Octyl oct-2-ynoate

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  • Identifiers

    CAS number
    80220-82-2

    Molecular formula
    C16H28O2

    SMILES
    CCCCCCCCOC(=O)C#CCCCCC

  • Odor profile

    Fragrance
    Green 80.1%
    Floral 51.62%
    Waxy 50.68%
    Violet 49.1%
    Oily 43.74%
    Fatty 39.15%
    Fruity 37.46%
    Leafy 36.66%
    Fresh 33.03%
    Melon 31.15%

     

    Flavor
    Bland 31.61%
    Herbal 28.09%
    Mild 27.01%
    Oily 25.88%
    Odorless 23.45%
    Faint 22.89%
    Waxy 22.87%
    Slightly waxy 21.27%
    Fatty 21.14%
    Bay oil 20.29%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    6.21 (neutral)

    Molecular weight
    252.39 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    324°C

    Flash point

    • 145.57 ˚C est.

  • Synonyms

    • OCTYL OCT-2-YNOATE
    • 80220-82-2
    • DTXSID40534450

  • Applications

    Octyl oct-2-ynoate (CAS 80220-82-2) is primarily used as a synthetic intermediate in organic synthesis, providing an alkyne functional handle for downstream transformations such as click chemistry and crosslinking; it also serves as a reactive diluent or monomer in specialty polymer and coating formulations, enabling covalent bonding and network formation in UV-curable systems; as a building block bearing an alkyne, it supports the production of alkyne-containing polymers and crosslinking chemistries; it is a precursor for specialty adhesives and surface-modification chemistries that exploit alkyne-azide coupling; and in broader industrial manufacturing it is used as a versatile intermediate for further elaboration into more complex specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20149.03
    methanol 23320.78
    isopropanol 14887.83
    water 0.43
    ethyl acetate 29072.67
    n-propanol 14185.05
    acetone 49183.62
    n-butanol 12130.0
    acetonitrile 20569.58
    DMF 38407.9
    toluene 6077.4
    isobutanol 10599.38
    1,4-dioxane 15646.33
    methyl acetate 15811.61
    THF 28082.99
    2-butanone 26001.5
    n-pentanol 6610.19
    sec-butanol 10757.36
    n-hexane 2297.76
    ethylene glycol 1656.84
    NMP 22241.69
    cyclohexane 4605.07
    DMSO 49098.86
    n-butyl acetate 11963.08
    n-octanol 1858.97
    chloroform 24444.32
    n-propyl acetate 14105.32
    acetic acid 11442.62
    dichloromethane 32830.89
    cyclohexanone 39175.76
    propylene glycol 2847.58
    isopropyl acetate 14957.44
    DMAc 17227.97
    2-ethoxyethanol 8259.91
    isopentanol 9213.36
    n-heptane 708.19
    ethyl formate 10182.15
    1,2-dichloroethane 34385.62
    n-hexanol 4757.7
    2-methoxyethanol 18414.65
    isobutyl acetate 5692.14
    tetrachloromethane 4230.23
    n-pentyl acetate 7824.65
    transcutol 24265.24
    n-heptanol 1861.55
    ethylbenzene 2486.09
    MIBK 10432.78
    2-propoxyethanol 7675.7
    tert-butanol 12574.59
    MTBE 14634.49
    2-butoxyethanol 4196.6
    propionic acid 9565.46
    o-xylene 2913.65
    formic acid 3068.83
    diethyl ether 20657.13
    m-xylene 3378.75
    p-xylene 3347.39
    chlorobenzene 9052.62
    dimethyl carbonate 5109.52
    n-octane 267.35
    formamide 8642.95
    cyclopentanone 33743.53
    2-pentanone 29724.5
    anisole 5063.35
    cyclopentyl methyl ether 18876.12
    gamma-butyrolactone 27598.03
    1-methoxy-2-propanol 13729.42
    pyridine 19617.21
    3-pentanone 16780.67
    furfural 15192.98
    n-dodecane 127.56
    diethylene glycol 4494.42
    diisopropyl ether 4844.14
    tert-amyl alcohol 9652.48
    acetylacetone 23552.15
    n-hexadecane 159.66
    acetophenone 5142.92
    methyl propionate 17797.92
