1-Ethynylcyclohexene

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  • Identifiers

    CAS number
    931-49-7

    Molecular formula
    C8H10

    SMILES
    C#CC1=CCCCC1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Spicy 41.46%
    Citrus 41.23%
    Herbal 30.66%
    Green 28.69%
    Floral 27.75%
    Dry 23.83%
    Lemon 23.77%
    Ozone 23.09%
    Anisic 20.7%
    Geranium 20.62%

     

    Flavor
    Bitter 27.69%
    Nitrile 21.45%
    Shrimp 20.86%
    Alkaline 20.58%
    Animal 20.18%
    Terpentine 20.0%
    Basil 19.3%
    Penetrating 19.08%
    Citric 19.06%
    Taco 18.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.46 (weak base)

    Molecular weight
    106.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    145°C

    Flash point

    • 40.91 ˚C est.

  • Synonyms

    • 1-ethynylcyclohexene
    • 931-49-7
    • Cyclohexene, 1-ethynyl-
    • 1-ethynyl-1-cyclohexene
    • 7TJ42SRP2Z
    • DTXSID5073244
    • RefChem:432735
    • DTXCID9048855
    • 618-915-4
    • 1-ethynylcyclohex-1-ene
    • 1-ETHYNYL-CYCLOHEXENE
    • ethynylcyclohexene
    • (1-Cyclohexenyl)acetylene
    • MFCD00001568
    • UNII-7TJ42SRP2Z
    • cyclohexenylacetylene
    • Cyclohexene,1-ethynyl-
    • 1-Cyclohexene, 1-ethynyl-
    • 1-Ethynylcyclohexene, 99%
    • SCHEMBL313750
    • (1-CYCLOHEXENYL)ETHYNE
    • CHEMBL232741
    • SCHEMBL1109923
    • SCHEMBL3341155
    • SCHEMBL3341354
    • CYCLOHEX-1-ENYLACETYLENE
    • 1-CYCLOHEXEN-1-YLETHYNE
    • 1-CYCLOHEXEN-1-YLACETYLENE
    • AAA93149
    • SBB002648
    • AKOS015916120
    • LS-13420
    • ST056280
    • SY045891
    • CS-0186341
    • E1178
    • NS00039527
    • F14623
    • F507444
    • Q27268833
    • 1-Ethynyl-1-cyclohexene pound with stabilized BHT pound(c)
    • InChI=1/C8H10/c1-2-8-6-4-3-5-7-8/h1,6H,3-5,7H
    • 931-49-7

