1,7-Octadiyne

Overview IFRA Request a quote

  • Identifiers

    CAS number
    871-84-1

    Molecular formula
    C8H10

    SMILES
    C#CCCCCC#C

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Floral 72.46%
    Green 55.75%
    Sweet 48.79%
    Citrus 47.59%
    Fresh 46.98%
    Waxy 45.45%
    Fruity 40.28%
    Aldehydic 35.01%
    Metallic 34.36%
    Rose 31.26%

     

    Flavor
    Bitter 25.1%
    Nitrile 19.29%
    Glue 17.62%
    Bloody 17.45%
    Oriental 17.39%
    Odorless 17.25%
    Skunky 17.19%
    Rotten 17.17%
    Delicate 16.92%
    Scallion 16.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.71 (neutral)

    Molecular weight
    106.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point

    • 21.69 ˚C est.

  • Synonyms

    • 1,7-Octadiyne
    • 871-84-1
    • octa-1,7-diyne
    • PD2DJ8KFZ6
    • EINECS 212-815-0
    • UNII-PD2DJ8KFZ6
    • NSC 35135
    • NSC-35135
    • DTXSID1061233
    • MFCD00008580
    • 1,7-Octadiyne, 98%
    • 1,7 octadiyne
    • NSC35135
    • Oct-1,7-diyne
    • DTXCID9048566
    • AKOS015836215
    • AT23232
    • AS-79718
    • NS00039174
    • O0147

