2,4,6-Octatriyn-1-ol

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  • Identifiers

    CAS number
    13033-21-1

    Molecular formula
    C8H6O

    SMILES
    CC#CC#CC#CCO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 61.86%
    Floral 36.46%
    Spicy 25.37%
    Powdery 22.55%
    Dry 19.67%
    Warm 19.16%
    Metallic 17.95%
    Woody 17.94%
    Vanilla 17.11%
    Anisic 16.87%

     

    Flavor
    Bitter 79.4%
    Odorless 29.79%
    Bland 21.26%
    Nitrile 18.79%
    Sweet-like 16.78%
    Taco 16.25%
    Oriental 16.17%
    Cedarleaf 16.14%
    Rotten 16.14%
    Very strong 15.96%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    5.36 (weak acid)

    Molecular weight
    118.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    302°C

    Melting point expt.

    • 93 °C

    Flash point

    • 128.54 ˚C est.

  • Synonyms

    • 2,4,6-Octatriyn-1-ol
    • Octa-2,4,6-triyn-1-ol
    • 13033-21-1
    • RefChem:82069
    • SCHEMBL28824169
    • CHEBI:173439
    • DTXSID701315213
    • LMFA05000606
    • 13033-21-1

  • Applications

    2,4,6-Octatriyn-1-ol (CAS 13033-21-1) is commonly used as a reactive building block in organic synthesis for functional materials and polymers with polyynic architectures; it can act as a crosslinking/curing agent in coatings, inks, and adhesives due to its multiple alkyne groups enabling network formation via click-type chemistries; it serves as a versatile precursor for surface modification and functionalization of films and composites through azide–alkyne cycloaddition and related reactions; as a polyynyl alcohol, it provides a handle for preparing specialty polymers and optoelectronic materials with tailored properties; and it is used in research and development as a reactive intermediate in materials science, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1983.79
    methanol 1915.12
    isopropanol 1257.13
    water 1.84
    ethyl acetate 1443.59
    n-propanol 1440.34
    acetone 3009.27
    n-butanol 1126.25
    acetonitrile 1589.91
    DMF 4378.82
    toluene 423.36
    isobutanol 811.53
    1,4-dioxane 2734.63
    methyl acetate 1432.21
    THF 3178.99
    2-butanone 1497.78
    n-pentanol 679.04
    sec-butanol 901.81
    n-hexane 162.88
    ethylene glycol 884.21
    NMP 1630.18
    cyclohexane 237.23
    DMSO 3827.19
    n-butyl acetate 698.05
    n-octanol 267.09
    chloroform 1710.77
    n-propyl acetate 704.11
    acetic acid 1669.94
    dichloromethane 1679.58
    cyclohexanone 1308.96
    propylene glycol 842.28
    isopropyl acetate 622.71
    DMAc 1821.24
    2-ethoxyethanol 1481.89
    isopentanol 720.37
    n-heptane 93.76
    ethyl formate 846.59
    1,2-dichloroethane 1554.25
    n-hexanol 601.83
    2-methoxyethanol 3219.71
    isobutyl acetate 390.65
    tetrachloromethane 310.54
    n-pentyl acetate 332.26
    transcutol 2902.78
    n-heptanol 231.97
    ethylbenzene 187.11
    MIBK 526.34
    2-propoxyethanol 1193.13
    tert-butanol 1493.77
    MTBE 1110.34
    2-butoxyethanol 555.15
    propionic acid 1077.71
    o-xylene 189.55
    formic acid 749.84
    diethyl ether 1645.17
    m-xylene 224.87
    p-xylene 194.2
    chlorobenzene 487.78
    dimethyl carbonate 720.24
    n-octane 40.51
    formamide 1649.01
    cyclopentanone 1841.3
    2-pentanone 1227.88
    anisole 607.64
    cyclopentyl methyl ether 1163.4
    gamma-butyrolactone 1921.68
    1-methoxy-2-propanol 1829.23
    pyridine 1506.26
    3-pentanone 816.84
    furfural 1570.28
    n-dodecane 31.29
    diethylene glycol 1147.44
    diisopropyl ether 314.0
    tert-amyl alcohol 985.87