  • Applications

    1-Ethynylcyclohexene (CAS 931-49-7) is primarily used as an organic-synthesis intermediate and building block for pharmaceutical and agrochemical development, enabling construction of multifunctional compounds and linked systems. It also serves as a reactive monomer or linking component in polymer and advanced-materials chemistry, allowing post-polymerization modification and introduction of alkyne functionality. Owing to its terminal alkyne and cyclohexene ring, it is commonly utilized in click chemistry (CuAAC) to form triazole linkages and to graft functional groups onto surfaces or within materials, relevant to coatings, inks, and specialty polymers. Additionally, it is regarded as a precursor in industrial synthesis for generating multifunctional products and advanced materials where controlled functionality and rigidity are advantageous.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 674.96
    methanol 757.77
    isopropanol 539.4
    water 0.67
    ethyl acetate 1003.7
    n-propanol 675.48
    acetone 1302.88
    n-butanol 616.24
    acetonitrile 1112.43
    DMF 1581.93
    toluene 606.44
    isobutanol 475.35
    1,4-dioxane 1582.32
    methyl acetate 911.96
    THF 1553.34
    2-butanone 1053.05
    n-pentanol 437.26
    sec-butanol 497.67
    n-hexane 239.85
    ethylene glycol 170.36
    NMP 1169.16
    cyclohexane 316.44
    DMSO 1514.74
    n-butyl acetate 859.18
    n-octanol 275.99
    chloroform 2539.2
    n-propyl acetate 630.03
    acetic acid 676.42
    dichloromethane 2218.78
    cyclohexanone 1441.6
    propylene glycol 211.01
    isopropyl acetate 494.81
    DMAc 738.87
    2-ethoxyethanol 506.55
    isopentanol 443.1
    n-heptane 202.92
    ethyl formate 576.64
    1,2-dichloroethane 1305.25
    n-hexanol 621.65
    2-methoxyethanol 844.15
    isobutyl acetate 378.74
    tetrachloromethane 557.26
    n-pentyl acetate 407.85
    transcutol 1603.9
    n-heptanol 261.77
    ethylbenzene 241.46
    MIBK 461.48
    2-propoxyethanol 834.24
    tert-butanol 536.06
    MTBE 556.84
    2-butoxyethanol 405.59
    propionic acid 717.33
    o-xylene 249.59
    formic acid 182.7
    diethyl ether 987.48
    m-xylene 316.12
    p-xylene 281.73
    chlorobenzene 735.74
    dimethyl carbonate 356.21
    n-octane 73.46
    formamide 297.61
    cyclopentanone 1588.15
    2-pentanone 910.46
    anisole 470.21
    cyclopentyl methyl ether 842.98
    gamma-butyrolactone 1552.49
    1-methoxy-2-propanol 662.18
    pyridine 1367.36
    3-pentanone 717.53
    furfural 1222.9
    n-dodecane 50.69
    diethylene glycol 535.48
    diisopropyl ether 262.8
    tert-amyl alcohol 407.55
    acetylacetone 846.02
    n-hexadecane 57.73
    acetophenone 418.99
    methyl propionate 758.77
    isopentyl acetate 548.91
    trichloroethylene 1985.74
    n-nonanol 234.03
    cyclohexanol 552.47
    benzyl alcohol 342.86
    2-ethylhexanol 353.73
    isooctanol 215.03
    dipropyl ether 644.39
    1,2-dichlorobenzene 564.63
    ethyl lactate 248.44
    propylene carbonate 791.17
    n-methylformamide 789.68
    2-pentanol 427.87
    n-pentane 206.81
    1-propoxy-2-propanol 606.28
    1-methoxy-2-propyl acetate 559.39
    2-(2-methoxypropoxy) propanol 344.71
    mesitylene 199.57
    ε-caprolactone 1042.33
    p-cymene 164.06
    epichlorohydrin 1393.42
    1,1,1-trichloroethane 1254.35
    2-aminoethanol 323.54
    morpholine-4-carbaldehyde 1188.09
    sulfolane 1567.61
    2,2,4-trimethylpentane 68.47
    2-methyltetrahydrofuran 1163.18
    n-hexyl acetate 544.05
    isooctane 72.96
    2-(2-butoxyethoxy)ethanol 530.6
    sec-butyl acetate 356.68
    tert-butyl acetate 495.02
    decalin 106.77
    glycerin 304.19
    diglyme 1046.56
    acrylic acid 618.62
    isopropyl myristate 213.45
    n-butyric acid 868.18
    acetyl acetate 555.54
    di(2-ethylhexyl) phthalate 163.65
    ethyl propionate 501.3
    nitromethane 1335.11
    1,2-diethoxyethane 717.08
    benzonitrile 612.72
    trioctyl phosphate 143.03
    1-bromopropane 1039.73
    gamma-valerolactone 1525.49
    n-decanol 181.69
    triethyl phosphate 179.66
    4-methyl-2-pentanol 221.18
    propionitrile 937.12
    vinylene carbonate 791.14
    1,1,2-trichlorotrifluoroethane 871.97
    DMS 415.09
    cumene 154.88
    2-octanol 186.53
    2-hexanone 638.6
    octyl acetate 264.08
    limonene 254.95
    1,2-dimethoxyethane 961.8
    ethyl orthosilicate 183.98
    tributyl phosphate 174.48
    diacetone alcohol 475.37
    N,N-dimethylaniline 271.72
    acrylonitrile 1074.56
    aniline 528.42
    1,3-propanediol 438.08
    bromobenzene 864.86
    dibromomethane 1668.46
    1,1,2,2-tetrachloroethane 1468.86
    2-methyl-cyclohexyl acetate 296.37
    tetrabutyl urea 226.45
    diisobutyl methanol 215.98
    2-phenylethanol 351.46
    styrene 360.49
    dioctyl adipate 264.85
    dimethyl sulfate 517.52
    ethyl butyrate 558.15
    methyl lactate 336.92
    butyl lactate 281.34
    diethyl carbonate 305.77
    propanediol butyl ether 370.07
    triethyl orthoformate 304.33
    p-tert-butyltoluene 160.87
    methyl 4-tert-butylbenzoate 328.64
    morpholine 1536.14
    tert-butylamine 357.52
    n-dodecanol 150.09
    dimethoxymethane 828.32
    ethylene carbonate 683.31
    cyrene 301.57
    2-ethoxyethyl acetate 498.27
    2-ethylhexyl acetate 441.58
    1,2,4-trichlorobenzene 575.6
    4-methylpyridine 1111.86
    dibutyl ether 451.12
    2,6-dimethyl-4-heptanol 215.98
    DEF 878.2
    dimethyl isosorbide 537.95
    tetrachloroethylene 1063.09
    eugenol 327.08
    triacetin 448.0
    span 80 347.38
    1,4-butanediol 200.16
    1,1-dichloroethane 1361.85
    2-methyl-1-pentanol 321.08
    methyl formate 590.49
    2-methyl-1-butanol 430.87
    n-decane 83.56
    butyronitrile 865.23
    3,7-dimethyl-1-octanol 248.46
    1-chlorooctane 260.77
    1-chlorotetradecane 107.52
    n-nonane 92.47
    undecane 62.39
    tert-butylcyclohexane 101.35
    cyclooctane 114.03
    cyclopentanol 576.13
    tetrahydropyran 1526.85
    tert-amyl methyl ether 373.24
    2,5,8-trioxanonane 627.27
    1-hexene 548.46
    2-isopropoxyethanol 375.59
    2,2,2-trifluoroethanol 249.06
    methyl butyrate 680.43

    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