2-Octyne

Overview IFRA Request a quote

  • Identifiers

    CAS number
    2809-67-8

    Molecular formula
    C8H14

    SMILES
    CCCCCC#CC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 75.7%
    Sweet 37.66%
    Fatty 35.61%
    Fruity 34.83%
    Fresh 34.02%
    Floral 31.39%
    Vegetable 30.61%
    Citrus 28.04%
    Gassy 27.97%
    Leafy 27.54%

     

    Flavor
    Skunky 20.34%
    Glue 20.06%
    Bloody 19.89%
    Delicate 19.84%
    Oriental 19.53%
    Violet-leaf 19.5%
    Nitrile 19.31%
    Diterpene 19.29%
    Low 19.29%
    Terpentine 19.03%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    7.92 (neutral)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    134°C

    Flash point

    • 21.83 ˚C est.

  • Synonyms

    • 2-OCTYNE
    • 2809-67-8
    • Oct-2-yne
    • Methylpentylacetylene
    • n-C5H11C.$.CCH3
    • YP28K987X2
    • EINECS 220-553-3
    • DTXSID10182366
    • 80652-33-1
    • 2-Octyne, 97%
    • Amylmethylacetylene
    • MFCD00027302
    • n-C5H11C.equiv.CCH3
    • UNII-YP28K987X2
    • DTXCID20104857
    • AKOS015841152
    • DB-047337
    • NS00028421
    • O0125
    • D91805
    • Q15718328

