Methyl dec-2-ynoate

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  • Identifiers

    CAS number
    67587-20-6

    Molecular formula
    C11H18O2

    SMILES
    CCCCCCCC#CC(=O)OC

  • Odor profile

    Fragrance
    Green 89.88%
    Floral 72.9%
    Waxy 69.48%
    Violet 61.06%
    Fatty 55.7%
    Fruity 52.22%
    Melon 51.46%
    Leafy 49.64%
    Cucumber 49.61%
    Fresh 44.55%

     

    Flavor
    Bland 29.24%
    Mild 23.9%
    Odorless 23.48%
    Herbal 21.39%
    Slightly waxy 20.35%
    Parsley 19.98%
    Faint 19.69%
    Oily 19.59%
    Bay oil 19.48%
    Cedarleaf 19.37%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    6.63 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    240°C

    Flash point

    • 102.07 ˚C est.

  • Synonyms

    • methyl dec-2-ynoate
    • 67587-20-6
    • DTXSID00314891
    • methyl 2-decynoate
    • NSC289573
    • DTXCID10266014
    • AKOS013859678
    • NSC-289573

  • Applications

    Methyl dec-2-ynoate (CAS 67587-20-6) is a methyl ester of dec-2-ynoic acid and is primarily used as an intermediate in organic synthesis. Its alkyne functionality makes it a building block for alkynyl-containing compounds, enabling subsequent coupling and functionalization. It is a precursor for alkynyl-containing monomers used in polymers and coatings, including UV-curable formulations. It also serves as a synthetic intermediate in pharmaceutical and agrichemical research for route development of active ingredients. In fragrance chemistry, it may be evaluated as a precursor to odor-active alkynyl compounds, providing a route to novel fragrance ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13465.47
    methanol 16775.36
    isopropanol 8828.39
    water 0.16
    ethyl acetate 12405.96
    n-propanol 8890.54
    acetone 22388.42
    n-butanol 6474.64
    acetonitrile 11765.61
    DMF 16660.76
    toluene 2035.51
    isobutanol 5316.48
    1,4-dioxane 8204.87
    methyl acetate 8154.52
    THF 11677.88
    2-butanone 11971.83
    n-pentanol 3793.5
    sec-butanol 5969.1
    n-hexane 491.1
    ethylene glycol 1345.72
    NMP 7002.68
    cyclohexane 797.06
    DMSO 21775.57
    n-butyl acetate 4461.75
    n-octanol 718.99
    chloroform 9655.24
    n-propyl acetate 4969.45
    acetic acid 6536.35
    dichloromethane 12862.68
    cyclohexanone 12336.51
    propylene glycol 2148.07
    isopropyl acetate 5001.85
    DMAc 5556.25
    2-ethoxyethanol 5322.61
    isopentanol 4248.84
    n-heptane 141.5
    ethyl formate 4879.96
    1,2-dichloroethane 11344.24
    n-hexanol 2727.66
    2-methoxyethanol 11787.59
    isobutyl acetate 1978.36
    tetrachloromethane 1209.48
    n-pentyl acetate 1959.72
    transcutol 11118.75
    n-heptanol 735.84
    ethylbenzene 812.22
    MIBK 3448.69
    2-propoxyethanol 4131.59
    tert-butanol 7131.86
    MTBE 5709.63
    2-butoxyethanol 1760.53
    propionic acid 5321.41
    o-xylene 828.22
    formic acid 2008.91
    diethyl ether 8980.65
    m-xylene 1179.76
    p-xylene 925.05
    chlorobenzene 2704.77
    dimethyl carbonate 1686.38
    n-octane 58.58
    formamide 5468.94
    cyclopentanone 12387.15
    2-pentanone 10881.72
    anisole 1917.17
    cyclopentyl methyl ether 6178.41
    gamma-butyrolactone 11153.82
    1-methoxy-2-propanol 7578.88
    pyridine 7697.7
    3-pentanone 5758.6
    furfural 6037.25
    n-dodecane 38.57
    diethylene glycol 2768.25
    diisopropyl ether 1425.32
    tert-amyl alcohol 4770.16
    acetylacetone 8061.84
    n-hexadecane 47.28
    acetophenone 1797.15
    methyl propionate 7482.89
