6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate

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  • Identifiers

    CAS number
    29171-21-9

    Molecular formula
    C12H18O2

    SMILES
    CC(=CCCC(C)(C#C)OC(=O)C)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 67.6%
    Citrus 60.06%
    Floral 58.38%
    Sweet 58.12%
    Fresh 51.25%
    Herbal 44.01%
    Bergamot 41.16%
    Dry 41.07%
    Lemon 40.74%
    Green 37.5%

     

    Flavor
    Woody 55.23%
    Bergamot 42.26%
    Lavender 38.63%
    Herbal 36.44%
    Citrus 35.87%
    Floral 34.91%
    Fruity 34.08%
    Sweet 33.93%
    Tropical 30.21%
    Green 29.09%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.08 (weak base)

    Molecular weight
    194.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    222°C

    Flash point

    • 91.64 ˚C est.

  • Synonyms

    • 29171-21-9
    • Dehydrolinalyl acetate
    • Dehydrolinalool acetate
    • 6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate
    • EINECS 249-483-1
    • 6-Octen-1-yn-3-ol, 3,7-dimethyl-, acetate
    • BRN 1776792
    • AI3-25075
    • 3,7-Dimethyl-6-octen-1-yn-3-ol, acetate
    • DTXSID00865474
    • 4-02-00-00208 (Beilstein Handbook Reference)
    • RefChem:105187
    • DTXCID80813877
    • 3,7-Dimethyloct-6-en-1-yn-3-yl acetate
    • 6-Octen-1-yn-3-ol,3,7-dimethyl-, 3-acetate
    • SCHEMBL16229052
    • JNVHVDDAOGRVDT-UHFFFAOYSA-N
    • BB_NC-01286
    • BBL029466
    • MFCD01755233
    • STL008535
    • AKOS006279045
    • VS-09248
    • CS-0359702
    • NS00050542
    • (1-ethynyl-1,5-dimethyl-hex-4-enyl) acetate
    • 29171-21-9

