4-Octyne

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1942-45-6

    Molecular formula
    C8H14

    SMILES
    CCCC#CCCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Green 74.54%
    Sweet 39.86%
    Vegetable 30.45%
    Ethereal 30.38%
    Fruity 30.19%
    Fresh 29.32%
    Gassy 28.17%
    Leafy 25.29%
    Fatty 24.93%
    Metallic 23.35%

     

    Flavor
    Skunky 19.9%
    Glue 19.86%
    Bloody 19.76%
    Violet-leaf 19.37%
    Delicate 19.24%
    Oriental 18.99%
    Diterpene 18.85%
    Nitrile 18.79%
    Low 18.77%
    Leathery 18.56%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.78 (neutral)

    Molecular weight
    110.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    126°C

    Flash point

    • 20.31 ˚C est.

  • Synonyms

    • 4-OCTYNE
    • 1942-45-6
    • Oct-4-yne
    • Dipropylacetylene
    • 1,2-Dipropylacetylene
    • IJI0Q2V1Z6
    • EINECS 217-730-2
    • UNII-IJI0Q2V1Z6
    • n-C3H7C.$.CC3H7
    • DTXSID6074338
    • 4-Octyne, 99%
    • 3-dithylacetylene
    • MFCD00009471
    • DTXCID2036085
    • AKOS015903071
    • LS-13466
    • DB-044852
    • NS00026328
    • O0127
    • D91807
    • Q230017