  • Applications

    1,7-Octadiyne (CAS 871-84-1) is primarily used as a reactive building block and intermediate in organic synthesis and polymer chemistry. It serves as a bifunctional diyne monomer for making conjugated and specialty polymers, and as a crosslinking/functionalization agent in UV-curable coatings and adhesive formulations. The compound is commonly used as a precursor for copper-catalyzed click-type reactions with azides and for cyclization routes to form heterocycles, enabling surface functionalization and materials diversification. In electronics and sensing, it is viewed as a starting point for developing conductive or optically active materials, and it is generally handled under applicable material regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 541.49
    methanol 831.16
    isopropanol 363.15
    water 1.25
    ethyl acetate 632.75
    n-propanol 543.55
    acetone 1061.64
    n-butanol 516.34
    acetonitrile 640.32
    DMF 1212.9
    toluene 324.68
    isobutanol 365.08
    1,4-dioxane 990.84
    methyl acetate 611.05
    THF 1480.21
    2-butanone 754.14
    n-pentanol 333.13
    sec-butanol 385.29
    n-hexane 331.24
    ethylene glycol 202.15
    NMP 1060.99
    cyclohexane 414.42
    DMSO 1249.4
    n-butyl acetate 604.58
    n-octanol 176.42
    chloroform 1731.86
    n-propyl acetate 487.06
    acetic acid 776.6
    dichloromethane 1354.11
    cyclohexanone 1089.4
    propylene glycol 220.6
    isopropyl acetate 356.73
    DMAc 681.9
    2-ethoxyethanol 464.53
    isopentanol 364.6
    n-heptane 212.07
    ethyl formate 419.41
    1,2-dichloroethane 984.39
    n-hexanol 414.69
    2-methoxyethanol 778.45
    isobutyl acetate 311.43
    tetrachloromethane 504.43
    n-pentyl acetate 301.2
    transcutol 1197.0
    n-heptanol 170.58
    ethylbenzene 157.65
    MIBK 334.22
    2-propoxyethanol 578.76
    tert-butanol 432.7
    MTBE 516.88
    2-butoxyethanol 299.13
    propionic acid 662.39
    o-xylene 165.05
    formic acid 294.6
    diethyl ether 817.15
    m-xylene 169.26
    p-xylene 203.24
    chlorobenzene 500.34
    dimethyl carbonate 248.42
    n-octane 56.9
    formamide 408.83
    cyclopentanone 1373.64
    2-pentanone 662.53
    anisole 307.75
    cyclopentyl methyl ether 775.52
    gamma-butyrolactone 1327.44
    1-methoxy-2-propanol 495.29
    pyridine 913.28
    3-pentanone 556.98
    furfural 1079.78
    n-dodecane 30.05
    diethylene glycol 432.53
    diisopropyl ether 213.69
    tert-amyl alcohol 378.23
    acetylacetone 585.91
    n-hexadecane 33.92
    acetophenone 293.63
    methyl propionate 530.97
    isopentyl acetate 435.69
    trichloroethylene 1598.31
    n-nonanol 149.04
    cyclohexanol 470.78
    benzyl alcohol 219.37
    2-ethylhexanol 279.67
    isooctanol 142.45
    dipropyl ether 527.11
    1,2-dichlorobenzene 422.55
    ethyl lactate 193.71
    propylene carbonate 663.47
    n-methylformamide 663.84
    2-pentanol 323.88
    n-pentane 237.78
    1-propoxy-2-propanol 459.56
    1-methoxy-2-propyl acetate 406.89
    2-(2-methoxypropoxy) propanol 248.48
    mesitylene 120.83
    ε-caprolactone 775.97
    p-cymene 125.63
    epichlorohydrin 1101.69
    1,1,1-trichloroethane 987.03
    2-aminoethanol 330.55
    morpholine-4-carbaldehyde 821.64
    sulfolane 1454.29
    2,2,4-trimethylpentane 82.91
    2-methyltetrahydrofuran 1006.21
    n-hexyl acetate 369.41
    isooctane 59.79
    2-(2-butoxyethoxy)ethanol 373.06
    sec-butyl acetate 294.09
    tert-butyl acetate 403.74
    decalin 114.18
    glycerin 332.62
    diglyme 710.09
    acrylic acid 676.51
    isopropyl myristate 140.36
    n-butyric acid 739.57
    acetyl acetate 436.04
    di(2-ethylhexyl) phthalate 125.87
    ethyl propionate 412.59
    nitromethane 1184.14
    1,2-diethoxyethane 528.59
    benzonitrile 371.73
    trioctyl phosphate 105.56
    1-bromopropane 743.4
    gamma-valerolactone 1240.69
    n-decanol 110.06
    triethyl phosphate 177.0
    4-methyl-2-pentanol 174.09
    propionitrile 605.85
    vinylene carbonate 623.34
    1,1,2-trichlorotrifluoroethane 935.05
    DMS 297.92
    cumene 111.38
    2-octanol 118.32
    2-hexanone 497.47
    octyl acetate 170.78
    limonene 215.14
    1,2-dimethoxyethane 831.22
    ethyl orthosilicate 187.06
    tributyl phosphate 139.71
    diacetone alcohol 385.23
    N,N-dimethylaniline 206.09
    acrylonitrile 706.16
    aniline 355.99
    1,3-propanediol 402.14
    bromobenzene 553.97
    dibromomethane 1045.31
    1,1,2,2-tetrachloroethane 1322.63
    2-methyl-cyclohexyl acetate 258.37
    tetrabutyl urea 173.25
    diisobutyl methanol 173.31
    2-phenylethanol 229.72
    styrene 232.65
    dioctyl adipate 198.23
    dimethyl sulfate 411.69
    ethyl butyrate 433.85
    methyl lactate 263.8
    butyl lactate 239.33
    diethyl carbonate 264.51
    propanediol butyl ether 274.55
    triethyl orthoformate 299.5
    p-tert-butyltoluene 124.85
    methyl 4-tert-butylbenzoate 232.21
    morpholine 1077.89
    tert-butylamine 345.06
    n-dodecanol 87.78
    dimethoxymethane 578.43
    ethylene carbonate 543.36
    cyrene 253.14
    2-ethoxyethyl acetate 357.52
    2-ethylhexyl acetate 391.7
    1,2,4-trichlorobenzene 467.51
    4-methylpyridine 693.72
    dibutyl ether 323.16
    2,6-dimethyl-4-heptanol 173.31
    DEF 637.58
    dimethyl isosorbide 402.24
    tetrachloroethylene 1050.58
    eugenol 222.07
    triacetin 337.84
    span 80 263.83
    1,4-butanediol 170.13
    1,1-dichloroethane 910.32
    2-methyl-1-pentanol 278.71
    methyl formate 510.76
    2-methyl-1-butanol 364.93
    n-decane 56.21
    butyronitrile 560.55
    3,7-dimethyl-1-octanol 185.5
    1-chlorooctane 168.44
    1-chlorotetradecane 64.62
    n-nonane 66.51
    undecane 38.6
    tert-butylcyclohexane 102.08
    cyclooctane 124.84
    cyclopentanol 514.54
    tetrahydropyran 1151.15
    tert-amyl methyl ether 380.23
    2,5,8-trioxanonane 427.28
    1-hexene 563.77
    2-isopropoxyethanol 307.87
    2,2,2-trifluoroethanol 296.91
    methyl butyrate 536.31

    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