    acetylacetone 1266.91
    n-hexadecane 35.57
    acetophenone 421.34
    methyl propionate 1256.21
    isopentyl acetate 500.52
    trichloroethylene 2414.4
    n-nonanol 226.23
    cyclohexanol 749.94
    benzyl alcohol 456.2
    2-ethylhexanol 306.26
    isooctanol 183.22
    dipropyl ether 528.59
    1,2-dichlorobenzene 379.38
    ethyl lactate 347.17
    propylene carbonate 852.42
    n-methylformamide 2162.44
    2-pentanol 671.87
    n-pentane 172.44
    1-propoxy-2-propanol 699.44
    1-methoxy-2-propyl acetate 674.69
    2-(2-methoxypropoxy) propanol 435.9
    mesitylene 140.06
    ε-caprolactone 1021.86
    p-cymene 102.14
    epichlorohydrin 2264.55
    1,1,1-trichloroethane 1143.13
    2-aminoethanol 1173.46
    morpholine-4-carbaldehyde 2031.74
    sulfolane 2007.22
    2,2,4-trimethylpentane 66.09
    2-methyltetrahydrofuran 1872.62
    n-hexyl acetate 492.71
    isooctane 62.07
    2-(2-butoxyethoxy)ethanol 743.44
    sec-butyl acetate 390.06
    tert-butyl acetate 687.92
    decalin 80.65
    glycerin 1148.94
    diglyme 1566.47
    acrylic acid 1022.88
    isopropyl myristate 184.29
    n-butyric acid 1234.04
    acetyl acetate 736.61
    di(2-ethylhexyl) phthalate 139.75
    ethyl propionate 585.21
    nitromethane 3201.54
    1,2-diethoxyethane 903.54
    benzonitrile 492.76
    trioctyl phosphate 124.47
    1-bromopropane 812.69
    gamma-valerolactone 2183.77
    n-decanol 170.84
    triethyl phosphate 198.99
    4-methyl-2-pentanol 305.14
    propionitrile 1030.9
    vinylene carbonate 842.47
    1,1,2-trichlorotrifluoroethane 1880.33
    DMS 473.13
    cumene 114.77
    2-octanol 173.64
    2-hexanone 681.61
    octyl acetate 237.41
    limonene 174.89
    1,2-dimethoxyethane 2332.39
    ethyl orthosilicate 212.98
    tributyl phosphate 170.96
    diacetone alcohol 854.11
    N,N-dimethylaniline 330.88
    acrylonitrile 1344.57
    aniline 716.78
    1,3-propanediol 1522.36
    bromobenzene 498.0
    dibromomethane 1083.63
    1,1,2,2-tetrachloroethane 1872.63
    2-methyl-cyclohexyl acetate 255.91
    tetrabutyl urea 227.31
    diisobutyl methanol 198.26
    2-phenylethanol 366.7
    styrene 307.21
    dioctyl adipate 246.53
    dimethyl sulfate 1028.05
    ethyl butyrate 438.94
    methyl lactate 660.74
    butyl lactate 286.86
    diethyl carbonate 313.73
    propanediol butyl ether 518.14
    triethyl orthoformate 327.11
    p-tert-butyltoluene 113.71
    methyl 4-tert-butylbenzoate 321.56
    morpholine 3315.6
    tert-butylamine 851.85
    n-dodecanol 135.24
    dimethoxymethane 2439.76
    ethylene carbonate 717.31
    cyrene 382.86
    2-ethoxyethyl acetate 556.8
    2-ethylhexyl acetate 384.95
    1,2,4-trichlorobenzene 463.2
    4-methylpyridine 1136.8
    dibutyl ether 405.96
    2,6-dimethyl-4-heptanol 198.26
    DEF 1458.68
    dimethyl isosorbide 634.68
    tetrachloroethylene 1174.96
    eugenol 364.39
    triacetin 444.49
    span 80 392.14
    1,4-butanediol 493.34
    1,1-dichloroethane 1291.87
    2-methyl-1-pentanol 481.63
    methyl formate 1434.83
    2-methyl-1-butanol 690.52
    n-decane 51.63
    butyronitrile 925.55
    3,7-dimethyl-1-octanol 251.45
    1-chlorooctane 194.54
    1-chlorotetradecane 79.38
    n-nonane 54.82
    undecane 39.08
    tert-butylcyclohexane 83.46
    cyclooctane 76.5
    cyclopentanol 875.27
    tetrahydropyran 2223.74
    tert-amyl methyl ether 732.41
    2,5,8-trioxanonane 879.08
    1-hexene 452.72
    2-isopropoxyethanol 761.29
    2,2,2-trifluoroethanol 510.4
    methyl butyrate 775.53

    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