Methyl 2-hexynoate

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  • Identifiers

    CAS number
    18937-79-6

    Molecular formula
    C7H10O2

    SMILES
    CCCC#CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 81.88%
    Fruity 74.4%
    Floral 51.56%
    Sweet 47.59%
    Leafy 40.37%
    Apple 37.7%
    Vegetable 37.51%
    Waxy 36.49%
    Melon 34.36%
    Violet 33.8%

     

    Flavor
    Fruity 49.93%
    Acrid 19.1%
    Parsley 18.7%
    Taco 18.69%
    Odorless 18.69%
    Pear skin 18.45%
    Orange flower 18.4%
    Pulpy 18.4%
    Matches 18.36%
    Ethyl benzoate 18.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.27 (neutral)

    Molecular weight
    126.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    171°C

    Flash point

    • 53.79 ˚C est.

  • Synonyms

    • Methyl 2-hexynoate
    • Methyl hex-2-ynoate
    • 18937-79-6
    • 2-Hexynoic acid, methyl ester
    • ZM8E2XC4ZL
    • NSC-289570
    • Methyl2-hexynoate
    • 2-Hexynoic acid methyl ester
    • Cedarleaf oil
    • hex-2-ynoic acid methyl ester
    • Methyl hexynoate
    • EINECS 242-690-8
    • UNII-ZM8E2XC4ZL
    • METHYL-2-HEXYNOATE
    • 2-Hexynoicacid,methyl ester
    • Methyl 2-hexynoate, 98%
    • SCHEMBL1088941
    • DTXSID70172349
    • MFCD00041642
    • NSC289570
    • AKOS009156474
    • NSC 289570
    • AS-59989
    • DA-26182
    • CS-0296866
    • NS00026197
    • EN300-787187
    • G77586

