2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    21016-46-6

    Molecular formula
    C9H16O2

    SMILES
    CCOC(=O)/C(=C/C(C)C)/C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 92.27%
    Apple 63.12%
    Green 56.45%
    Sweet 55.52%
    Floral 52.94%
    Herbal 47.87%
    Chamomile 42.62%
    Tropical 39.07%
    Berry 37.52%
    Fresh 37.51%

     

    Flavor
    Fruity 67.55%
    Sweet 45.64%
    Berry 39.59%
    Tropical 38.0%
    Floral 37.28%
    Herbal 35.73%
    Woody 35.36%
    Green 34.71%
    Spicy 28.06%
    Bergamot 25.67%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.59 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    180°C

    Flash point

    • 58.67 ˚C est.

  • Synonyms

    • 2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-
    • 21016-46-6
    • ethyl (E)-2,4-dimethylpent-2-enoate
    • ethyl (2E)-2,4-dimethyl-2-pentenoate
    • DTXSID0074392
    • ethyl 2,4-dimethyl-2-pentenoate
    • SCHEMBL5076118
    • DTXCID6036411
    • ethyl-2,4-dimethyl-2-pentenoate
    • NS00021845
    • (E)-2,4-dimethyl-pent-2-enoic acid ethyl ester
    • 606-686-3

