 2616.01
    dipropyl ether 7149.2
    1,2-dichlorobenzene 5717.24
    ethyl lactate 2037.36
    propylene carbonate 6612.91
    n-methylformamide 6481.26
    2-pentanol 9947.16
    n-pentane 2454.43
    1-propoxy-2-propanol 6924.71
    1-methoxy-2-propyl acetate 6350.47
    2-(2-methoxypropoxy) propanol 2667.85
    mesitylene 2037.82
    ε-caprolactone 14013.27
    p-cymene 1653.66
    epichlorohydrin 14997.35
    1,1,1-trichloroethane 16167.16
    2-aminoethanol 2295.98
    morpholine-4-carbaldehyde 7431.71
    sulfolane 10581.02
    2,2,4-trimethylpentane 934.32
    2-methyltetrahydrofuran 17636.99
    n-hexyl acetate 7916.56
    isooctane 746.77
    2-(2-butoxyethoxy)ethanol 4151.44
    sec-butyl acetate 7223.97
    tert-butyl acetate 8929.62
    decalin 1434.54
    glycerin 1240.4
    diglyme 8227.55
    acrylic acid 3723.71
    isopropyl myristate 2139.68
    n-butyric acid 13403.09
    acetyl acetate 6134.67
    di(2-ethylhexyl) phthalate 1399.91
    ethyl propionate 8076.14
    nitromethane 12710.0
    1,2-diethoxyethane 10735.32
    benzonitrile 6897.15
    trioctyl phosphate 1170.44
    1-bromopropane 13636.47
    gamma-valerolactone 15203.72
    n-decanol 1626.88
    triethyl phosphate 1620.53
    4-methyl-2-pentanol 4374.31
    propionitrile 13394.79
    vinylene carbonate 5701.53
    1,1,2-trichlorotrifluoroethane 7013.07
    DMS 3349.52
    cumene 1851.32
    2-octanol 2724.07
    2-hexanone 10921.97
    octyl acetate 2660.63
    limonene 3120.54
    1,2-dimethoxyethane 13846.93
    ethyl orthosilicate 1751.81
    tributyl phosphate 1676.39
    diacetone alcohol 6088.52
    N,N-dimethylaniline 2663.28
    acrylonitrile 11579.79
    aniline 5651.37
    1,3-propanediol 4482.12
    bromobenzene 8562.7
    dibromomethane 17128.19
    1,1,2,2-tetrachloroethane 18176.76
    2-methyl-cyclohexyl acetate 3518.76
    tetrabutyl urea 1980.16
    diisobutyl methanol 2331.8
    2-phenylethanol 3205.04
    styrene 4404.54
    dioctyl adipate 2466.86
    dimethyl sulfate 2259.94
    ethyl butyrate 7108.51
    methyl lactate 1915.84
    butyl lactate 3562.51
    diethyl carbonate 3351.76
    propanediol butyl ether 3330.51
    triethyl orthoformate 3572.83
    p-tert-butyltoluene 1509.6
    methyl 4-tert-butylbenzoate 2637.47
    morpholine 18824.28
    tert-butylamine 11389.98
    n-dodecanol 1118.59
    dimethoxymethane 7007.83
    ethylene carbonate 5865.06
    cyrene 1922.03
    2-ethoxyethyl acetate 6405.56
    2-ethylhexyl acetate 7826.25
    1,2,4-trichlorobenzene 5660.87
    4-methylpyridine 14877.08
    dibutyl ether 7042.74
    2,6-dimethyl-4-heptanol 2331.8
    DEF 13432.95
    dimethyl isosorbide 4202.74
    tetrachloroethylene 11432.47
    eugenol 2418.77
    triacetin 3648.89
    span 80 2805.75
    1,4-butanediol 1831.84
    1,1-dichloroethane 20833.65
    2-methyl-1-pentanol 7348.64
    methyl formate 4045.2
    2-methyl-1-butanol 10197.48
    n-decane 649.62
    butyronitrile 16907.89
    3,7-dimethyl-1-octanol 3332.19
    1-chlorooctane 2832.16
    1-chlorotetradecane 802.76
    n-nonane 735.97
    undecane 401.3
    tert-butylcyclohexane 1300.25
    cyclooctane 1062.96
    cyclopentanol 9397.21
    tetrahydropyran 24417.9
    tert-amyl methyl ether 10724.75
    2,5,8-trioxanonane 4162.76
    1-hexene 11607.44
    2-isopropoxyethanol 5211.4
    2,2,2-trifluoroethanol 1458.74
    methyl butyrate 13036.87

    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