4-Nonenoic acid, methyl ester

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  • Identifiers

    CAS number
    20731-19-5

    Molecular formula
    C10H18O2

    SMILES
    CCCCC=CCCC(=O)OC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 90.73%
    Green 85.59%
    Fatty 69.77%
    Waxy 68.5%
    Pear 65.36%
    Melon 57.65%
    Tropical 55.86%
    Pineapple 49.69%
    Apple 44.78%
    Fresh 39.58%

     

    Flavor
    Fruity 42.79%
    Waxy 37.03%
    Green 28.68%
    Floral 28.41%
    Oily 27.97%
    Pear 26.79%
    Tropical 26.14%
    Fatty 24.45%
    Melon 24.17%
    Fresh 23.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.42 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    209°C

    Flash point

    • 85.29 ˚C est.

  • Synonyms

    • 4-Nonenoic acid, methyl ester
    • METHYL NON-4-ENOATE
    • 20731-19-5
    • DTXSID30337573
    • RefChem:1071318
    • DTXCID20288661
    • methyl,4-nonenoate
    • SCHEMBL3076326
    • SCHEMBL16288567
    • 20731-19-5

  • Applications

    4-Nonenoic acid, methyl ester (CAS 20731-19-5) is primarily used as an odorant/fragrance intermediate in perfumery and cosmetics, contributing to fragrance profiles and sometimes serving as a processing aid in formulations. It is also evaluated as a flavor/aroma precursor in flavor development, where permitted by regulations. In industrial manufacturing it serves as a reactive intermediate for the synthesis of specialty esters and can act as a building block for functional polymers and polymer coatings. In coatings, inks, and adhesives, the ester may function as a reactive monomer or co-monomer to enable crosslinking. Additionally, it can be employed as a processing solvent or fragrance component in certain household cleaning formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4046.72
    methanol 4114.67
    isopropanol 3082.93
    water 0.15
    ethyl acetate 3250.64
    n-propanol 2834.24
    acetone 4980.34
    n-butanol 2330.22
    acetonitrile 3092.0
    DMF 3316.53
    toluene 1132.34
    isobutanol 1859.2
    1,4-dioxane 3707.34
    methyl acetate 2211.93
    THF 4296.93
    2-butanone 3215.15
    n-pentanol 1750.47
    sec-butanol 2439.45
    n-hexane 447.57
    ethylene glycol 316.63
    NMP 2081.01
    cyclohexane 486.03
    DMSO 4826.67
    n-butyl acetate 1873.0
    n-octanol 440.19
    chloroform 4526.87
    n-propyl acetate 1773.15
    acetic acid 2172.34
    dichloromethane 4520.53
    cyclohexanone 3341.1
    propylene glycol 682.59
    isopropyl acetate 1742.71
    DMAc 1962.75
    2-ethoxyethanol 2011.92
    isopentanol 1965.01
    n-heptane 119.04
    ethyl formate 1196.98
    1,2-dichloroethane 3197.95
    n-hexanol 1294.15
    2-methoxyethanol 3032.54
    isobutyl acetate 917.92
    tetrachloromethane 662.11
    n-pentyl acetate 849.27
    transcutol 6110.75
    n-heptanol 417.13
    ethylbenzene 550.3
    MIBK 1241.33
    2-propoxyethanol 1833.01
    tert-butanol 3622.06
    MTBE 3286.35
    2-butoxyethanol 843.17
    propionic acid 1498.2
    o-xylene 548.83
    formic acid 443.63
    diethyl ether 3921.91
    m-xylene 667.18
    p-xylene 609.72
    chlorobenzene 1213.09
    dimethyl carbonate 439.26
    n-octane 42.71
    formamide 790.71
    cyclopentanone 3090.95
    2-pentanone 2742.16
    anisole 1078.84
    cyclopentyl methyl ether 2363.79
    gamma-butyrolactone 2840.19
    1-methoxy-2-propanol 2277.88
    pyridine 3073.07
    3-pentanone 1661.97
    furfural 1882.0
    n-dodecane 29.38
    diethylene glycol 1048.46
    diisopropyl ether 722.44
    tert-amyl alcohol 2720.71
    acetylacetone 2125.6
