Ethyl hex-2-ynoate

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  • Identifiers

    CAS number
    16205-90-6

    Molecular formula
    C8H12O2

    SMILES
    CCCC#CC(=O)OCC

  • Odor profile

    Fragrance
    Green 71.35%
    Fruity 57.89%
    Floral 41.44%
    Violet 37.14%
    Sweet 36.82%
    Apple 36.46%
    Leafy 35.62%
    Herbal 32.67%
    Vegetable 31.89%
    Tropical 30.97%

     

    Flavor
    Fruity 57.7%
    Bitter 25.12%
    Berry 21.21%
    Grape 20.74%
    Mild 19.78%
    Odorless 19.48%
    Parsley 19.41%
    Ethyl benzoate 19.16%
    Pulpy 19.14%
    Marshmallow 19.13%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.32 (neutral)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    178°C

    Flash point

    • 63.91 ˚C est.

  • Synonyms

    • Ethyl hex-2-ynoate
    • 16205-90-6
    • ethyl 2-hexynoate
    • 2-Hexynoic acid, ethyl ester
    • EINECS 240-335-1
    • AI3-35773
    • DTXSID80167302
    • NSC 190966
    • hex-2-ynoic acid ethyl ester
    • MFCD00015257
    • 2-Hexynoicacid,ethyl ester
    • SCHEMBL824893
    • DTXCID8089793
    • NSC190966
    • AKOS022186473
    • NSC-190966
    • AS-77046
    • DB-254681
    • CS-0296867
    • NS00025291
    • EN300-786974
    • 240-335-1

