2,4,6-Octatriynoic acid

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  • Identifiers

    CAS number
    51193-80-7

    Molecular formula
    C8H4O2

    SMILES
    CC#CC#CC#CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 50.48%
    Spicy 28.34%
    Floral 23.05%
    Dry 21.95%
    Powdery 19.72%
    Warm 19.59%
    Nutty 19.12%
    Green 18.94%
    Woody 18.75%
    Pungent 17.56%

     

    Flavor
    Bitter 80.12%
    Odorless 38.69%
    Bland 22.68%
    Nitrile 19.1%
    Taco 16.78%
    Sweet-like 16.77%
    Oriental 16.52%
    Bread crust 16.42%
    Cedarleaf 16.36%
    Rotten 16.28%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    4.5 (weak acid)

    Molecular weight
    132.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    281°C

    Flash point

    • 144.82 ˚C est.

  • Synonyms

    • 2,4,6-Octatriynoic acid
    • 51193-80-7
    • 2,4,6-Octatriynoate
    • RefChem:82071
    • octa-2,4,6-triynoic acid
    • SCHEMBL12083523
    • CHEBI:185052
    • DTXSID801313527
    • LMFA01030961
    • AKOS006375462
    • 51193-80-7

  • Applications

    2,4,6-Octatriynoic acid (CAS 51193-80-7) may be used as a multifunctional intermediate and monomer in specialty polymers and resins, serving as a building block for conjugated polyynes and advanced materials. It is often evaluated as a crosslinking or functional monomer in coatings, inks, and adhesives, enabling the synthesis of derivatives (esters, amides) to tailor reactivity and network density. As a result, it can act as a useful precursor in industrial manufacturing and materials research, including potential applications in electronic and optoelectronic materials, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 177.17
    methanol 173.72
    isopropanol 130.57
    water 0.52
    ethyl acetate 79.32
    n-propanol 116.24
    acetone 180.27
    n-butanol 109.77
    acetonitrile 53.76
    DMF 1048.6
    toluene 22.43
    isobutanol 76.84
    1,4-dioxane 182.15
    methyl acetate 105.3
    THF 429.86
    2-butanone 134.95
    n-pentanol 86.66
    sec-butanol 109.44
    n-hexane 7.2
    ethylene glycol 102.16
    NMP 449.65
    cyclohexane 1.96
    DMSO 876.0
    n-butyl acetate 73.4
    n-octanol 39.71
    chloroform 40.44
    n-propyl acetate 63.36
    acetic acid 78.69
    dichloromethane 41.55
    cyclohexanone 105.55
    propylene glycol 122.29
    isopropyl acetate 69.34
    DMAc 612.09
    2-ethoxyethanol 205.51
    isopentanol 95.78
    n-heptane 3.85
    ethyl formate 52.88
    1,2-dichloroethane 55.03
    n-hexanol 74.23
    2-methoxyethanol 393.67
    isobutyl acetate 45.2
    tetrachloromethane 5.61
    n-pentyl acetate 44.43
    transcutol 383.41
    n-heptanol 36.79
    ethylbenzene 20.22
    MIBK 86.97
    2-propoxyethanol 206.73
    tert-butanol 215.27
    MTBE 155.83
    2-butoxyethanol 98.93
    propionic acid 69.03
    o-xylene 20.78
    formic acid 71.19
    diethyl ether 104.89
    m-xylene 25.38
    p-xylene 20.36
    chlorobenzene 21.95
    dimethyl carbonate 87.41
    n-octane 2.41
    formamide 148.81
    cyclopentanone 213.31
    2-pentanone 122.36
    anisole 96.66
    cyclopentyl methyl ether 163.92
    gamma-butyrolactone 199.61
    1-methoxy-2-propanol 331.0
    pyridine 77.62
    3-pentanone 74.96
    furfural 158.63
    n-dodecane 3.44
    diethylene glycol 198.79
    diisopropyl ether 39.7
    tert-amyl alcohol 172.96
    acetylacetone 134.43
    n-hexadecane 3.75