    isopentyl acetate 2893.19
    trichloroethylene 15991.38
    n-nonanol 574.64
    cyclohexanol 4745.34
    benzyl alcohol 1672.6
    2-ethylhexanol 1109.0
    isooctanol 590.63
    dipropyl ether 1743.25
    1,2-dichlorobenzene 2134.97
    ethyl lactate 1144.0
    propylene carbonate 4092.0
    n-methylformamide 10988.93
    2-pentanol 4124.0
    n-pentane 408.37
    1-propoxy-2-propanol 2838.34
    1-methoxy-2-propyl acetate 3208.02
    2-(2-methoxypropoxy) propanol 1194.25
    mesitylene 633.74
    ε-caprolactone 6907.07
    p-cymene 341.98
    epichlorohydrin 12068.97
    1,1,1-trichloroethane 6704.74
    2-aminoethanol 3816.0
    morpholine-4-carbaldehyde 5792.71
    sulfolane 10102.09
    2,2,4-trimethylpentane 124.2
    2-methyltetrahydrofuran 9466.7
    n-hexyl acetate 2296.88
    isooctane 119.01
    2-(2-butoxyethoxy)ethanol 2166.12
    sec-butyl acetate 2521.12
    tert-butyl acetate 4105.28
    decalin 213.29
    glycerin 2031.7
    diglyme 4569.73
    acrylic acid 3565.28
    isopropyl myristate 565.49
    n-butyric acid 8184.52
    acetyl acetate 3621.86
    di(2-ethylhexyl) phthalate 442.5
    ethyl propionate 3690.92
    nitromethane 17011.95
    1,2-diethoxyethane 3672.45
    benzonitrile 2505.86
    trioctyl phosphate 357.83
    1-bromopropane 5950.32
    gamma-valerolactone 11528.71
    n-decanol 386.92
    triethyl phosphate 525.47
    4-methyl-2-pentanol 1359.85
    propionitrile 6815.62
    vinylene carbonate 3545.16
    1,1,2-trichlorotrifluoroethane 6601.44
    DMS 1673.05
    cumene 427.11
    2-octanol 566.53
    2-hexanone 4489.14
    octyl acetate 757.24
    limonene 646.56
    1,2-dimethoxyethane 7240.62
    ethyl orthosilicate 529.51
    tributyl phosphate 540.04
    diacetone alcohol 4250.48
    N,N-dimethylaniline 922.07
    acrylonitrile 7926.34
    aniline 2766.86
    1,3-propanediol 5132.41
    bromobenzene 2977.02
    dibromomethane 8299.74
    1,1,2,2-tetrachloroethane 11292.42
    2-methyl-cyclohexyl acetate 1032.52
    tetrabutyl urea 697.22
    diisobutyl methanol 570.69
    2-phenylethanol 1288.94
    styrene 1259.91
    dioctyl adipate 848.12
    dimethyl sulfate 2553.3
    ethyl butyrate 2216.02
    methyl lactate 1994.43
    butyl lactate 1395.74
    diethyl carbonate 1115.38
    propanediol butyl ether 1865.67
    triethyl orthoformate 1049.28
    p-tert-butyltoluene 336.54
    methyl 4-tert-butylbenzoate 972.98
    morpholine 13810.11
    tert-butylamine 3647.26
    n-dodecanol 274.17
    dimethoxymethane 7226.17
    ethylene carbonate 3145.64
    cyrene 1072.38
    2-ethoxyethyl acetate 2903.64
    2-ethylhexyl acetate 1971.32
    1,2,4-trichlorobenzene 2347.82
    4-methylpyridine 6793.64
    dibutyl ether 1358.94
    2,6-dimethyl-4-heptanol 570.69
    DEF 9064.19
    dimethyl isosorbide 1994.47
    tetrachloroethylene 6591.8
    eugenol 1103.04
    triacetin 1689.98
    span 80 1208.07
    1,4-butanediol 1585.44
    1,1-dichloroethane 10090.54
    2-methyl-1-pentanol 2482.54
    methyl formate 5444.4
    2-methyl-1-butanol 4089.82
    n-decane 74.87
    butyronitrile 7216.73
    3,7-dimethyl-1-octanol 735.02
    1-chlorooctane 515.96
    1-chlorotetradecane 157.38
    n-nonane 79.79
    undecane 51.37
    tert-butylcyclohexane 186.91
    cyclooctane 162.62
    cyclopentanol 4828.93
    tetrahydropyran 11960.09
    tert-amyl methyl ether 3118.0
    2,5,8-trioxanonane 2232.22
    1-hexene 2422.6
    2-isopropoxyethanol 2754.13
    2,2,2-trifluoroethanol 1371.1
    methyl butyrate 5497.43

    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