  • Applications

    Chemical: 4-Octyne, CAS 1942-45-6. 4-Octyne is primarily employed as a chemical synthesis intermediate and building block. Its internal alkyne functionality enables coupling strategies such as Sonogashira-type cross-coupling and azide–alkyne cycloadditions to construct aryl and heteroaryl motifs for pharmaceutical and fine-chemical production. It is used as a reactive precursor in the preparation of functionalized polymers and specialty plastics, including materials for coatings and adhesives where alkyne groups enable post-polymerization modification or crosslinking. It may be evaluated as a precursor for fragrance ingredient synthesis and cosmetic intermediates. In electronics and advanced materials, it serves as a starting point for polymeric or network-forming materials. These applications depend on local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2328.0
    methanol 1740.31
    isopropanol 2356.3
    water 0.19
    ethyl acetate 3359.42
    n-propanol 2542.98
    acetone 4947.17
    n-butanol 3177.4
    acetonitrile 2937.17
    DMF 3622.46
    toluene 2774.12
    isobutanol 2206.86
    1,4-dioxane 4673.73
    methyl acetate 2520.98
    THF 8305.82
    2-butanone 3551.03
    n-pentanol 1827.21
    sec-butanol 2390.55
    n-hexane 4547.61
    ethylene glycol 321.94
    NMP 3459.3
    cyclohexane 6733.39
    DMSO 3424.99
    n-butyl acetate 6536.1
    n-octanol 1812.92
    chloroform 9661.63
    n-propyl acetate 2465.0
    acetic acid 2070.59
    dichloromethane 7828.57
    cyclohexanone 7432.24
    propylene glycol 551.14
    isopropyl acetate 1976.65
    DMAc 1866.26
    2-ethoxyethanol 1278.33
    isopentanol 2403.86
    n-heptane 5840.13
    ethyl formate 2046.83
    1,2-dichloroethane 5166.07
    n-hexanol 4239.83
    2-methoxyethanol 2274.97
    isobutyl acetate 1553.85
    tetrachloromethane 3144.69
    n-pentyl acetate 2458.32
    transcutol 3760.43
    n-heptanol 1527.66
    ethylbenzene 1511.1
    MIBK 1783.5
    2-propoxyethanol 3111.76
    tert-butanol 2964.25
    MTBE 3240.71
    2-butoxyethanol 1568.53
    propionic acid 1993.93
    o-xylene 1257.2
    formic acid 260.87
    diethyl ether 4682.94
    m-xylene 1467.33
    p-xylene 1891.74
    chlorobenzene 3310.9
    dimethyl carbonate 802.81
    n-octane 1471.01
    formamide 435.37
    cyclopentanone 6565.8
    2-pentanone 3680.43
    anisole 1672.97
    cyclopentyl methyl ether 4789.3
    gamma-butyrolactone 5293.7
    1-methoxy-2-propanol 1848.38
    pyridine 5138.12
    3-pentanone 2750.69
    furfural 3566.81
    n-dodecane 588.68
    diethylene glycol 1211.16
    diisopropyl ether 1605.04
    tert-amyl alcohol 2441.53
    acetylacetone 2608.04
    n-hexadecane 693.57
    acetophenone 1395.04
    methyl propionate 2139.58
    isopentyl acetate 4112.8
    trichloroethylene 7913.96
    n-nonanol 1442.96
    cyclohexanol 4156.31
    benzyl alcohol 1079.65
    2-ethylhexanol 3476.42
    isooctanol 1206.54
    dipropyl ether 6564.86
    1,2-dichlorobenzene 2756.8
    ethyl lactate 706.38
    propylene carbonate 3374.01
    n-methylformamide 1484.66
    2-pentanol 2330.33
    n-pentane 3133.15
    1-propoxy-2-propanol 3208.73
    1-methoxy-2-propyl acetate 2278.14
    2-(2-methoxypropoxy) propanol 1046.09
    mesitylene 1053.42
    ε-caprolactone 4691.25
    p-cymene 1416.66
    epichlorohydrin 4467.1
    1,1,1-trichloroethane 6589.68
    2-aminoethanol 715.14
    morpholine-4-carbaldehyde 2758.77
    sulfolane 5379.57
    2,2,4-trimethylpentane 735.64
    2-methyltetrahydrofuran 6992.17
    n-hexyl acetate 3158.02
    isooctane 733.69
    2-(2-butoxyethoxy)ethanol 1536.29
    sec-butyl acetate 1447.05
    tert-butyl acetate 1967.25
    decalin 1452.42
    glycerin 600.48
    diglyme 3305.13
    acrylic acid 1527.74
    isopropyl myristate 1312.35
    n-butyric acid 3651.19
    acetyl acetate 1756.8
    di(2-ethylhexyl) phthalate 749.43
    ethyl propionate 1941.1
    nitromethane 2805.84
    1,2-diethoxyethane 3259.34
    benzonitrile 2344.18
    trioctyl phosphate 763.51
    1-bromopropane 5814.64
    gamma-valerolactone 4929.63
    n-decanol 1022.06
    triethyl phosphate 1112.04
    4-methyl-2-pentanol 1107.01
    propionitrile 3089.63
    vinylene carbonate 2753.46
    1,1,2-trichlorotrifluoroethane 2879.96
    DMS 1343.03
    cumene 910.66
    2-octanol 1332.85
    2-hexanone 2939.62
    octyl acetate 1430.59
    limonene 2916.71
    1,2-dimethoxyethane 3564.66
    ethyl orthosilicate 1204.8
    tributyl phosphate 1007.84
    diacetone alcohol 1587.62
    N,N-dimethylaniline 1182.04
    acrylonitrile 2784.68
    aniline 1987.28
    1,3-propanediol 1246.36
    bromobenzene 4088.47
    dibromomethane 6903.35
    1,1,2,2-tetrachloroethane 7095.11
    2-methyl-cyclohexyl acetate 2064.09
    tetrabutyl urea 1297.46
    diisobutyl methanol 1879.09
    2-phenylethanol 1487.35
    styrene 2041.65
    dioctyl adipate 1509.71
    dimethyl sulfate 1093.67
    ethyl butyrate 3678.28
    methyl lactate 765.13
    butyl lactate 1410.23
    diethyl carbonate 1959.14
    propanediol butyl ether 1188.81
    triethyl orthoformate 2306.59
    p-tert-butyltoluene 1388.66
    methyl 4-tert-butylbenzoate 1216.4
    morpholine 5240.47
    tert-butylamine 2765.62
    n-dodecanol 812.34
    dimethoxymethane 2249.91
    ethylene carbonate 2636.57
    cyrene 820.52
    2-ethoxyethyl acetate 1793.18
    2-ethylhexyl acetate 3878.53
    1,2,4-trichlorobenzene 2574.53
    4-methylpyridine 4626.35
    dibutyl ether 4487.74
    2,6-dimethyl-4-heptanol 1879.09
    DEF 3062.08
    dimethyl isosorbide 1892.1
    tetrachloroethylene 5237.57
    eugenol 1032.46
    triacetin 1635.3
    span 80 1504.03
    1,4-butanediol 495.66
    1,1-dichloroethane 5916.38
    2-methyl-1-pentanol 1538.41
    methyl formate 1261.55
    2-methyl-1-butanol 2275.46
    n-decane 1217.34
    butyronitrile 4337.23
    3,7-dimethyl-1-octanol 1633.84
    1-chlorooctane 2359.72
    1-chlorotetradecane 867.22
    n-nonane 1622.63
    undecane 793.01
    tert-butylcyclohexane 1270.8
    cyclooctane 2116.84
    cyclopentanol 3664.4
    tetrahydropyran 8700.59
    tert-amyl methyl ether 2365.53
    2,5,8-trioxanonane 1786.75
    1-hexene 6095.74
    2-isopropoxyethanol 1025.71
    2,2,2-trifluoroethanol 519.26
    methyl butyrate 2890.23

    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