    isopentyl acetate 8861.42
    trichloroethylene 44538.58
    n-nonanol 1518.04
    cyclohexanol 12655.83
    benzyl alcohol 3663.65
    2-ethylhexanol 2767.4
    isooctanol 1634.57
    dipropyl ether 5591.4
    1,2-dichlorobenzene 7281.96
    ethyl lactate 2929.13
    propylene carbonate 11385.09
    n-methylformamide 19402.56
    2-pentanol 8885.88
    n-pentane 1759.48
    1-propoxy-2-propanol 6433.52
    1-methoxy-2-propyl acetate 8654.36
    2-(2-methoxypropoxy) propanol 2564.76
    mesitylene 2028.39
    ε-caprolactone 22444.02
    p-cymene 1105.46
    epichlorohydrin 30283.68
    1,1,1-trichloroethane 20942.27
    2-aminoethanol 4723.91
    morpholine-4-carbaldehyde 15074.39
    sulfolane 30127.21
    2,2,4-trimethylpentane 506.86
    2-methyltetrahydrofuran 24477.73
    n-hexyl acetate 8137.03
    isooctane 433.72
    2-(2-butoxyethoxy)ethanol 4725.86
    sec-butyl acetate 7638.57
    tert-butyl acetate 12360.05
    decalin 942.76
    glycerin 2809.54
    diglyme 11061.17
    acrylic acid 6369.77
    isopropyl myristate 1747.04
    n-butyric acid 18790.16
    acetyl acetate 11129.71
    di(2-ethylhexyl) phthalate 1182.77
    ethyl propionate 11763.19
    nitromethane 32982.13
    1,2-diethoxyethane 10775.83
    benzonitrile 6634.31
    trioctyl phosphate 1008.0
    1-bromopropane 17772.91
    gamma-valerolactone 31703.56
    n-decanol 968.26
    triethyl phosphate 1715.2
    4-methyl-2-pentanol 3368.55
    propionitrile 12703.48
    vinylene carbonate 9305.39
    1,1,2-trichlorotrifluoroethane 13985.15
    DMS 5175.25
    cumene 1326.41
    2-octanol 1641.53
    2-hexanone 11937.51
    octyl acetate 2299.1
    limonene 2358.45
    1,2-dimethoxyethane 14838.97
    ethyl orthosilicate 1754.43
    tributyl phosphate 1581.43
    diacetone alcohol 10239.64
    N,N-dimethylaniline 2698.12
    acrylonitrile 13900.84
    aniline 7132.77
    1,3-propanediol 8212.63
    bromobenzene 10280.4
    dibromomethane 22509.72
    1,1,2,2-tetrachloroethane 33423.53
    2-methyl-cyclohexyl acetate 3330.26
    tetrabutyl urea 2171.54
    diisobutyl methanol 1610.9
    2-phenylethanol 2952.67
    styrene 3939.5
    dioctyl adipate 2462.12
    dimethyl sulfate 7459.43
    ethyl butyrate 7101.89
    methyl lactate 4769.93
    butyl lactate 4490.08
    diethyl carbonate 3391.49
    propanediol butyl ether 3891.11
    triethyl orthoformate 3475.07
    p-tert-butyltoluene 1062.08
    methyl 4-tert-butylbenzoate 2873.37
    morpholine 26351.37
    tert-butylamine 7642.41
    n-dodecanol 672.96
    dimethoxymethane 16920.81
    ethylene carbonate 9093.09
    cyrene 2343.62
    2-ethoxyethyl acetate 9069.01
    2-ethylhexyl acetate 6474.37
    1,2,4-trichlorobenzene 7536.24
    4-methylpyridine 18978.6
    dibutyl ether 5225.32
    2,6-dimethyl-4-heptanol 1610.9
    DEF 27215.65
    dimethyl isosorbide 4808.9
    tetrachloroethylene 19960.72
    eugenol 2650.27
    triacetin 5319.61
    span 80 2676.07
    1,4-butanediol 2455.57
    1,1-dichloroethane 26684.17
    2-methyl-1-pentanol 4810.78
    methyl formate 10404.53
    2-methyl-1-butanol 8786.67
    n-decane 281.06
    butyronitrile 15379.91
    3,7-dimethyl-1-octanol 1960.28
    1-chlorooctane 1896.33
    1-chlorotetradecane 475.42
    n-nonane 331.86
    undecane 176.03
    tert-butylcyclohexane 704.88
    cyclooctane 896.88
    cyclopentanol 12197.11
    tetrahydropyran 30101.04
    tert-amyl methyl ether 8961.56
    2,5,8-trioxanonane 4964.43
    1-hexene 7149.05
    2-isopropoxyethanol 5175.4
    2,2,2-trifluoroethanol 3160.26
    methyl butyrate 17155.25

    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