Methyl hept-2-ynoate

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  • Identifiers

    CAS number
    18937-78-5

    Molecular formula
    C8H12O2

    SMILES
    CCCCC#CC(=O)OC

  • Odor profile

    Fragrance
    Green 88.45%
    Fruity 65.56%
    Floral 62.75%
    Violet 52.93%
    Waxy 51.91%
    Leafy 51.39%
    Melon 43.75%
    Sweet 43.38%
    Fatty 43.14%
    Vegetable 41.91%

     

    Flavor
    Fruity 38.97%
    Bitter 21.02%
    Bland 19.65%
    Odorless 19.42%
    Parsley 19.29%
    Acrid 18.93%
    Cedarleaf 18.79%
    Genet 18.72%
    Carrot 18.62%
    Broom 18.62%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    6.48 (neutral)

    Molecular weight
    140.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    191°C

    Flash point

    • 68.27 ˚C est.

  • Synonyms

    • Methyl hept-2-ynoate
    • methyl 2-heptynoate
    • 18937-78-5
    • Methyl-2-heptynoate
    • 2-Heptynoic acid, methyl ester
    • Hept-2-ynoic acid methyl ester
    • EINECS 242-689-2
    • Heptinsauremethylester
    • METHYL2-HEPTYNOATE
    • SCHEMBL1088279
    • DTXSID10172348
    • MFCD00048854
    • NSC129339
    • AKOS006228390
    • NSC 129339
    • NSC-129339
    • CS-0297332
    • NS00026196
    • EN300-787186
    • InChI=1/C8H12O2/c1-3-4-5-6-7-8(9)10-2/h3-5H2,1-2H

