1-Octyn-3-ol

Overview IFRA Request a quote

  • Identifiers

    CAS number
    818-72-4

    Molecular formula
    C8H14O

    SMILES
    CCCCCC(C#C)O

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Green 63.22%
    Fatty 46.56%
    Oily 44.64%
    Floral 42.08%
    Earthy 41.64%
    Violet 38.18%
    Mushroom 34.89%
    Fruity 34.23%
    Herbal 33.23%
    Metallic 32.98%

     

    Flavor
    Bitter 35.86%
    Mild 26.04%
    Odorless 24.81%
    Sulfurous 21.82%
    Yeasty 19.9%
    Bloody 19.48%
    Cedarleaf 19.46%
    Herbal 19.42%
    Glue 19.39%
    Nitrile 19.34%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.04 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    186°C

    Flash point

    • 64.57 ˚C est.

  • Synonyms

    • 1-OCTYN-3-OL
    • 818-72-4
    • Oct-1-yne-3-ol
    • 3-hydroxyoct-1-yne
    • EINECS 212-455-4
    • EINECS 253-713-6
    • DG52FEN1K1
    • (1)-Oct-1-yn-3-ol
    • BRN 1098642
    • 1-ethynyl-1-hexanol
    • DTXSID7022124
    • (rs)-1-octyn-3-ol
    • DTXCID602124
    • 3-01-00-01996 (Beilstein Handbook Reference)
    • Oct1yne3ol
    • (1)Oct1yn3ol
    • RefChem:435221
    • (+-)-1-OCTYN-3-OL
    • oct-1-yn-3-ol
    • 1-Octyne-3-ol
    • MFCD00004588
    • UNII-DG52FEN1K1
    • rac-1-octyn-3-ol
    • oct-1 yn-3 ol
    • 1-Octyn-3-ol, 96%
    • SCHEMBL134483
    • SCHEMBL7938129
    • CHEMBL3182633
    • SCHEMBL19614286
    • VUGRNZHKYVHZSN-UHFFFAOYSA-
    • Tox21_202873
    • SBB009107
    • (+/-)-1-OCTYN-3-OL
    • AKOS009157934
    • CS-W011154
    • SB44785
    • SB44879
    • NCGC00260419-01
    • AS-76833
    • CAS-818-72-4
    • SY029457
    • DB-068650
    • DB-068651
    • NS00038159
    • NS00088992
    • O0196
    • ST51028405
    • D91830
    • F322003
    • Q27276380
    • (S)-1-Octyn-3-ol [w Side-chain unit for PG Synthesis]
    • InChI=1/C8H14O/c1-3-5-6-7-8(9)4-2/h2,8-9H,3,5-7H2,1H3
    • 818-72-4

