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

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  • Identifiers

    CAS number
    65416-30-0

    Molecular formula
    C13H20O2

    SMILES
    CCC(=O)OC(C)(CCC=C(C)C)C#C

    Safety labels

  • Odor profile

    Fragrance
    Woody 60.47%
    Sweet 56.91%
    Floral 53.24%
    Citrus 49.79%
    Dry 43.9%
    Fruity 40.73%
    Fresh 40.32%
    Herbal 35.18%
    Bergamot 34.87%
    Violet 33.49%

     

    Flavor
    Fruity 45.89%
    Woody 41.37%
    Bergamot 37.94%
    Bitter 32.48%
    Herbal 31.79%
    Lavender 29.24%
    Tropical 26.51%
    Berry 26.16%
    Citrus 25.64%
    Sweet 24.89%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.22 (weak base)

    Molecular weight
    208.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 98.45 ˚C est.

  • Synonyms

    • 6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-propanoate
    • 6-Octen-1-yn-3-ol, 3,7-dimethyl-, propanoate
    • 65416-30-0
    • DTXSID60886766
    • RefChem:105188
    • DTXCID101026086
    • 3,7-dimethyloct-6-en-1-yn-3-yl propionate
    • 3,7-dimethyloct-6-en-1-yn-3-yl propanoate
    • VFZVKWGNULCLCW-UHFFFAOYSA-N
    • 65416-30-0