    acetophenone 69.97
    methyl propionate 107.02
    isopentyl acetate 73.3
    trichloroethylene 82.2
    n-nonanol 38.27
    cyclohexanol 61.18
    benzyl alcohol 69.23
    2-ethylhexanol 43.12
    isooctanol 32.14
    dipropyl ether 52.57
    1,2-dichlorobenzene 23.51
    ethyl lactate 57.82
    propylene carbonate 87.11
    n-methylformamide 229.63
    2-pentanol 85.7
    n-pentane 5.39
    1-propoxy-2-propanol 146.68
    1-methoxy-2-propyl acetate 126.17
    2-(2-methoxypropoxy) propanol 133.66
    mesitylene 16.21
    ε-caprolactone 104.83
    p-cymene 15.77
    epichlorohydrin 232.7
    1,1,1-trichloroethane 32.88
    2-aminoethanol 142.45
    morpholine-4-carbaldehyde 382.38
    sulfolane 335.01
    2,2,4-trimethylpentane 6.07
    2-methyltetrahydrofuran 219.32
    n-hexyl acetate 68.57
    isooctane 5.62
    2-(2-butoxyethoxy)ethanol 160.76
    sec-butyl acetate 53.56
    tert-butyl acetate 128.18
    decalin 5.54
    glycerin 187.56
    diglyme 251.02
    acrylic acid 68.3
    isopropyl myristate 37.34
    n-butyric acid 76.02
    acetyl acetate 40.48
    di(2-ethylhexyl) phthalate 36.29
    ethyl propionate 68.83
    nitromethane 190.03
    1,2-diethoxyethane 105.42
    benzonitrile 42.01
    trioctyl phosphate 28.6
    1-bromopropane 36.05
    gamma-valerolactone 266.18
    n-decanol 32.19
    triethyl phosphate 41.62
    4-methyl-2-pentanol 58.49
    propionitrile 53.64
    vinylene carbonate 65.12
    1,1,2-trichlorotrifluoroethane 184.11
    DMS 78.62
    cumene 17.53
    2-octanol 29.83
    2-hexanone 83.71
    octyl acetate 45.41
    limonene 24.84
    1,2-dimethoxyethane 308.54
    ethyl orthosilicate 40.89
    tributyl phosphate 35.21
    diacetone alcohol 204.41
    N,N-dimethylaniline 82.56
    acrylonitrile 64.23
    aniline 55.36
    1,3-propanediol 158.65
    bromobenzene 17.41
    dibromomethane 28.02
    1,1,2,2-tetrachloroethane 79.92
    2-methyl-cyclohexyl acetate 52.22
    tetrabutyl urea 54.3
    diisobutyl methanol 33.72
    2-phenylethanol 65.66
    styrene 22.88
    dioctyl adipate 50.06
    dimethyl sulfate 214.9
    ethyl butyrate 55.17
    methyl lactate 108.02
    butyl lactate 51.89
    diethyl carbonate 39.09
    propanediol butyl ether 111.17
    triethyl orthoformate 51.71
    p-tert-butyltoluene 19.75
    methyl 4-tert-butylbenzoate 83.04
    morpholine 277.12
    tert-butylamine 105.84
    n-dodecanol 26.23
    dimethoxymethane 389.85
    ethylene carbonate 50.33
    cyrene 119.05
    2-ethoxyethyl acetate 76.87
    2-ethylhexyl acetate 55.4
    1,2,4-trichlorobenzene 35.53
    4-methylpyridine 102.1
    dibutyl ether 48.19
    2,6-dimethyl-4-heptanol 33.72
    DEF 190.72
    dimethyl isosorbide 202.62
    tetrachloroethylene 38.19
    eugenol 95.33
    triacetin 76.61
    span 80 94.99
    1,4-butanediol 70.13
    1,1-dichloroethane 41.46
    2-methyl-1-pentanol 77.16
    methyl formate 138.61
    2-methyl-1-butanol 88.74
    n-decane 4.61
    butyronitrile 61.93
    3,7-dimethyl-1-octanol 43.47
    1-chlorooctane 19.98
    1-chlorotetradecane 11.19
    n-nonane 3.98
    undecane 4.02
    tert-butylcyclohexane 8.53
    cyclooctane 1.27
    cyclopentanol 85.97
    tetrahydropyran 123.74
    tert-amyl methyl ether 134.71
    2,5,8-trioxanonane 200.19
    1-hexene 32.48
    2-isopropoxyethanol 135.7
    2,2,2-trifluoroethanol 37.26
    methyl butyrate 81.38

    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