    n-hexadecane 35.26
    acetophenone 853.93
    methyl propionate 1787.57
    isopentyl acetate 1457.55
    trichloroethylene 4948.31
    n-nonanol 376.13
    cyclohexanol 2004.81
    benzyl alcohol 890.78
    2-ethylhexanol 741.02
    isooctanol 360.03
    dipropyl ether 997.35
    1,2-dichlorobenzene 966.28
    ethyl lactate 470.43
    propylene carbonate 1257.14
    n-methylformamide 1556.65
    2-pentanol 1694.7
    n-pentane 271.97
    1-propoxy-2-propanol 1389.61
    1-methoxy-2-propyl acetate 1334.47
    2-(2-methoxypropoxy) propanol 854.71
    mesitylene 382.17
    ε-caprolactone 2340.78
    p-cymene 239.75
    epichlorohydrin 3605.27
    1,1,1-trichloroethane 2767.1
    2-aminoethanol 1003.5
    morpholine-4-carbaldehyde 2065.32
    sulfolane 2950.36
    2,2,4-trimethylpentane 128.34
    2-methyltetrahydrofuran 4137.65
    n-hexyl acetate 1083.71
    isooctane 97.7
    2-(2-butoxyethoxy)ethanol 1279.64
    sec-butyl acetate 1114.98
    tert-butyl acetate 1614.25
    decalin 196.76
    glycerin 679.94
    diglyme 2223.87
    acrylic acid 984.17
    isopropyl myristate 343.9
    n-butyric acid 2397.7
    acetyl acetate 1193.04
    di(2-ethylhexyl) phthalate 306.78
    ethyl propionate 1348.93
    nitromethane 3158.66
    1,2-diethoxyethane 2142.16
    benzonitrile 1163.85
    trioctyl phosphate 210.31
    1-bromopropane 2426.41
    gamma-valerolactone 3078.66
    n-decanol 258.12
    triethyl phosphate 341.61
    4-methyl-2-pentanol 737.24
    propionitrile 2008.22
    vinylene carbonate 1084.09
    1,1,2-trichlorotrifluoroethane 2175.68
    DMS 752.82
    cumene 313.38
    2-octanol 326.34
    2-hexanone 1748.27
    octyl acetate 432.52
    limonene 443.87
    1,2-dimethoxyethane 2928.08
    ethyl orthosilicate 366.59
    tributyl phosphate 321.96
    diacetone alcohol 1515.98
    N,N-dimethylaniline 612.62
    acrylonitrile 2045.92
    aniline 1447.98
    1,3-propanediol 1454.99
    bromobenzene 1359.92
    dibromomethane 3279.6
    1,1,2,2-tetrachloroethane 4083.76
    2-methyl-cyclohexyl acetate 666.88
    tetrabutyl urea 398.76
    diisobutyl methanol 370.61
    2-phenylethanol 753.76
    styrene 810.59
    dioctyl adipate 522.03
    dimethyl sulfate 699.95
    ethyl butyrate 1079.42
    methyl lactate 589.54
    butyl lactate 611.36
    diethyl carbonate 599.58
    propanediol butyl ether 870.32
    triethyl orthoformate 608.54
    p-tert-butyltoluene 235.73
    methyl 4-tert-butylbenzoate 579.24
    morpholine 5205.1
    tert-butylamine 2324.26
    n-dodecanol 183.29
    dimethoxymethane 1962.82
    ethylene carbonate 942.51
    cyrene 663.38
    2-ethoxyethyl acetate 1179.9
    2-ethylhexyl acetate 1067.32
    1,2,4-trichlorobenzene 1110.12
    4-methylpyridine 2872.17
    dibutyl ether 891.81
    2,6-dimethyl-4-heptanol 370.61
    DEF 2553.97
    dimethyl isosorbide 1232.58
    tetrachloroethylene 2473.18
    eugenol 627.49
    triacetin 889.36
    span 80 763.78
    1,4-butanediol 553.8
    1,1-dichloroethane 3479.76
    2-methyl-1-pentanol 1491.35
    methyl formate 884.95
    2-methyl-1-butanol 1856.17
    n-decane 56.61
    butyronitrile 2262.88
    3,7-dimethyl-1-octanol 497.09
    1-chlorooctane 337.03
    1-chlorotetradecane 108.72
    n-nonane 59.57
    undecane 39.07
    tert-butylcyclohexane 181.9
    cyclooctane 112.37
    cyclopentanol 1754.66
    tetrahydropyran 4789.42
    tert-amyl methyl ether 1888.4
    2,5,8-trioxanonane 1381.01
    1-hexene 1627.18
    2-isopropoxyethanol 1390.15
    2,2,2-trifluoroethanol 394.81
    methyl butyrate 1876.47

    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