1-Octyne

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  • Identifiers

    CAS number
    629-05-0

    Molecular formula
    C8H14

    SMILES
    CCCCCCC#C

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 76.35%
    Fatty 51.49%
    Floral 48.98%
    Fruity 45.66%
    Fresh 42.21%
    Citrus 41.24%
    Waxy 38.73%
    Cucumber 33.58%
    Aldehydic 32.79%
    Metallic 32.47%

     

    Flavor
    Skunky 20.33%
    Glue 19.9%
    Delicate 19.79%
    Bloody 19.43%
    Nitrile 19.22%
    Terpentine 19.19%
    Leathery 19.06%
    Slightly waxy 18.92%
    Creosote 18.85%
    Low 18.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    8.83 (weak base)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    128°C

    Flash point

    • 12.44 ˚C est.

  • Synonyms

    • 1-OCTYNE
    • oct-1-yne
    • 629-05-0
    • Hexylacetylene
    • Octyne-1
    • n-Hexylacetylene
    • EINECS 211-069-3
    • MFCD00009546
    • BRN 1734494
    • 7S3FMU8W67
    • 32073-03-3
    • DTXSID9060863
    • EC 211-069-3
    • 4-01-00-01034 (Beilstein Handbook Reference)
    • 1-Octine; Hexylacetylene; n-Hexylacetylene
    • 1-Octyne, 97%
    • n-hexylacetylide
    • n-octyne
    • Oct1yne
    • UNII-7S3FMU8W67
    • DTXCID4043565
    • AKOS015836216
    • AS-46789
    • DB-054325
    • NS00003304
    • O0050
    • F10502
    • A834081
    • Q161668

