Methyl1-ethynylcyclohexane-1-carboxylate

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  • Identifiers

    CAS number
    83188-26-5

    Molecular formula
    C10H14O2

    SMILES
    COC(=O)C1(CCCCC1)C#C

  • Odor profile

    Fragrance
    Herbal 48.86%
    Woody 42.69%
    Green 38.87%
    Floral 37.37%
    Mint 33.27%
    Fruity 31.12%
    Dry 29.14%
    Natural 28.33%
    Fresh 27.77%
    Spicy 26.2%

     

    Flavor
    Bitter 46.47%
    Fruity 42.15%
    Orange flower 20.05%
    Odorless 19.55%
    Cedarleaf 19.53%
    Ripe apricot 19.53%
    Orange blossom 19.24%
    Petitgrain 19.2%
    Taco 19.2%
    Broom 19.14%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.95 (weak acid)

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    207°C

    Flash point

    • 95.69 ˚C est.

  • Synonyms

    • methyl1-ethynylcyclohexane-1-carboxylate
    • 83188-26-5
    • methyl 1-ethynylcyclohexane-1-carboxylate
    • EN300-33268073

  • Applications

    Methyl1-ethynylcyclohexane-1-carboxylate (CAS 83188-26-5) is primarily used as an intermediate in organic synthesis, serving as a building block for intermediate compounds in pharmaceutical and agricultural chemical development. The terminal alkyne functionality enables cross-coupling reactions (such as Sonogashira coupling) to access diverse cyclohexyl derivatives bearing aryl or alkynyl substituents, supporting medicinal chemistry programs and materials research. It can also function as a monomer or functional component in specialty polymers, coatings, and adhesives. Additionally, this ester may be explored as a precursor for advanced materials, including organic electronics and photonic materials, where alkyne chemistry provides useful handles for polymerization and functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 326.16
    methanol 516.99
    isopropanol 232.45
    water 5.63
    ethyl acetate 420.29
    n-propanol 270.24
    acetone 620.44
    n-butanol 230.07
    acetonitrile 620.25
    DMF 1008.13
    toluene 238.12
    isobutanol 201.93
    1,4-dioxane 750.22
    methyl acetate 525.92
    THF 708.79
    2-butanone 487.15
    n-pentanol 183.94
    sec-butanol 215.08
    n-hexane 29.43
    ethylene glycol 203.27
    NMP 810.86
    cyclohexane 74.97
    DMSO 675.01
    n-butyl acetate 300.62
    n-octanol 195.18
    chloroform 2205.18
    n-propyl acetate 321.76
    acetic acid 465.25
    dichloromethane 1991.71
    cyclohexanone 848.92
    propylene glycol 147.13
    isopropyl acetate 249.42
    DMAc 549.7
    2-ethoxyethanol 333.08
    isopentanol 185.75
    n-heptane 32.71
    ethyl formate 545.42
    1,2-dichloroethane 1070.54
    n-hexanol 196.66
    2-methoxyethanol 556.93
    isobutyl acetate 183.45
    tetrachloromethane 358.54
    n-pentyl acetate 279.11
    transcutol 581.48
    n-heptanol 164.49
    ethylbenzene 152.89
    MIBK 227.1
    2-propoxyethanol 324.79
    tert-butanol 237.51
    MTBE 182.99
    2-butoxyethanol 273.8
    propionic acid 422.12
    o-xylene 189.08
    formic acid 303.89
    diethyl ether 236.28
    m-xylene 184.55
    p-xylene 204.65
    chlorobenzene 556.34
    dimethyl carbonate 256.37
    n-octane 25.54
    formamide 508.7
    cyclopentanone 952.94
    2-pentanone 373.97
    anisole 300.37
    cyclopentyl methyl ether 295.64
    gamma-butyrolactone 1222.46
    1-methoxy-2-propanol 361.62
    pyridine 802.65
    3-pentanone 315.94
    furfural 956.76
    n-dodecane 23.81
    diethylene glycol 326.25
    diisopropyl ether 89.28
    tert-amyl alcohol 204.04
    acetylacetone 505.05