  • Applications

    2-Pentenoic acid, 2,4-dimethyl-, ethyl ester, (2E)-, CAS 21016-46-6 is used as an intermediate in the synthesis of specialty esters and fragrance-related compounds; it may act as a monomer or comonomer in polymer and resin systems for coatings and inks; it serves as a precursor for fragrance and flavor compounds in perfumery and flavor applications; and it can participate in adhesive formulations as a functional monomer in polymer networks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2569.47
    methanol 2833.06
    isopropanol 2599.46
    water 2.79
    ethyl acetate 1017.97
    n-propanol 2121.61
    acetone 1526.31
    n-butanol 2398.43
    acetonitrile 1494.1
    DMF 1791.65
    toluene 946.05
    isobutanol 1918.1
    1,4-dioxane 2279.23
    methyl acetate 948.33
    THF 2421.54
    2-butanone 1304.31
    n-pentanol 1759.7
    sec-butanol 2367.39
    n-hexane 793.72
    ethylene glycol 371.18
    NMP 1381.79
    cyclohexane 894.91
    DMSO 1016.51
    n-butyl acetate 1342.03
    n-octanol 974.58
    chloroform 4345.75
    n-propyl acetate 710.3
    acetic acid 1608.73
    dichloromethane 3071.18
    cyclohexanone 1986.05
    propylene glycol 565.87
    isopropyl acetate 712.94
    DMAc 1293.89
    2-ethoxyethanol 1229.82
    isopentanol 2045.61
    n-heptane 362.51
    ethyl formate 888.06
    1,2-dichloroethane 1806.94
    n-hexanol 2258.6
    2-methoxyethanol 1897.3
    isobutyl acetate 520.28
    tetrachloromethane 924.37
    n-pentyl acetate 842.4
    transcutol 1957.94
    n-heptanol 912.3
    ethylbenzene 644.45
    MIBK 802.5
    2-propoxyethanol 1802.06
    tert-butanol 2602.81
    MTBE 2072.96
    2-butoxyethanol 978.36
    propionic acid 1011.31
    o-xylene 606.02
    formic acid 469.84
    diethyl ether 1775.62
    m-xylene 673.91
    p-xylene 800.77
    chlorobenzene 1133.61
    dimethyl carbonate 313.65
    n-octane 166.78
    formamide 462.72
    cyclopentanone 1548.35
    2-pentanone 1208.93
    anisole 853.05
    cyclopentyl methyl ether 1396.31
    gamma-butyrolactone 1486.0
    1-methoxy-2-propanol 1316.01
    pyridine 1675.7
    3-pentanone 809.85
    furfural 1392.9
    n-dodecane 119.83
    diethylene glycol 954.37
    diisopropyl ether 547.69
    tert-amyl alcohol 2288.57
    acetylacetone 824.29
    n-hexadecane 133.73
    acetophenone 702.9
    methyl propionate 699.58
    isopentyl acetate 1183.76
    trichloroethylene 3240.46
    n-nonanol 760.04
    cyclohexanol 2056.7
    benzyl alcohol 796.4
    2-ethylhexanol 1107.42
    isooctanol 677.69
    dipropyl ether 892.09
    1,2-dichlorobenzene 922.22
    ethyl lactate 345.03
    propylene carbonate 1002.55
    n-methylformamide 962.64
    2-pentanol 1758.6
    n-pentane 641.69
    1-propoxy-2-propanol 1223.7
    1-methoxy-2-propyl acetate 785.77
    2-(2-methoxypropoxy) propanol 656.32
    mesitylene 450.61
    ε-caprolactone 1511.37
    p-cymene 405.04
    epichlorohydrin 1904.91
    1,1,1-trichloroethane 2079.33
    2-aminoethanol 835.05
    morpholine-4-carbaldehyde 1400.46
    sulfolane 1446.02
    2,2,4-trimethylpentane 281.91
    2-methyltetrahydrofuran 2282.38
    n-hexyl acetate 1252.15
    isooctane 218.6
    2-(2-butoxyethoxy)ethanol 895.79
    sec-butyl acetate 533.85
    tert-butyl acetate 798.66
    decalin 324.54
    glycerin 588.7
    diglyme 1425.18
    acrylic acid 799.0
    isopropyl myristate 393.75
    n-butyric acid 1663.01
    acetyl acetate 560.37
    di(2-ethylhexyl) phthalate 372.5
    ethyl propionate 592.82
    nitromethane 1387.23
    1,2-diethoxyethane 1047.73
    benzonitrile 1136.52
    trioctyl phosphate 309.06
    1-bromopropane 1729.14
    gamma-valerolactone 1811.97
    n-decanol 512.49
    triethyl phosphate 319.06
    4-methyl-2-pentanol 863.33
    propionitrile 1457.79
    vinylene carbonate 974.25
    1,1,2-trichlorotrifluoroethane 1244.39
    DMS 513.8
    cumene 429.46
    2-octanol 742.51
    2-hexanone 997.29
    octyl acetate 546.23
    limonene 645.49
    1,2-dimethoxyethane 1902.9
    ethyl orthosilicate 338.97
    tributyl phosphate 344.6
    diacetone alcohol 840.34
    N,N-dimethylaniline 620.87
    acrylonitrile 1271.46
    aniline 967.19
    1,3-propanediol 1325.49
    bromobenzene 1226.08
    dibromomethane 2425.93
    1,1,2,2-tetrachloroethane 2781.0
    2-methyl-cyclohexyl acetate 601.94
    tetrabutyl urea 418.67
    diisobutyl methanol 530.24
    2-phenylethanol 906.43
    styrene 757.5
    dioctyl adipate 490.25
    dimethyl sulfate 405.12
    ethyl butyrate 677.11
    methyl lactate 377.65
    butyl lactate 536.46
    diethyl carbonate 450.7
    propanediol butyl ether 818.46
    triethyl orthoformate 480.48
    p-tert-butyltoluene 404.6
    methyl 4-tert-butylbenzoate 602.58
    morpholine 2705.86
    tert-butylamine 1964.26
    n-dodecanol 378.54
    dimethoxymethane 1048.0
    ethylene carbonate 861.66
    cyrene 542.57
    2-ethoxyethyl acetate 756.05
    2-ethylhexyl acetate 921.68
    1,2,4-trichlorobenzene 998.64
    4-methylpyridine 1888.97
    dibutyl ether 856.12
    2,6-dimethyl-4-heptanol 530.24
    DEF 1307.36
    dimethyl isosorbide 918.74
    tetrachloroethylene 1904.58
    eugenol 628.92
    triacetin 594.31
    span 80 680.26
    1,4-butanediol 625.28
    1,1-dichloroethane 2330.13
    2-methyl-1-pentanol 1522.75
    methyl formate 695.42
    2-methyl-1-butanol 2014.61
    n-decane 211.81
    butyronitrile 2019.59
    3,7-dimethyl-1-octanol 787.36
    1-chlorooctane 668.23
    1-chlorotetradecane 241.97
    n-nonane 232.35
    undecane 153.35
    tert-butylcyclohexane 326.98
    cyclooctane 288.25
    cyclopentanol 1622.94
    tetrahydropyran 2832.33
    tert-amyl methyl ether 1436.93
    2,5,8-trioxanonane 897.2
    1-hexene 1549.28
    2-isopropoxyethanol 884.92
    2,2,2-trifluoroethanol 408.13
    methyl butyrate 929.87

    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