  • Applications

    1-Octyne (CAS 629-05-0) is a reactive alkynyl hydrocarbon widely used in organic synthesis as an alkynyl building block. In industrial settings it commonly serves as an alkynyl intermediate and a reactive monomer or chain-end component for polymers and functional materials. It is widely employed in cross-coupling and click chemistries (such as Sonogashira coupling and CuAAC) to assemble conjugated aryl/heteroaryl systems, enabling the production of specialty polymers, small-molecule semiconductors, and functional coatings. It can be converted into various alkynyl derivatives and thus supports applications in electronics, coatings/inks, and adhesives. Its use is typically as a chemical building block, and handling is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 13532.84
    methanol 13847.53
    isopropanol 9547.2
    water 0.57
    ethyl acetate 9711.49
    n-propanol 11238.92
    acetone 15069.2
    n-butanol 12007.75
    acetonitrile 8550.63
    DMF 7697.92
    toluene 3073.6
    isobutanol 7167.75
    1,4-dioxane 11112.55
    methyl acetate 6638.02
    THF 18696.84
    2-butanone 9978.47
    n-pentanol 6464.77
    sec-butanol 7441.68
    n-hexane 5540.14
    ethylene glycol 1615.99
    NMP 4069.84
    cyclohexane 6423.89
    DMSO 10614.05
    n-butyl acetate 10185.5
    n-octanol 1739.4
    chloroform 12228.7
    n-propyl acetate 5873.59
    acetic acid 6280.99
    dichloromethane 11587.79
    cyclohexanone 11525.23
    propylene glycol 2096.26
    isopropyl acetate 4491.73
    DMAc 3034.99
    2-ethoxyethanol 5173.5
    isopentanol 7347.56
    n-heptane 3761.94
    ethyl formate 5008.6
    1,2-dichloroethane 9079.91
    n-hexanol 8740.17
    2-methoxyethanol 9856.48
    isobutyl acetate 2710.25
    tetrachloromethane 3595.71
    n-pentyl acetate 2905.76
    transcutol 10140.88
    n-heptanol 2020.6
    ethylbenzene 1260.76
    MIBK 3648.81
    2-propoxyethanol 8348.57
    tert-butanol 8133.96
    MTBE 7789.28
    2-butoxyethanol 2859.02
    propionic acid 6161.84
    o-xylene 1028.48
    formic acid 1474.95
    diethyl ether 16502.01
    m-xylene 1398.26
    p-xylene 1425.92
    chlorobenzene 3187.06
    dimethyl carbonate 1138.93
    n-octane 711.71
    formamide 2185.45
    cyclopentanone 10753.35
    2-pentanone 10600.26
    anisole 1898.02
    cyclopentyl methyl ether 8956.53
    gamma-butyrolactone 8374.07
    1-methoxy-2-propanol 6504.53
    pyridine 8270.23
    3-pentanone 6224.61
    furfural 4636.77
    n-dodecane 252.69
    diethylene glycol 4002.29
    diisopropyl ether 3008.0
    tert-amyl alcohol 5406.5
    acetylacetone 5051.95
    n-hexadecane 294.25
    acetophenone 1388.88
    methyl propionate 5159.49
    isopentyl acetate 5685.35
    trichloroethylene 10265.18
    n-nonanol 1357.54
    cyclohexanol 7660.2
    benzyl alcohol 1570.48
    2-ethylhexanol 4442.83
    isooctanol 1408.86
    dipropyl ether 9552.31
    1,2-dichlorobenzene 2099.47
    ethyl lactate 1104.4
    propylene carbonate 3616.26
    n-methylformamide 5404.11
    2-pentanol 6929.74
    n-pentane 4641.85
    1-propoxy-2-propanol 6635.9
    1-methoxy-2-propyl acetate 3757.57
    2-(2-methoxypropoxy) propanol 1142.06
    mesitylene 824.81
    ε-caprolactone 7014.47
    p-cymene 923.45
    epichlorohydrin 8229.74
    1,1,1-trichloroethane 7179.57
    2-aminoethanol 3591.94
    morpholine-4-carbaldehyde 4491.71
    sulfolane 6437.55
    2,2,4-trimethylpentane 735.9
    2-methyltetrahydrofuran 13592.97
    n-hexyl acetate 3188.55
    isooctane 667.11
    2-(2-butoxyethoxy)ethanol 2263.46
    sec-butyl acetate 2691.47
    tert-butyl acetate 3472.01
    decalin 975.81
    glycerin 1994.65
    diglyme 4760.02
    acrylic acid 3772.34
    isopropyl myristate 824.19
    n-butyric acid 10631.96
    acetyl acetate 3303.62
    di(2-ethylhexyl) phthalate 501.79
    ethyl propionate 3655.55
    nitromethane 8117.65
    1,2-diethoxyethane 7009.34
    benzonitrile 2641.7
    trioctyl phosphate 511.49
    1-bromopropane 10356.01
    gamma-valerolactone 9006.86
    n-decanol 918.65
    triethyl phosphate 916.41
    4-methyl-2-pentanol 2451.18
    propionitrile 8567.6
    vinylene carbonate 3096.89
    1,1,2-trichlorotrifluoroethane 4591.04
    DMS 1480.08
    cumene 629.44
    2-octanol 1300.68
    2-hexanone 6408.32
    octyl acetate 990.06
    limonene 2141.89
    1,2-dimethoxyethane 8782.96
    ethyl orthosilicate 1103.4
    tributyl phosphate 735.06
    diacetone alcohol 2994.54
    N,N-dimethylaniline 944.32
    acrylonitrile 6780.8
    aniline 3058.81
    1,3-propanediol 5525.12
    bromobenzene 3529.83
    dibromomethane 10372.79
    1,1,2,2-tetrachloroethane 7978.48
    2-methyl-cyclohexyl acetate 1782.68
    tetrabutyl urea 881.87
    diisobutyl methanol 1991.89
    2-phenylethanol 2068.55
    styrene 1897.87
    dioctyl adipate 935.1
    dimethyl sulfate 1287.67
    ethyl butyrate 5049.28
    methyl lactate 1376.75
    butyl lactate 1578.05
    diethyl carbonate 2127.27
    propanediol butyl ether 1868.48
    triethyl orthoformate 2670.78
    p-tert-butyltoluene 872.5
    methyl 4-tert-butylbenzoate 805.06
    morpholine 15116.31
    tert-butylamine 6377.21
    n-dodecanol 674.47
    dimethoxymethane 5807.13
    ethylene carbonate 3303.27
    cyrene 809.28
    2-ethoxyethyl acetate 2755.84
    2-ethylhexyl acetate 4694.01
    1,2,4-trichlorobenzene 1940.72
    4-methylpyridine 6447.7
    dibutyl ether 4494.17
    2,6-dimethyl-4-heptanol 1991.89
    DEF 6959.66
    dimethyl isosorbide 1835.36
    tetrachloroethylene 7060.11
    eugenol 862.61
    triacetin 1478.25
    span 80 1462.8
    1,4-butanediol 1792.67
    1,1-dichloroethane 9461.34
    2-methyl-1-pentanol 3770.6
    methyl formate 3366.44
    2-methyl-1-butanol 6288.52
    n-decane 575.88
    butyronitrile 11135.98
    3,7-dimethyl-1-octanol 1688.63
    1-chlorooctane 1412.03
    1-chlorotetradecane 409.41
    n-nonane 748.63
    undecane 361.88
    tert-butylcyclohexane 867.95
    cyclooctane 1534.14
    cyclopentanol 7383.79
    tetrahydropyran 20286.93
    tert-amyl methyl ether 4638.54
    2,5,8-trioxanonane 2061.78
    1-hexene 10343.35
    2-isopropoxyethanol 2982.62
    2,2,2-trifluoroethanol 1235.82
    methyl butyrate 5357.47

    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