    n-hexadecane 27.52
    acetophenone 326.98
    methyl propionate 385.72
    isopentyl acetate 235.49
    trichloroethylene 2082.34
    n-nonanol 159.08
    cyclohexanol 266.2
    benzyl alcohol 266.33
    2-ethylhexanol 141.59
    isooctanol 133.46
    dipropyl ether 135.39
    1,2-dichlorobenzene 516.89
    ethyl lactate 198.14
    propylene carbonate 701.53
    n-methylformamide 752.72
    2-pentanol 150.93
    n-pentane 32.49
    1-propoxy-2-propanol 226.78
    1-methoxy-2-propyl acetate 252.91
    2-(2-methoxypropoxy) propanol 207.25
    mesitylene 137.42
    ε-caprolactone 659.63
    p-cymene 114.08
    epichlorohydrin 1051.94
    1,1,1-trichloroethane 908.24
    2-aminoethanol 243.23
    morpholine-4-carbaldehyde 715.66
    sulfolane 1114.65
    2,2,4-trimethylpentane 22.19
    2-methyltetrahydrofuran 462.6
    n-hexyl acetate 352.47
    isooctane 19.79
    2-(2-butoxyethoxy)ethanol 290.36
    sec-butyl acetate 185.53
    tert-butyl acetate 255.73
    decalin 42.58
    glycerin 246.67
    diglyme 598.77
    acrylic acid 442.38
    isopropyl myristate 126.16
    n-butyric acid 475.49
    acetyl acetate 338.28
    di(2-ethylhexyl) phthalate 129.52
    ethyl propionate 287.41
    nitromethane 1032.65
    1,2-diethoxyethane 240.83
    benzonitrile 499.16
    trioctyl phosphate 110.85
    1-bromopropane 427.19
    gamma-valerolactone 1034.96
    n-decanol 118.94
    triethyl phosphate 130.7
    4-methyl-2-pentanol 97.83
    propionitrile 497.97
    vinylene carbonate 748.08
    1,1,2-trichlorotrifluoroethane 740.64
    DMS 286.41
    cumene 113.47
    2-octanol 133.99
    2-hexanone 290.28
    octyl acetate 172.74
    limonene 145.39
    1,2-dimethoxyethane 525.89
    ethyl orthosilicate 118.39
    tributyl phosphate 117.61
    diacetone alcohol 279.32
    N,N-dimethylaniline 199.23
    acrylonitrile 774.46
    aniline 290.69
    1,3-propanediol 303.1
    bromobenzene 614.17
    dibromomethane 1211.61
    1,1,2,2-tetrachloroethane 1448.46
    2-methyl-cyclohexyl acetate 184.49
    tetrabutyl urea 163.71
    diisobutyl methanol 93.95
    2-phenylethanol 235.7
    styrene 203.78
    dioctyl adipate 174.06
    dimethyl sulfate 434.86
    ethyl butyrate 246.49
    methyl lactate 249.69
    butyl lactate 203.17
    diethyl carbonate 200.01
    propanediol butyl ether 254.27
    triethyl orthoformate 164.75
    p-tert-butyltoluene 106.51
    methyl 4-tert-butylbenzoate 294.84
    morpholine 645.68
    tert-butylamine 158.33
    n-dodecanol 90.62
    dimethoxymethane 492.36
    ethylene carbonate 617.1
    cyrene 253.77
    2-ethoxyethyl acetate 301.6
    2-ethylhexyl acetate 191.49
    1,2,4-trichlorobenzene 534.53
    4-methylpyridine 605.67
    dibutyl ether 155.9
    2,6-dimethyl-4-heptanol 93.95
    DEF 433.09
    dimethyl isosorbide 339.43
    tetrachloroethylene 1088.25
    eugenol 271.77
    triacetin 316.91
    span 80 196.33
    1,4-butanediol 158.51
    1,1-dichloroethane 894.73
    2-methyl-1-pentanol 156.51
    methyl formate 697.45
    2-methyl-1-butanol 180.35
    n-decane 37.73
    butyronitrile 466.25
    3,7-dimethyl-1-octanol 144.36
    1-chlorooctane 158.06
    1-chlorotetradecane 60.94
    n-nonane 37.99
    undecane 29.38
    tert-butylcyclohexane 35.85
    cyclooctane 27.93
    cyclopentanol 325.54
    tetrahydropyran 495.89
    tert-amyl methyl ether 155.69
    2,5,8-trioxanonane 367.49
    1-hexene 99.29
    2-isopropoxyethanol 222.57
    2,2,2-trifluoroethanol 264.65
    methyl butyrate 411.01

    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