  • Applications

    6-Octen-1-yn-3-ol, 3,7-dimethyl-, 3-propanoate (CAS 65416-30-0) is primarily used as a synthetic intermediate in fragrance and flavor chemistry, where it serves as a building block for aroma esters and related fragrance compounds; in cosmetics and personal care, it is frequently evaluated as a fragrance precursor incorporated into complex formulations; in industrial manufacturing, it functions as a specialty intermediate for ester synthesis and other organic-chemical building blocks; in polymers/plastics and coatings/inks, it can act as a reactive intermediate to introduce ester functionality in tailored materials; and in pharmaceutical development, it is considered as a potential synthetic building block for small-molecule libraries, with usage governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1583.11
    methanol 2217.41
    isopropanol 1169.73
    water 4.22
    ethyl acetate 889.32
    n-propanol 1097.4
    acetone 1172.68
    n-butanol 1115.45
    acetonitrile 891.99
    DMF 1666.67
    toluene 479.63
    isobutanol 854.36
    1,4-dioxane 1483.87
    methyl acetate 758.37
    THF 1541.2
    2-butanone 892.26
    n-pentanol 858.86
    sec-butanol 1056.54
    n-hexane 285.51
    ethylene glycol 333.67
    NMP 1383.14
    cyclohexane 304.42
    DMSO 1127.0
    n-butyl acetate 712.92
    n-octanol 501.04
    chloroform 2769.84
    n-propyl acetate 574.62
    acetic acid 1176.89
    dichloromethane 2058.08
    cyclohexanone 1401.96
    propylene glycol 460.04
    isopropyl acetate 618.68
    DMAc 1635.62
    2-ethoxyethanol 905.14
    isopentanol 920.5
    n-heptane 110.34
    ethyl formate 592.79
    1,2-dichloroethane 1046.47
    n-hexanol 904.12
    2-methoxyethanol 1322.2
    isobutyl acetate 415.9
    tetrachloromethane 377.46
    n-pentyl acetate 527.95
    transcutol 2032.44
    n-heptanol 404.87
    ethylbenzene 342.57
    MIBK 538.4
    2-propoxyethanol 1039.89
    tert-butanol 1395.61
    MTBE 1033.15
    2-butoxyethanol 580.04
    propionic acid 777.99
    o-xylene 321.66
    formic acid 524.21
    diethyl ether 1009.84
    m-xylene 356.49
    p-xylene 443.88
    chlorobenzene 594.89
    dimethyl carbonate 328.45
    n-octane 60.51
    formamide 606.59
    cyclopentanone 1158.14
    2-pentanone 821.2
    anisole 604.57
    cyclopentyl methyl ether 840.34
    gamma-butyrolactone 1242.08
    1-methoxy-2-propanol 984.97
    pyridine 819.08
    3-pentanone 623.99
    furfural 1059.45
    n-dodecane 52.05
    diethylene glycol 755.41
    diisopropyl ether 307.33
    tert-amyl alcohol 1147.14
    acetylacetone 863.94
    n-hexadecane 57.03
    acetophenone 556.68
    methyl propionate 608.72
    isopentyl acetate 633.06
    trichloroethylene 1827.23
    n-nonanol 398.11
    cyclohexanol 1019.28
    benzyl alcohol 496.85
    2-ethylhexanol 455.96
    isooctanol 315.81
    dipropyl ether 425.92
    1,2-dichlorobenzene 581.97
    ethyl lactate 315.42
    propylene carbonate 833.82
    n-methylformamide 780.18
    2-pentanol 808.79
    n-pentane 206.56
    1-propoxy-2-propanol 673.25
    1-methoxy-2-propyl acetate 598.84
    2-(2-methoxypropoxy) propanol 538.17
    mesitylene 231.67
    ε-caprolactone 1202.01
    p-cymene 184.3
    epichlorohydrin 1203.6
    1,1,1-trichloroethane 1107.56
    2-aminoethanol 644.44
    morpholine-4-carbaldehyde 1371.68
    sulfolane 1232.82
    2,2,4-trimethylpentane 100.38
    2-methyltetrahydrofuran 1286.73
    n-hexyl acetate 816.0
    isooctane 71.2
    2-(2-butoxyethoxy)ethanol 751.56
    sec-butyl acetate 431.86
    tert-butyl acetate 670.12
    decalin 136.99
    glycerin 544.3
    diglyme 1203.41
    acrylic acid 632.39
    isopropyl myristate 274.87
    n-butyric acid 1095.38
    acetyl acetate 631.87
    di(2-ethylhexyl) phthalate 260.65
    ethyl propionate 482.23
    nitromethane 1417.72
    1,2-diethoxyethane 739.49
    benzonitrile 604.04
    trioctyl phosphate 207.36
    1-bromopropane 845.35
    gamma-valerolactone 1512.95
    n-decanol 274.3
    triethyl phosphate 242.9
    4-methyl-2-pentanol 411.06
    propionitrile 705.37
    vinylene carbonate 826.51
    1,1,2-trichlorotrifluoroethane 1018.62
    DMS 537.2
    cumene 238.73
    2-octanol 333.54
    2-hexanone 663.87
    octyl acetate 363.48
    limonene 290.49
    1,2-dimethoxyethane 1276.12
    ethyl orthosilicate 251.55
    tributyl phosphate 259.08
    diacetone alcohol 700.7
    N,N-dimethylaniline 450.75
    acrylonitrile 728.91
    aniline 498.23
    1,3-propanediol 839.67
    bromobenzene 652.65
    dibromomethane 1432.46
    1,1,2,2-tetrachloroethane 1650.13
    2-methyl-cyclohexyl acetate 411.98
    tetrabutyl urea 323.4
    diisobutyl methanol 230.35
    2-phenylethanol 484.08
    styrene 404.41
    dioctyl adipate 368.27
    dimethyl sulfate 502.23
    ethyl butyrate 464.47
    methyl lactate 392.73
    butyl lactate 412.93
    diethyl carbonate 337.57
    propanediol butyl ether 668.63
    triethyl orthoformate 343.72
    p-tert-butyltoluene 186.07
    methyl 4-tert-butylbenzoate 479.71
    morpholine 1645.01
    tert-butylamine 889.32
    n-dodecanol 206.22
    dimethoxymethane 868.45
    ethylene carbonate 706.43
    cyrene 501.42
    2-ethoxyethyl acetate 621.71
    2-ethylhexyl acetate 509.37
    1,2,4-trichlorobenzene 652.47
    4-methylpyridine 1001.46
    dibutyl ether 476.46
    2,6-dimethyl-4-heptanol 230.35
    DEF 954.27
    dimethyl isosorbide 750.64
    tetrachloroethylene 1055.49
    eugenol 482.23
    triacetin 663.88
    span 80 519.32
    1,4-butanediol 426.28
    1,1-dichloroethane 1220.02
    2-methyl-1-pentanol 743.06
    methyl formate 599.0
    2-methyl-1-butanol 864.95
    n-decane 88.85
    butyronitrile 913.01
    3,7-dimethyl-1-octanol 412.56
    1-chlorooctane 318.74
    1-chlorotetradecane 122.41
    n-nonane 90.95
    undecane 65.47
    tert-butylcyclohexane 130.96
    cyclooctane 95.54
    cyclopentanol 866.35
    tetrahydropyran 1487.35
    tert-amyl methyl ether 759.03
    2,5,8-trioxanonane 796.47
    1-hexene 657.49
    2-isopropoxyethanol 647.67
    2,2,2-trifluoroethanol 392.54
    methyl butyrate 671.09

    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