  • Applications

    Methyl 2-hexynoate is primarily used as a reactive building block in organic synthesis. It provides an alkyne-functionalized ester that is used to introduce alkyne moieties into molecules, enabling routes to propargyl derivatives for pharmaceutical and agrochemical intermediates. It also serves as a precursor for specialty polymers and resins, including functionalized monomers and crosslinkable components for coatings, inks, and adhesives. In addition, it is used in click-chemistry-based surface modification and polymerization strategies in electronics and related materials. The compound is typically handled as an intermediate in process chemistry, and its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2605.78
    methanol 3296.99
    isopropanol 1743.41
    water 3.89
    ethyl acetate 1698.97
    n-propanol 1764.39
    acetone 3459.01
    n-butanol 1600.19
    acetonitrile 2058.98
    DMF 7036.55
    toluene 550.99
    isobutanol 1213.15
    1,4-dioxane 2217.49
    methyl acetate 1731.59
    THF 2802.69
    2-butanone 1751.04
    n-pentanol 955.9
    sec-butanol 1336.8
    n-hexane 126.56
    ethylene glycol 975.35
    NMP 3619.32
    cyclohexane 277.91
    DMSO 4619.17
    n-butyl acetate 1162.56
    n-octanol 464.02
    chloroform 3832.07
    n-propyl acetate 874.29
    acetic acid 3798.26
    dichloromethane 4032.73
    cyclohexanone 2635.35
    propylene glycol 941.01
    isopropyl acetate 847.34
    DMAc 2638.92
    2-ethoxyethanol 1264.48
    isopentanol 1078.28
    n-heptane 91.25
    ethyl formate 1502.4
    1,2-dichloroethane 2773.55
    n-hexanol 905.53
    2-methoxyethanol 3004.54
    isobutyl acetate 460.01
    tetrachloromethane 503.79
    n-pentyl acetate 654.63
    transcutol 2619.61
    n-heptanol 399.25
    ethylbenzene 309.23
    MIBK 758.72
    2-propoxyethanol 1394.76
    tert-butanol 1759.19
    MTBE 1010.22
    2-butoxyethanol 759.05
    propionic acid 1925.29
    o-xylene 363.75
    formic acid 1549.31
    diethyl ether 1039.83
    m-xylene 421.04
    p-xylene 392.22
    chlorobenzene 1170.22
    dimethyl carbonate 828.86
    n-octane 45.24
    formamide 2184.9
    cyclopentanone 2959.18
    2-pentanone 1584.12
    anisole 788.85
    cyclopentyl methyl ether 1133.15
    gamma-butyrolactone 3575.12
    1-methoxy-2-propanol 1968.7
    pyridine 2406.3
    3-pentanone 984.84
    furfural 3248.07
    n-dodecane 42.1
    diethylene glycol 1281.01
    diisopropyl ether 287.9
    tert-amyl alcohol 1243.36
    acetylacetone 1789.36
    n-hexadecane 48.8
    acetophenone 798.28
    methyl propionate 1583.02
    isopentyl acetate 841.18
    trichloroethylene 5722.61
    n-nonanol 364.07
    cyclohexanol 1327.27
    benzyl alcohol 749.96
    2-ethylhexanol 489.58
    isooctanol 309.66
    dipropyl ether 453.23
    1,2-dichlorobenzene 1048.89
    ethyl lactate 498.7
    propylene carbonate 1968.47
    n-methylformamide 3305.05
    2-pentanol 1004.24
    n-pentane 153.49
    1-propoxy-2-propanol 967.94
    1-methoxy-2-propyl acetate 881.27
    2-(2-methoxypropoxy) propanol 596.66
    mesitylene 275.17
    ε-caprolactone 1920.0
    p-cymene 215.63
    epichlorohydrin 3528.62
    1,1,1-trichloroethane 2187.56
    2-aminoethanol 1360.81
    morpholine-4-carbaldehyde 2668.01
    sulfolane 3661.79
    2,2,4-trimethylpentane 71.29
    2-methyltetrahydrofuran 1864.43
    n-hexyl acetate 921.12
    isooctane 65.05
    2-(2-butoxyethoxy)ethanol 920.29
    sec-butyl acetate 501.44
    tert-butyl acetate 886.04
    decalin 104.94
    glycerin 1207.7
    diglyme 1777.64
    acrylic acid 2010.68
    isopropyl myristate 280.27
    n-butyric acid 2520.08
    acetyl acetate 1092.99
    di(2-ethylhexyl) phthalate 274.2
    ethyl propionate 742.49
    nitromethane 5496.0
    1,2-diethoxyethane 814.42
    benzonitrile 1147.88
    trioctyl phosphate 237.68
    1-bromopropane 1257.65
    gamma-valerolactone 3482.89
    n-decanol 261.36
    triethyl phosphate 279.32
    4-methyl-2-pentanol 458.35
    propionitrile 1508.58
    vinylene carbonate 2054.8
    1,1,2-trichlorotrifluoroethane 2674.92
    DMS 741.84
    cumene 208.23
    2-octanol 317.43
    2-hexanone 839.23
    octyl acetate 389.5
    limonene 348.77
    1,2-dimethoxyethane 1894.8
    ethyl orthosilicate 261.0
    tributyl phosphate 290.54
    diacetone alcohol 1140.97
    N,N-dimethylaniline 493.41
    acrylonitrile 2456.26
    aniline 892.58
    1,3-propanediol 1774.87
    bromobenzene 1202.11
    dibromomethane 2323.63
    1,1,2,2-tetrachloroethane 3746.97
    2-methyl-cyclohexyl acetate 432.09
    tetrabutyl urea 415.93
    diisobutyl methanol 281.31
    2-phenylethanol 633.38
    styrene 478.3
    dioctyl adipate 427.3
    dimethyl sulfate 1251.62
    ethyl butyrate 652.63
    methyl lactate 913.24
    butyl lactate 530.76
    diethyl carbonate 477.8
    propanediol butyl ether 851.52
    triethyl orthoformate 407.93
    p-tert-butyltoluene 217.48
    methyl 4-tert-butylbenzoate 623.56
    morpholine 2779.74
    tert-butylamine 989.7
    n-dodecanol 197.59
    dimethoxymethane 2134.23
    ethylene carbonate 1513.55
    cyrene 627.19
    2-ethoxyethyl acetate 805.29
    2-ethylhexyl acetate 615.95
    1,2,4-trichlorobenzene 1123.52
    4-methylpyridine 1973.72
    dibutyl ether 456.91
    2,6-dimethyl-4-heptanol 281.31
    DEF 2216.47
    dimethyl isosorbide 918.26
    tetrachloroethylene 2506.31
    eugenol 684.4
    triacetin 738.34
    span 80 624.6
    1,4-butanediol 679.52
    1,1-dichloroethane 2584.37
    2-methyl-1-pentanol 696.01
    methyl formate 2437.87
    2-methyl-1-butanol 1032.06
    n-decane 65.73
    butyronitrile 1706.77
    3,7-dimethyl-1-octanol 401.16
    1-chlorooctane 301.19
    1-chlorotetradecane 117.15
    n-nonane 67.17
    undecane 51.46
    tert-butylcyclohexane 96.76
    cyclooctane 75.27
    cyclopentanol 1598.57
    tetrahydropyran 2031.59
    tert-amyl methyl ether 717.38
    2,5,8-trioxanonane 1073.62
    1-hexene 476.65
    2-isopropoxyethanol 738.32
    2,2,2-trifluoroethanol 944.77
    methyl butyrate 1200.52

    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