  • Applications

    1-Octyn-3-ol is a terminal alkyne–OH-containing building block that is primarily used as an alkyne-functionalized intermediate in organic synthesis. It serves as an intermediate for the preparation of pharmaceutical and agrochemical compounds and as a precursor for fragrance and cosmetic ingredients. The terminal alkyne and hydroxyl functionality enable it to participate in click-type and other coupling reactions, making it useful in polymer and materials contexts as a reactive monomer or crosslinking handle. It is also employed in research to explore alkyne chemistry and to generate more complex molecules via click reactions. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7234.43
    methanol 8383.95
    isopropanol 4557.68
    water 2.54
    ethyl acetate 1915.17
    n-propanol 4611.13
    acetone 3935.58
    n-butanol 4497.89
    acetonitrile 1859.61
    DMF 2406.03
    toluene 254.15
    isobutanol 2712.84
    1,4-dioxane 2676.45
    methyl acetate 1295.31
    THF 4168.55
    2-butanone 1802.89
    n-pentanol 2057.29
    sec-butanol 2526.21
    n-hexane 328.76
    ethylene glycol 1135.57
    NMP 1023.48
    cyclohexane 463.78
    DMSO 3795.05
    n-butyl acetate 1684.17
    n-octanol 494.77
    chloroform 2156.86
    n-propyl acetate 1108.45
    acetic acid 3283.72
    dichloromethane 1945.44
    cyclohexanone 2292.68
    propylene glycol 1260.35
    isopropyl acetate 872.29
    DMAc 779.65
    2-ethoxyethanol 1720.93
    isopentanol 2312.85
    n-heptane 267.55
    ethyl formate 1426.89
    1,2-dichloroethane 1383.32
    n-hexanol 2404.64
    2-methoxyethanol 4017.68
    isobutyl acetate 554.0
    tetrachloromethane 410.6
    n-pentyl acetate 610.69
    transcutol 3200.3
    n-heptanol 623.68
    ethylbenzene 135.74
    MIBK 738.32
    2-propoxyethanol 2294.53
    tert-butanol 3024.23
    MTBE 1448.8
    2-butoxyethanol 940.38
    propionic acid 2132.55
    o-xylene 138.09
    formic acid 1177.07
    diethyl ether 2277.04
    m-xylene 163.38
    p-xylene 175.38
    chlorobenzene 439.0
    dimethyl carbonate 241.87
    n-octane 66.54
    formamide 1460.44
    cyclopentanone 2245.16
    2-pentanone 1921.31
    anisole 343.49
    cyclopentyl methyl ether 1412.83
    gamma-butyrolactone 2206.75
    1-methoxy-2-propanol 2456.8
    pyridine 1380.09
    3-pentanone 812.71
    furfural 1327.71
    n-dodecane 34.83
    diethylene glycol 1527.32
    diisopropyl ether 406.21
    tert-amyl alcohol 1666.29
    acetylacetone 1182.27
    n-hexadecane 38.43
    acetophenone 324.85
    methyl propionate 1005.67
    isopentyl acetate 1011.98
    trichloroethylene 1956.69
    n-nonanol 377.32
    cyclohexanol 1889.69
    benzyl alcohol 388.0
    2-ethylhexanol 902.85
    isooctanol 417.8
    dipropyl ether 1218.47
    1,2-dichlorobenzene 348.46
    ethyl lactate 346.13
    propylene carbonate 995.59
    n-methylformamide 2138.83
    2-pentanol 2069.97
    n-pentane 328.41
    1-propoxy-2-propanol 1602.6
    1-methoxy-2-propyl acetate 816.76
    2-(2-methoxypropoxy) propanol 467.23
    mesitylene 113.46
    ε-caprolactone 1507.18
    p-cymene 138.19
    epichlorohydrin 1932.46
    1,1,1-trichloroethane 962.99
    2-aminoethanol 2189.82
    morpholine-4-carbaldehyde 1283.11
    sulfolane 1703.33
    2,2,4-trimethylpentane 78.42
    2-methyltetrahydrofuran 2574.15
    n-hexyl acetate 709.08
    isooctane 76.1
    2-(2-butoxyethoxy)ethanol 857.63
    sec-butyl acetate 508.72
    tert-butyl acetate 709.18
    decalin 87.91
    glycerin 1255.3
    diglyme 1583.16
    acrylic acid 1362.65
    isopropyl myristate 212.17
    n-butyric acid 3446.58
    acetyl acetate 700.64
    di(2-ethylhexyl) phthalate 177.23
    ethyl propionate 627.27
    nitromethane 3365.63
    1,2-diethoxyethane 1183.39
    benzonitrile 555.57
    trioctyl phosphate 176.42
    1-bromopropane 1056.9
    gamma-valerolactone 2406.53
    n-decanol 251.03
    triethyl phosphate 210.73
    4-methyl-2-pentanol 677.33
    propionitrile 1675.53
    vinylene carbonate 861.7
    1,1,2-trichlorotrifluoroethane 1291.5
    DMS 342.3
    cumene 101.45
    2-octanol 367.34
    2-hexanone 1105.66
    octyl acetate 278.88
    limonene 294.88
    1,2-dimethoxyethane 2217.76
    ethyl orthosilicate 234.4
    tributyl phosphate 211.1
    diacetone alcohol 838.8
    N,N-dimethylaniline 199.45
    acrylonitrile 1514.25
    aniline 531.75
    1,3-propanediol 2992.08
    bromobenzene 379.03
    dibromomethane 1400.47
    1,1,2,2-tetrachloroethane 1502.7
    2-methyl-cyclohexyl acetate 406.8
    tetrabutyl urea 248.38
    diisobutyl methanol 412.02
    2-phenylethanol 470.04
    styrene 192.83
    dioctyl adipate 295.88
    dimethyl sulfate 332.5
    ethyl butyrate 866.14
    methyl lactate 455.42
    butyl lactate 469.49
    diethyl carbonate 421.73
    propanediol butyl ether 828.55
    triethyl orthoformate 496.07
    p-tert-butyltoluene 132.17
    methyl 4-tert-butylbenzoate 291.01
    morpholine 3581.24
    tert-butylamine 1749.77
    n-dodecanol 182.23
    dimethoxymethane 1308.75
    ethylene carbonate 843.59
    cyrene 351.8
    2-ethoxyethyl acetate 696.85
    2-ethylhexyl acetate 722.66
    1,2,4-trichlorobenzene 355.56
    4-methylpyridine 1034.09
    dibutyl ether 633.91
    2,6-dimethyl-4-heptanol 412.02
    DEF 1386.9
    dimethyl isosorbide 627.57
    tetrachloroethylene 1222.74
    eugenol 345.52
    triacetin 455.76
    span 80 529.19
    1,4-butanediol 878.04
    1,1-dichloroethane 1429.51
    2-methyl-1-pentanol 1054.05
    methyl formate 1150.51
    2-methyl-1-butanol 1897.45
    n-decane 70.39
    butyronitrile 2437.4
    3,7-dimethyl-1-octanol 406.05
    1-chlorooctane 241.18
    1-chlorotetradecane 79.04
    n-nonane 77.68
    undecane 46.67
    tert-butylcyclohexane 83.05
    cyclooctane 99.74
    cyclopentanol 2180.74
    tetrahydropyran 3684.3
    tert-amyl methyl ether 747.49
    2,5,8-trioxanonane 829.58
    1-hexene 958.78
    2-isopropoxyethanol 943.64
    2,2,2-trifluoroethanol 608.91
    methyl butyrate 1065.8

    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