2-Methyl-3-ethyl-2-nonenoic acid

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  • Identifiers

    CAS number
    71850-80-1

    Molecular formula
    C12H22O2

    SMILES
    CCCCCCC(=C(C)C(=O)O)CC

    Safety labels

  • Odor profile

    Fragrance
    Waxy 56.99%
    Fatty 56.87%
    Floral 55.08%
    Fruity 46.55%
    Oily 42.65%
    Herbal 38.87%
    Woody 37.57%
    Green 36.94%
    Dairy 33.76%
    Creamy 33.45%

     

    Flavor
    Herbal 46.77%
    Woody 40.5%
    Fruity 33.34%
    Floral 29.22%
    Spicy 28.49%
    Oily 26.01%
    Green 24.03%
    Waxy 23.28%
    Warm 20.75%
    Outdoor 20.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.6

    pKa est.
    9.12 (weak base)

    Molecular weight
    198.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    270°C

    Flash point

    • 134.85 ˚C est.

  • Synonyms

    • 71850-80-1
    • 2-Methyl-3-ethyl-2-nonenoic acid
    • SCHEMBL148743
    • NS00012430
    • 71850-80-1

  • Applications

    2-Methyl-3-ethyl-2-nonenoic acid (CAS 71850-80-1) can serve as a synthetic intermediate in fragrance chemistry and the development of odorant compounds, and may be used to prepare ester derivatives for fragrances and flavors; it also provides a building block for specialty polymers and monomers used in plastics, where it can act as a plasticizer or reactive modifier of resins. It is also evaluated for coatings/inks applications as a resin modifier or additive, and as a precursor for surfactants in cleaning formulations. In cosmetics and personal care, it may contribute to fragrance systems or serve as a fatty-acid-derived ester ingredient. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8071.61
    methanol 9948.45
    isopropanol 7292.19
    water 0.21
    ethyl acetate 3479.56
    n-propanol 6924.89
    acetone 5017.86
    n-butanol 4940.5
    acetonitrile 2765.1
    DMF 6958.78
    toluene 864.52
    isobutanol 4660.16
    1,4-dioxane 4855.05
    methyl acetate 2306.76
    THF 5613.63
    2-butanone 4056.5
    n-pentanol 3381.89
    sec-butanol 4988.26
    n-hexane 555.13
    ethylene glycol 469.81
    NMP 3019.99
    cyclohexane 436.05
    DMSO 4601.15
    n-butyl acetate 2827.44
    n-octanol 641.93
    chloroform 2838.96
    n-propyl acetate 2033.73
    acetic acid 1552.73
    dichloromethane 2931.84
    cyclohexanone 4299.24
    propylene glycol 942.49
    isopropyl acetate 2319.48
    DMAc 2821.31
    2-ethoxyethanol 2741.29
    isopentanol 3753.05
    n-heptane 97.67
    ethyl formate 1435.91
    1,2-dichloroethane 3371.05
    n-hexanol 3238.84
    2-methoxyethanol 5198.39
    isobutyl acetate 1173.42
    tetrachloromethane 514.31
    n-pentyl acetate 1195.72
    transcutol 4882.98
    n-heptanol 897.22
    ethylbenzene 527.5
    MIBK 1955.26
    2-propoxyethanol 3788.41
    tert-butanol 7531.56
    MTBE 7377.9
    2-butoxyethanol 1519.32
    propionic acid 1771.51
    o-xylene 553.52
    formic acid 487.66
    diethyl ether 5335.54
    m-xylene 683.81
    p-xylene 573.93
    chlorobenzene 1141.95
    dimethyl carbonate 435.45
    n-octane 51.31
    formamide 1009.57
    cyclopentanone 3940.8
    2-pentanone 3689.24
    anisole 1057.4
    cyclopentyl methyl ether 3149.11
    gamma-butyrolactone 3274.19
    1-methoxy-2-propanol 3939.55
    pyridine 2619.34
    3-pentanone 2060.87
    furfural 1669.44
    n-dodecane 30.76
    diethylene glycol 1580.4
    diisopropyl ether 1260.62
    tert-amyl alcohol 5092.84
    acetylacetone 2054.02
    n-hexadecane 36.78
    acetophenone 755.48
    methyl propionate 2195.15