  • Applications

    2-Octyne (CAS 2809-67-8) is a versatile alkyne building block used in organic synthesis and industrial formulation. It is commonly employed as a precursor to alkynyl-functional monomers and derivatives for specialty polymers, enabling incorporation of the alkyne functionality into polymer backbones and subsequent click-type or post-synthetic functionalization. In the polymers/plastics field, 2-Octyne is used to prepare polymeric materials with alkyne groups for surface modification and crosslinking. In coatings and inks, it provides reactive alkyne functionality that supports crosslinking and surface tailoring of coatings and inks formulations. In electronics, it serves as a precursor for conjugated small molecules and semiconducting materials with π-systems for electronic and optoelectronic applications. In pharmaceuticals, 2-Octyne is often evaluated as a building block to introduce alkyne functionality and enable downstream transformations toward more complex pharmaceutical scaffolds, subject to formulation constraints and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11426.51
    methanol 9115.15
    isopropanol 8966.33
    water 0.34
    ethyl acetate 11544.27
    n-propanol 9982.4
    acetone 12369.04
    n-butanol 11346.72
    acetonitrile 9004.24
    DMF 5570.21
    toluene 4509.8
    isobutanol 6761.84
    1,4-dioxane 13883.73
    methyl acetate 6685.49
    THF 17427.59
    2-butanone 9035.39
    n-pentanol 7109.92
    sec-butanol 7993.32
    n-hexane 9007.31
    ethylene glycol 1081.75
    NMP 3438.15
    cyclohexane 10671.04
    DMSO 7314.6
    n-butyl acetate 14911.41
    n-octanol 2582.35
    chloroform 17367.34
    n-propyl acetate 6574.64
    acetic acid 5510.21
    dichloromethane 15047.28
    cyclohexanone 11661.97
    propylene glycol 1629.56
    isopropyl acetate 5521.5
    DMAc 2849.66
    2-ethoxyethanol 4983.3
    isopentanol 7814.65
    n-heptane 8171.48
    ethyl formate 5021.05
    1,2-dichloroethane 10640.31
    n-hexanol 12421.33
    2-methoxyethanol 8320.19
    isobutyl acetate 3107.1
    tetrachloromethane 5012.31
    n-pentyl acetate 3983.48
    transcutol 11564.26
    n-heptanol 2854.54
    ethylbenzene 2008.37
    MIBK 3969.71
    2-propoxyethanol 9672.42
    tert-butanol 9170.28
    MTBE 10117.04
    2-butoxyethanol 3456.42
    propionic acid 4933.16
    o-xylene 1650.2
    formic acid 875.5
    diethyl ether 19729.18
    m-xylene 2067.66
    p-xylene 2280.77
    chlorobenzene 4403.22
    dimethyl carbonate 1068.29
    n-octane 1492.2
    formamide 1348.05
    cyclopentanone 8584.12
    2-pentanone 9660.21
    anisole 2717.45
    cyclopentyl methyl ether 9432.36
    gamma-butyrolactone 6842.35
    1-methoxy-2-propanol 5440.05
    pyridine 9802.17
    3-pentanone 6159.46
    furfural 4623.77
    n-dodecane 481.48
    diethylene glycol 3701.44
    diisopropyl ether 4369.52
    tert-amyl alcohol 6595.19
    acetylacetone 5058.72
    n-hexadecane 564.62
    acetophenone 1796.14
    methyl propionate 5248.67
    isopentyl acetate 8026.96
    trichloroethylene 12341.97
    n-nonanol 2062.83
    cyclohexanol 8227.85
    benzyl alcohol 2098.7
    2-ethylhexanol 7442.46
    isooctanol 2000.61
    dipropyl ether 15386.21
    1,2-dichlorobenzene 2942.24
    ethyl lactate 1208.43
    propylene carbonate 3875.06
    n-methylformamide 3417.86
    2-pentanol 7616.45
    n-pentane 6889.27
    1-propoxy-2-propanol 8401.52
    1-methoxy-2-propyl acetate 4718.81
    2-(2-methoxypropoxy) propanol 1619.78
    mesitylene 1201.12
    ε-caprolactone 8013.44
    p-cymene 1637.06
    epichlorohydrin 8297.5
    1,1,1-trichloroethane 10073.13
    2-aminoethanol 2651.3
    morpholine-4-carbaldehyde 4650.63
    sulfolane 5298.35
    2,2,4-trimethylpentane 1117.71
    2-methyltetrahydrofuran 15820.02
    n-hexyl acetate 4395.09
    isooctane 1074.29
    2-(2-butoxyethoxy)ethanol 2970.06
    sec-butyl acetate 3342.92
    tert-butyl acetate 4311.6
    decalin 1640.25
    glycerin 1615.24
    diglyme 6225.84
    acrylic acid 3029.37
    isopropyl myristate 1292.57
    n-butyric acid 10253.78
    acetyl acetate 3961.69
    di(2-ethylhexyl) phthalate 741.28
    ethyl propionate 4412.33
    nitromethane 6460.07
    1,2-diethoxyethane 10093.22
    benzonitrile 3549.97
    trioctyl phosphate 698.47
    1-bromopropane 14505.26
    gamma-valerolactone 8212.6
    n-decanol 1422.54
    triethyl phosphate 1268.19
    4-methyl-2-pentanol 2914.44
    propionitrile 8769.57
    vinylene carbonate 3268.44
    1,1,2-trichlorotrifluoroethane 4718.39
    DMS 1761.72
    cumene 983.97
    2-octanol 1909.95
    2-hexanone 7013.4
    octyl acetate 1530.97
    limonene 3787.02
    1,2-dimethoxyethane 9958.1
    ethyl orthosilicate 1600.91
    tributyl phosphate 997.69
    diacetone alcohol 3127.74
    N,N-dimethylaniline 1362.94
    acrylonitrile 6649.14
    aniline 3841.59
    1,3-propanediol 4334.53
    bromobenzene 4944.88
    dibromomethane 13744.87
    1,1,2,2-tetrachloroethane 10401.99
    2-methyl-cyclohexyl acetate 2628.75
    tetrabutyl urea 1213.68
    diisobutyl methanol 3106.6
    2-phenylethanol 2933.71
    styrene 2944.28
    dioctyl adipate 1409.52
    dimethyl sulfate 1126.65
    ethyl butyrate 7855.83
    methyl lactate 1253.19
    butyl lactate 1935.31
    diethyl carbonate 3207.32
    propanediol butyl ether 2051.34
    triethyl orthoformate 4151.98
    p-tert-butyltoluene 1535.66
    methyl 4-tert-butylbenzoate 1105.98
    morpholine 16845.3
    tert-butylamine 8001.57
    n-dodecanol 1071.62
    dimethoxymethane 5252.16
    ethylene carbonate 3682.96
    cyrene 929.96
    2-ethoxyethyl acetate 3694.06
    2-ethylhexyl acetate 6667.62
    1,2,4-trichlorobenzene 2609.95
    4-methylpyridine 8111.45
    dibutyl ether 7640.2
    2,6-dimethyl-4-heptanol 3106.6
    DEF 7026.22
    dimethyl isosorbide 2394.84
    tetrachloroethylene 8522.18
    eugenol 1131.35
    triacetin 1957.21
    span 80 2126.02
    1,4-butanediol 1445.79
    1,1-dichloroethane 12213.83
    2-methyl-1-pentanol 4790.79
    methyl formate 2339.48
    2-methyl-1-butanol 6633.31
    n-decane 1112.9
    butyronitrile 12986.84
    3,7-dimethyl-1-octanol 2597.04
    1-chlorooctane 2542.25
    1-chlorotetradecane 728.33
    n-nonane 1498.47
    undecane 680.2
    tert-butylcyclohexane 1431.51
    cyclooctane 2752.86
    cyclopentanol 6682.15
    tetrahydropyran 24254.16
    tert-amyl methyl ether 5924.51
    2,5,8-trioxanonane 2760.41
    1-hexene 14844.92
    2-isopropoxyethanol 3257.61
    2,2,2-trifluoroethanol 923.53
    methyl butyrate 6190.59

    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