  • Applications

    Methyl hept-2-ynoate (CAS 18937-78-5) is an alkynyl ester that is primarily used as an intermediate in organic synthesis. It is commonly employed as a building block for the preparation of complex alkynyl-containing compounds, including pharmaceutical and agrochemical intermediates. It can serve as a reactive monomer or crosslinking component in specialty polymers and as a starting point for coating and UV-curable resin formulations. It may also be used as a precursor in adhesive formulations where alkynyl functionality is desired for subsequent modification.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5737.03
    methanol 6733.72
    isopropanol 3384.47
    water 1.45
    ethyl acetate 5489.46
    n-propanol 3932.78
    acetone 10363.57
    n-butanol 3420.84
    acetonitrile 6402.92
    DMF 16797.75
    toluene 1366.11
    isobutanol 2487.19
    1,4-dioxane 4050.43
    methyl acetate 4853.93
    THF 5886.31
    2-butanone 6022.76
    n-pentanol 1800.88
    sec-butanol 2965.41
    n-hexane 222.99
    ethylene glycol 1390.03
    NMP 9088.05
    cyclohexane 355.98
    DMSO 16804.26
    n-butyl acetate 2547.06
    n-octanol 581.97
    chloroform 7495.69
    n-propyl acetate 2295.37
    acetic acid 6183.89
    dichloromethane 9666.43
    cyclohexanone 7237.53
    propylene glycol 1759.1
    isopropyl acetate 2216.01
    DMAc 5825.45
    2-ethoxyethanol 2617.16
    isopentanol 2230.16
    n-heptane 85.87
    ethyl formate 3589.99
    1,2-dichloroethane 7688.62
    n-hexanol 1539.69
    2-methoxyethanol 6654.33
    isobutyl acetate 990.98
    tetrachloromethane 910.2
    n-pentyl acetate 1155.24
    transcutol 7125.22
    n-heptanol 500.24
    ethylbenzene 617.71
    MIBK 1810.94
    2-propoxyethanol 2337.31
    tert-butanol 3208.95
    MTBE 2273.6
    2-butoxyethanol 1187.16
    propionic acid 4232.39
    o-xylene 767.58
    formic acid 2646.97
    diethyl ether 2791.94
    m-xylene 875.09
    p-xylene 745.89
    chlorobenzene 2577.2
    dimethyl carbonate 1816.84
    n-octane 37.91
    formamide 5666.12
    cyclopentanone 8457.96
    2-pentanone 4931.17
    anisole 1688.25
    cyclopentyl methyl ether 2990.64
    gamma-butyrolactone 8914.48
    1-methoxy-2-propanol 4277.7
    pyridine 5489.26
    3-pentanone 3147.48
    furfural 6508.0
    n-dodecane 29.71
    diethylene glycol 1980.76
    diisopropyl ether 580.48
    tert-amyl alcohol 2705.06
    acetylacetone 4789.33
    n-hexadecane 36.18
    acetophenone 1628.25
    methyl propionate 4543.68
    isopentyl acetate 1692.6
    trichloroethylene 14473.43
    n-nonanol 446.13
    cyclohexanol 2705.56
    benzyl alcohol 1407.06
    2-ethylhexanol 726.79
    isooctanol 392.47
    dipropyl ether 764.51
    1,2-dichlorobenzene 2212.4
    ethyl lactate 893.26
    propylene carbonate 3908.62
    n-methylformamide 9114.66
    2-pentanol 2056.28
    n-pentane 218.45
    1-propoxy-2-propanol 1699.69
    1-methoxy-2-propyl acetate 1970.34
    2-(2-methoxypropoxy) propanol 986.37
    mesitylene 491.5
    ε-caprolactone 4523.03
    p-cymene 289.12
    epichlorohydrin 9044.43
    1,1,1-trichloroethane 5196.71
    2-aminoethanol 2551.09
    morpholine-4-carbaldehyde 5769.12
    sulfolane 9881.42
    2,2,4-trimethylpentane 89.93
    2-methyltetrahydrofuran 4568.93
    n-hexyl acetate 1638.07
    isooctane 78.13
    2-(2-butoxyethoxy)ethanol 1754.99
    sec-butyl acetate 1166.92
    tert-butyl acetate 2197.63
    decalin 141.65
    glycerin 2018.35
    diglyme 3493.25
    acrylic acid 4055.13
    isopropyl myristate 390.59
    n-butyric acid 5404.46
    acetyl acetate 2546.22
    di(2-ethylhexyl) phthalate 388.57
    ethyl propionate 1907.77
    nitromethane 14399.25
    1,2-diethoxyethane 1774.95
    benzonitrile 2321.82
    trioctyl phosphate 305.66
    1-bromopropane 3111.78
    gamma-valerolactone 8567.72
    n-decanol 311.61
    triethyl phosphate 412.44
    4-methyl-2-pentanol 776.41
    propionitrile 3934.09
    vinylene carbonate 3745.7
    1,1,2-trichlorotrifluoroethane 6086.85
    DMS 1533.83
    cumene 350.12
    2-octanol 395.43
    2-hexanone 2186.68
    octyl acetate 564.53
    limonene 503.89
    1,2-dimethoxyethane 3836.42
    ethyl orthosilicate 380.99
    tributyl phosphate 453.45
    diacetone alcohol 2764.27
    N,N-dimethylaniline 885.85
    acrylonitrile 6179.17
    aniline 2172.93
    1,3-propanediol 3547.93
    bromobenzene 2674.52
    dibromomethane 5533.61
    1,1,2,2-tetrachloroethane 9779.13
    2-methyl-cyclohexyl acetate 755.87
    tetrabutyl urea 607.83
    diisobutyl methanol 399.6
    2-phenylethanol 1089.28
    styrene 918.02
    dioctyl adipate 667.3
    dimethyl sulfate 3144.25
    ethyl butyrate 1290.82
    methyl lactate 1947.41
    butyl lactate 1030.03
    diethyl carbonate 764.0
    propanediol butyl ether 1575.86
    triethyl orthoformate 647.97
    p-tert-butyltoluene 277.71
    methyl 4-tert-butylbenzoate 942.32
    morpholine 6393.9
    tert-butylamine 1762.27
    n-dodecanol 221.31
    dimethoxymethane 4516.07
    ethylene carbonate 2785.82
    cyrene 1023.61
    2-ethoxyethyl acetate 1760.31
    2-ethylhexyl acetate 1222.28
    1,2,4-trichlorobenzene 2505.62
    4-methylpyridine 5301.99
    dibutyl ether 713.4
    2,6-dimethyl-4-heptanol 399.6
    DEF 6343.24
    dimethyl isosorbide 1648.91
    tetrachloroethylene 5478.88
    eugenol 1059.45
    triacetin 1332.28
    span 80 1015.48
    1,4-butanediol 1095.03
    1,1-dichloroethane 6334.35
    2-methyl-1-pentanol 1393.53
    methyl formate 5567.97
    2-methyl-1-butanol 2284.91
    n-decane 53.64
    butyronitrile 3773.1
    3,7-dimethyl-1-octanol 561.72
    1-chlorooctane 376.4
    1-chlorotetradecane 120.51
    n-nonane 56.45
    undecane 38.74
    tert-butylcyclohexane 122.64
    cyclooctane 96.58
    cyclopentanol 2977.27
    tetrahydropyran 4520.14
    tert-amyl methyl ether 1595.3
    2,5,8-trioxanonane 1780.92
    1-hexene 960.44
    2-isopropoxyethanol 1449.86
    2,2,2-trifluoroethanol 1713.24
    methyl butyrate 2937.84

    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