  • Applications

    6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-acetate (CAS 29171-21-9) is primarily used as an intermediate in organic synthesis and as a fragrance intermediate in perfumery, where the acetate group supports ester formation and aroma development; it also serves as a precursor for specialty polymers and coatings (functional monomer or crosslinking agent), and as a scaffold in pharmaceutical and agrochemical research for library synthesis; in materials science it provides alkyne functionality suitable for click-chemistry based formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1376.74
    methanol 1926.23
    isopropanol 977.67
    water 15.21
    ethyl acetate 611.23
    n-propanol 870.73
    acetone 852.43
    n-butanol 808.9
    acetonitrile 615.07
    DMF 1489.03
    toluene 270.64
    isobutanol 593.17
    1,4-dioxane 1264.46
    methyl acetate 567.39
    THF 1343.99
    2-butanone 587.51
    n-pentanol 539.28
    sec-butanol 728.12
    n-hexane 167.09
    ethylene glycol 455.95
    NMP 1211.08
    cyclohexane 170.48
    DMSO 840.41
    n-butyl acetate 364.86
    n-octanol 323.14
    chloroform 1512.82
    n-propyl acetate 315.72
    acetic acid 1090.92
    dichloromethane 1119.35
    cyclohexanone 838.11
    propylene glycol 557.78
    isopropyl acetate 391.69
    DMAc 1391.87
    2-ethoxyethanol 725.77
    isopentanol 592.71
    n-heptane 69.7
    ethyl formate 429.62
    1,2-dichloroethane 599.25
    n-hexanol 619.2
    2-methoxyethanol 1343.85
    isobutyl acetate 228.54
    tetrachloromethane 216.34
    n-pentyl acetate 287.98
    transcutol 1663.3
    n-heptanol 248.03
    ethylbenzene 182.94
    MIBK 331.66
    2-propoxyethanol 882.86
    tert-butanol 993.75
    MTBE 662.95
    2-butoxyethanol 409.41
    propionic acid 675.34
    o-xylene 183.37
    formic acid 691.75
    diethyl ether 686.11
    m-xylene 221.04
    p-xylene 217.8
    chlorobenzene 321.39
    dimethyl carbonate 282.03
    n-octane 33.22
    formamide 657.13
    cyclopentanone 749.4
    2-pentanone 525.05
    anisole 380.66
    cyclopentyl methyl ether 649.77
    gamma-butyrolactone 883.19
    1-methoxy-2-propanol 931.8
    pyridine 511.68
    3-pentanone 406.55
    furfural 789.73
    n-dodecane 31.23
    diethylene glycol 747.15
    diisopropyl ether 198.37
    tert-amyl alcohol 761.8
    acetylacetone 597.73
    n-hexadecane 33.78
    acetophenone 319.27
    methyl propionate 493.61
    isopentyl acetate 332.53
    trichloroethylene 979.92
    n-nonanol 264.12
    cyclohexanol 691.46
    benzyl alcohol 305.82
    2-ethylhexanol 281.55
    isooctanol 184.94
    dipropyl ether 276.78
    1,2-dichlorobenzene 314.56
    ethyl lactate 235.48
    propylene carbonate 567.01
    n-methylformamide 725.66
    2-pentanol 524.06
    n-pentane 141.03
    1-propoxy-2-propanol 503.25
    1-methoxy-2-propyl acetate 416.98
    2-(2-methoxypropoxy) propanol 437.11
    mesitylene 136.12
    ε-caprolactone 760.61
    p-cymene 99.53
    epichlorohydrin 844.4
    1,1,1-trichloroethane 608.41
    2-aminoethanol 742.28
    morpholine-4-carbaldehyde 1201.17
    sulfolane 858.27
    2,2,4-trimethylpentane 61.32
    2-methyltetrahydrofuran 961.67
    n-hexyl acetate 510.47
    isooctane 42.53
    2-(2-butoxyethoxy)ethanol 573.99
    sec-butyl acetate 246.65
    tert-butyl acetate 430.53
    decalin 82.46
    glycerin 666.76
    diglyme 897.85
    acrylic acid 541.46
    isopropyl myristate 171.72
    n-butyric acid 773.21
    acetyl acetate 446.95
    di(2-ethylhexyl) phthalate 177.93
    ethyl propionate 317.81
    nitromethane 1231.77
    1,2-diethoxyethane 476.13
    benzonitrile 340.93
    trioctyl phosphate 135.81
    1-bromopropane 451.5
    gamma-valerolactone 1158.18
    n-decanol 187.5
    triethyl phosphate 154.19
    4-methyl-2-pentanol 265.0
    propionitrile 442.86
    vinylene carbonate 536.39
    1,1,2-trichlorotrifluoroethane 785.58
    DMS 369.74
    cumene 129.52
    2-octanol 190.76
    2-hexanone 364.0
    octyl acetate 230.96
    limonene 168.99
    1,2-dimethoxyethane 1004.4
    ethyl orthosilicate 160.35
    tributyl phosphate 169.02
    diacetone alcohol 525.64
    N,N-dimethylaniline 295.03
    acrylonitrile 484.12
    aniline 351.81
    1,3-propanediol 807.15
    bromobenzene 311.07
    dibromomethane 756.33
    1,1,2,2-tetrachloroethane 928.01
    2-methyl-cyclohexyl acetate 246.81
    tetrabutyl urea 227.38
    diisobutyl methanol 138.05
    2-phenylethanol 318.0
    styrene 208.37
    dioctyl adipate 238.25
    dimethyl sulfate 415.33
    ethyl butyrate 255.45
    methyl lactate 358.71
    butyl lactate 257.77
    diethyl carbonate 196.21
    propanediol butyl ether 513.57
    triethyl orthoformate 212.63
    p-tert-butyltoluene 102.47
    methyl 4-tert-butylbenzoate 315.23
    morpholine 1412.62
    tert-butylamine 603.26
    n-dodecanol 139.78
    dimethoxymethane 837.82
    ethylene carbonate 470.25
    cyrene 382.53
    2-ethoxyethyl acetate 395.37
    2-ethylhexyl acetate 271.75
    1,2,4-trichlorobenzene 371.45
    4-methylpyridine 598.96
    dibutyl ether 278.94
    2,6-dimethyl-4-heptanol 138.05
    DEF 645.09
    dimethyl isosorbide 574.71
    tetrachloroethylene 593.22
    eugenol 328.24
    triacetin 460.65
    span 80 389.49
    1,4-butanediol 352.59
    1,1-dichloroethane 683.31
    2-methyl-1-pentanol 430.97
    methyl formate 551.3
    2-methyl-1-butanol 565.35
    n-decane 51.0
    butyronitrile 522.54
    3,7-dimethyl-1-octanol 261.95
    1-chlorooctane 185.03
    1-chlorotetradecane 75.45
    n-nonane 51.52
    undecane 38.75
    tert-butylcyclohexane 81.87
    cyclooctane 56.7
    cyclopentanol 647.33
    tetrahydropyran 1048.47
    tert-amyl methyl ether 494.5
    2,5,8-trioxanonane 625.51
    1-hexene 361.19
    2-isopropoxyethanol 465.77
    2,2,2-trifluoroethanol 379.04
    methyl butyrate 391.35

    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