    isopentyl acetate 2391.19
    trichloroethylene 3677.75
    n-nonanol 529.81
    cyclohexanol 2949.9
    benzyl alcohol 911.15
    2-ethylhexanol 1237.09
    isooctanol 718.77
    dipropyl ether 1439.04
    1,2-dichlorobenzene 852.94
    ethyl lactate 436.35
    propylene carbonate 1345.65
    n-methylformamide 3204.15
    2-pentanol 3216.53
    n-pentane 373.17
    1-propoxy-2-propanol 2428.36
    1-methoxy-2-propyl acetate 1842.91
    2-(2-methoxypropoxy) propanol 754.2
    mesitylene 406.89
    ε-caprolactone 2959.29
    p-cymene 242.09
    epichlorohydrin 4082.96
    1,1,1-trichloroethane 2143.08
    2-aminoethanol 2003.99
    morpholine-4-carbaldehyde 2921.66
    sulfolane 3253.93
    2,2,4-trimethylpentane 151.39
    2-methyltetrahydrofuran 5217.78
    n-hexyl acetate 1293.58
    isooctane 150.68
    2-(2-butoxyethoxy)ethanol 1385.19
    sec-butyl acetate 1335.51
    tert-butyl acetate 2338.33
    decalin 182.35
    glycerin 798.53
    diglyme 2344.08
    acrylic acid 907.76
    isopropyl myristate 355.88
    n-butyric acid 3182.99
    acetyl acetate 883.98
    di(2-ethylhexyl) phthalate 294.72
    ethyl propionate 1417.31
    nitromethane 2479.98
    1,2-diethoxyethane 2690.55
    benzonitrile 1019.83
    trioctyl phosphate 251.45
    1-bromopropane 2433.92
    gamma-valerolactone 4358.31
    n-decanol 359.94
    triethyl phosphate 274.31
    4-methyl-2-pentanol 1369.87
    propionitrile 3049.95
    vinylene carbonate 1066.51
    1,1,2-trichlorotrifluoroethane 1703.62
    DMS 632.53
    cumene 335.6
    2-octanol 612.75
    2-hexanone 2369.77
    octyl acetate 468.15
    limonene 480.77
    1,2-dimethoxyethane 4422.41
    ethyl orthosilicate 330.94
    tributyl phosphate 320.15
    diacetone alcohol 2154.82
    N,N-dimethylaniline 638.14
    acrylonitrile 2342.89
    aniline 1432.21
    1,3-propanediol 2858.85
    bromobenzene 1093.96
    dibromomethane 2225.63
    1,1,2,2-tetrachloroethane 3172.78
    2-methyl-cyclohexyl acetate 659.79
    tetrabutyl urea 414.91
    diisobutyl methanol 556.57
    2-phenylethanol 983.48
    styrene 668.41
    dioctyl adipate 410.99
    dimethyl sulfate 627.52
    ethyl butyrate 1164.03
    methyl lactate 634.84
    butyl lactate 745.44
    diethyl carbonate 498.24
    propanediol butyl ether 1093.35
    triethyl orthoformate 641.55
    p-tert-butyltoluene 258.56
    methyl 4-tert-butylbenzoate 583.96
    morpholine 7914.4
    tert-butylamine 4858.0
    n-dodecanol 251.95
    dimethoxymethane 3359.72
    ethylene carbonate 1083.35
    cyrene 599.11
    2-ethoxyethyl acetate 1379.42
    2-ethylhexyl acetate 1556.92
    1,2,4-trichlorobenzene 889.28
    4-methylpyridine 2908.12
    dibutyl ether 952.44
    2,6-dimethyl-4-heptanol 556.57
    DEF 3976.46
    dimethyl isosorbide 1267.42
    tetrachloroethylene 2016.25
    eugenol 606.63
    triacetin 573.07
    span 80 716.86
    1,4-butanediol 942.93
    1,1-dichloroethane 3318.15
    2-methyl-1-pentanol 2450.87
    methyl formate 1277.99
    2-methyl-1-butanol 3653.73
    n-decane 61.34
    butyronitrile 3379.21
    3,7-dimethyl-1-octanol 676.76
    1-chlorooctane 378.46
    1-chlorotetradecane 115.08
    n-nonane 61.05
    undecane 42.06
    tert-butylcyclohexane 200.43
    cyclooctane 95.03
    cyclopentanol 2847.53
    tetrahydropyran 6436.17
    tert-amyl methyl ether 3279.05
    2,5,8-trioxanonane 1221.11
    1-hexene 2135.37
    2-isopropoxyethanol 1823.43
    2,2,2-trifluoroethanol 328.16
    methyl butyrate 2111.31

    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