  • Applications

    Ethyl hex-2-ynoate (CAS 16205-90-6) is a versatile alkyne-containing ester that primarily serves as an organic-synthesis intermediate. It is commonly used as a building block for pharmaceutical and agrochemical intermediates, and as a precursor for heterocyclic compounds via enyne cycloaddition and other click-type transformations. In materials science, it can function as a functional monomer or crosslinking component in polymer and coating formulations that incorporate alkyne functionality. It is often evaluated for use in azide-alkyne click chemistry to generate bioconjugates and advanced functional materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6000.3
    methanol 7396.96
    isopropanol 3933.61
    water 5.62
    ethyl acetate 4195.01
    n-propanol 3830.25
    acetone 9115.13
    n-butanol 3685.72
    acetonitrile 5267.37
    DMF 16795.71
    toluene 1474.42
    isobutanol 2586.11
    1,4-dioxane 4839.04
    methyl acetate 3759.33
    THF 7013.45
    2-butanone 4198.14
    n-pentanol 2013.31
    sec-butanol 2774.71
    n-hexane 482.09
    ethylene glycol 1760.92
    NMP 8434.66
    cyclohexane 1067.64
    DMSO 11886.86
    n-butyl acetate 2753.4
    n-octanol 1035.53
    chloroform 8881.78
    n-propyl acetate 1860.25
    acetic acid 8928.66
    dichloromethane 9646.41
    cyclohexanone 6891.11
    propylene glycol 1861.31
    isopropyl acetate 2151.6
    DMAc 6192.7
    2-ethoxyethanol 2260.89
    isopentanol 2261.5
    n-heptane 273.39
    ethyl formate 3081.93
    1,2-dichloroethane 6990.7
    n-hexanol 2006.04
    2-methoxyethanol 6186.05
    isobutyl acetate 911.81
    tetrachloromethane 1092.61
    n-pentyl acetate 1413.35
    transcutol 5755.32
    n-heptanol 746.82
    ethylbenzene 688.46
    MIBK 1736.1
    2-propoxyethanol 2817.11
    tert-butanol 3490.11
    MTBE 2186.05
    2-butoxyethanol 1287.84
    propionic acid 3909.58
    o-xylene 723.91
    formic acid 2807.84
    diethyl ether 2764.4
    m-xylene 899.55
    p-xylene 878.63
    chlorobenzene 2784.34
    dimethyl carbonate 1828.16
    n-octane 128.8
    formamide 4209.68
    cyclopentanone 7277.23
    2-pentanone 4145.28
    anisole 1645.64
    cyclopentyl methyl ether 3143.49
    gamma-butyrolactone 7792.41
    1-methoxy-2-propanol 4373.16
    pyridine 6091.6
    3-pentanone 2552.4
    furfural 6600.88
    n-dodecane 105.15
    diethylene glycol 2415.83
    diisopropyl ether 710.99
    tert-amyl alcohol 2367.44
    acetylacetone 4721.08
    n-hexadecane 123.35
    acetophenone 1625.65
    methyl propionate 3537.15
    isopentyl acetate 1884.95
    trichloroethylene 12776.53
    n-nonanol 818.06
    cyclohexanol 3245.38
    benzyl alcohol 1437.07
    2-ethylhexanol 1009.32
    isooctanol 562.94
    dipropyl ether 1220.73
    1,2-dichlorobenzene 2345.0
    ethyl lactate 961.71
    propylene carbonate 4138.92
    n-methylformamide 6838.83
    2-pentanol 2186.66
    n-pentane 517.22
    1-propoxy-2-propanol 2012.21
    1-methoxy-2-propyl acetate 2015.56
    2-(2-methoxypropoxy) propanol 1150.13
    mesitylene 581.93
    ε-caprolactone 4589.48
    p-cymene 413.73
    epichlorohydrin 7893.05
    1,1,1-trichloroethane 4846.84
    2-aminoethanol 2506.8
    morpholine-4-carbaldehyde 5749.24
    sulfolane 8788.3
    2,2,4-trimethylpentane 156.7
    2-methyltetrahydrofuran 4474.78
    n-hexyl acetate 2161.72
    isooctane 151.47
    2-(2-butoxyethoxy)ethanol 1861.59
    sec-butyl acetate 1030.28
    tert-butyl acetate 2074.86
    decalin 286.68
    glycerin 2172.75
    diglyme 3350.36
    acrylic acid 4100.06
    isopropyl myristate 687.59
    n-butyric acid 5767.86
    acetyl acetate 2724.18
    di(2-ethylhexyl) phthalate 572.47
    ethyl propionate 1665.39
    nitromethane 12261.09
    1,2-diethoxyethane 1986.55
    benzonitrile 2372.32
    trioctyl phosphate 512.35
    1-bromopropane 3372.65
    gamma-valerolactone 8325.22
    n-decanol 578.41
    triethyl phosphate 589.45
    4-methyl-2-pentanol 909.16
    propionitrile 3423.72
    vinylene carbonate 4375.46
    1,1,2-trichlorotrifluoroethane 5226.11
    DMS 1750.01
    cumene 424.17
    2-octanol 648.79
    2-hexanone 1855.84
    octyl acetate 931.73
    limonene 773.75
    1,2-dimethoxyethane 4168.06
    ethyl orthosilicate 539.77
    tributyl phosphate 690.52
    diacetone alcohol 2323.42
    N,N-dimethylaniline 1051.6
    acrylonitrile 5112.04
    aniline 2062.89
    1,3-propanediol 3548.33
    bromobenzene 2965.52
    dibromomethane 5823.81
    1,1,2,2-tetrachloroethane 8498.16
    2-methyl-cyclohexyl acetate 910.74
    tetrabutyl urea 958.15
    diisobutyl methanol 559.83
    2-phenylethanol 1283.23
    styrene 1124.6
    dioctyl adipate 961.9
    dimethyl sulfate 2771.3
    ethyl butyrate 1494.9
    methyl lactate 1893.42
    butyl lactate 1187.57
    diethyl carbonate 1005.61
    propanediol butyl ether 1675.68
    triethyl orthoformate 881.33
    p-tert-butyltoluene 421.75
    methyl 4-tert-butylbenzoate 1201.58
    morpholine 6437.8
    tert-butylamine 2054.62
    n-dodecanol 433.25
    dimethoxymethane 5328.14
    ethylene carbonate 3320.01
    cyrene 1101.76
    2-ethoxyethyl acetate 1698.51
    2-ethylhexyl acetate 1367.66
    1,2,4-trichlorobenzene 2458.01
    4-methylpyridine 5108.61
    dibutyl ether 1260.34
    2,6-dimethyl-4-heptanol 559.83
    DEF 5527.16
    dimethyl isosorbide 1785.75
    tetrachloroethylene 5448.48
    eugenol 1293.06
    triacetin 1647.99
    span 80 1341.97
    1,4-butanediol 1234.74
    1,1-dichloroethane 6062.84
    2-methyl-1-pentanol 1423.16
    methyl formate 4845.93
    2-methyl-1-butanol 2165.21
    n-decane 181.91
    butyronitrile 4150.15
    3,7-dimethyl-1-octanol 871.31
    1-chlorooctane 742.41
    1-chlorotetradecane 272.09
    n-nonane 197.08
    undecane 132.88
    tert-butylcyclohexane 232.72
    cyclooctane 254.02
    cyclopentanol 3509.96
    tetrahydropyran 5401.68
    tert-amyl methyl ether 1542.02
    2,5,8-trioxanonane 2160.57
    1-hexene 1493.65
    2-isopropoxyethanol 1335.21
    2,2,2-trifluoroethanol 1878.34
    methyl butyrate 2681.32

    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