cis-3-Hexenyl 2-octynoate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    68698-58-8

    Molecular formula
    C14H22O2

    SMILES
    CCCCCC#CC(=O)OCC/C=C\CC

  • Odor profile

    Fragrance
    Green 94.26%
    Violet 65.17%
    Leafy 54.78%
    Waxy 48.08%
    Melon 46.11%
    Cucumber 43.49%
    Floral 40.35%
    Vegetable 38.93%
    Fatty 38.51%
    Tropical 38.1%

     

    Flavor
    Herbal 35.83%
    Green 33.4%
    Fruity 31.53%
    Oily 26.13%
    Waxy 25.39%
    Tropical 21.79%
    Spicy 21.24%
    Fatty 20.48%
    Pear skin 19.9%
    Warm 19.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.9

    pKa est.
    6.29 (neutral)

    Molecular weight
    222.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    280°C

    Flash point

    • 134.23 ˚C est.

  • Synonyms

    • 68698-58-8
    • cis-3-Hexenyl 2-octynoate
    • cis-3-Hexen-1-yl 2-Octynoate
    • [(Z)-hex-3-enyl] oct-2-ynoate
    • cis-3-Hexen-1-yl 2-Octynoate ,
    • cis-3-Hexenyl heptine carbonate
    • (3Z)-HEX-3-EN-1-YL OCT-2-YNOATE
    • 2-Octynoic Acid cis-3-Hexen-1-yl Ester
    • 2-Octynoic acid, (3Z)-3-hexenyl ester
    • 2-Octynoic acid, (3Z)-3-hexen-1-yl ester
    • 2-Octynoic acid, 3-hexenyl ester, (Z)-
    • DTXSID10887485
    • (Z)-Hex-3-en-1-yl oct-2-ynoate
    • AKOS015837608
    • NS00061655
    • O0255

  • Applications

    cis-3-Hexenyl 2-octynoate (CAS 68698-58-8) is primarily used as a fragrance ingredient with a green, fresh note and is commonly employed in perfumery and cosmetics, both as a scent component and as a synthetic intermediate for more complex aroma compounds. In cosmetics and personal care, it may be included in lotions, creams, cleansers, and shampoos to impart fragrance. In household products and coatings/inks, it may serve as an odorant to provide a pleasant scent in cleaners, surface-care products, or scented packaging. It may also function as a fragrance fixative in certain formulations, helping to modulate evaporation and extend fragrance longevity. In fragrance research and development, it can be evaluated as a building block for the synthesis of more elaborate aroma compounds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9362.3
    methanol 11603.8
    isopropanol 5098.07
    water 0.38
    ethyl acetate 11709.05
    n-propanol 5980.11
    acetone 18915.5
    n-butanol 5131.08
    acetonitrile 9457.0
    DMF 20696.08
    toluene 3538.76
    isobutanol 3947.78
    1,4-dioxane 6868.14
    methyl acetate 7054.41
    THF 12634.08
    2-butanone 10590.4
    n-pentanol 2942.59
    sec-butanol 4052.47
    n-hexane 678.43
    ethylene glycol 1213.65
    NMP 12468.61
    cyclohexane 1215.77
    DMSO 28063.42
    n-butyl acetate 4547.86
    n-octanol 709.48
    chloroform 12029.17
    n-propyl acetate 4611.87
    acetic acid 6214.47
    dichloromethane 17688.71
    cyclohexanone 13829.4
    propylene glycol 1692.03
    isopropyl acetate 5451.2
    DMAc 9185.15
    2-ethoxyethanol 4115.08
    isopentanol 3672.42
    n-heptane 197.13
    ethyl formate 4047.17
    1,2-dichloroethane 16975.34
    n-hexanol 2246.59
    2-methoxyethanol 9678.77
    isobutyl acetate 1968.84
    tetrachloromethane 1496.32
    n-pentyl acetate 2483.18
    transcutol 13746.56
    n-heptanol 743.09
    ethylbenzene 1151.15
    MIBK 4094.92
    2-propoxyethanol 3767.17
    tert-butanol 4735.77
    MTBE 5165.8
    2-butoxyethanol 1722.39
    propionic acid 4219.43
    o-xylene 1424.94
    formic acid 2003.26
    diethyl ether 8131.6
    m-xylene 1887.91
    p-xylene 1303.91
    chlorobenzene 4627.72
    dimethyl carbonate 2820.72
    n-octane 77.87
    formamide 4759.13
    cyclopentanone 14387.01
    2-pentanone 11005.6
    anisole 2671.65
    cyclopentyl methyl ether 8049.58
    gamma-butyrolactone 12827.34
    1-methoxy-2-propanol 6439.87
    pyridine 9097.94
    3-pentanone 7031.99
    furfural 7322.57
    n-dodecane 52.17
    diethylene glycol 2798.78
    diisopropyl ether 1734.57
    tert-amyl alcohol 3703.57
    acetylacetone 10049.84
    n-hexadecane 64.19
    acetophenone 2489.51
    methyl propionate 8378.36
    isopentyl acetate 3290.56
    trichloroethylene 24143.76
    n-nonanol 597.99
    cyclohexanol 4881.85
    benzyl alcohol 1962.07
    2-ethylhexanol 1123.66
    isooctanol 617.9
    dipropyl ether 1826.18
    1,2-dichlorobenzene 3684.17
    ethyl lactate 1270.05
    propylene carbonate 4938.63
    n-methylformamide 9449.89
    2-pentanol 3534.3
    n-pentane 599.48
    1-propoxy-2-propanol 2727.29
    1-methoxy-2-propyl acetate 3717.21
    2-(2-methoxypropoxy) propanol 1440.55
    mesitylene 1014.7
    ε-caprolactone 8370.82
    p-cymene 479.78
    epichlorohydrin 14985.5
    1,1,1-trichloroethane 8670.03
    2-aminoethanol 2808.93
    morpholine-4-carbaldehyde 7915.75
    sulfolane 15042.34
    2,2,4-trimethylpentane 208.86
    2-methyltetrahydrofuran 9981.01
    n-hexyl acetate 2980.67
    isooctane 188.08
    2-(2-butoxyethoxy)ethanol 2526.5
    sec-butyl acetate 2569.31
    tert-butyl acetate 4895.12
    decalin 354.54
    glycerin 1895.96
    diglyme 5249.89
    acrylic acid 3345.28
    isopropyl myristate 740.98
    n-butyric acid 7322.57
    acetyl acetate 4632.15
    di(2-ethylhexyl) phthalate 608.84
    ethyl propionate 4007.9
    nitromethane 16178.87
    1,2-diethoxyethane 4530.2
    benzonitrile 3068.2
    trioctyl phosphate 466.14
    1-bromopropane 8056.05
    gamma-valerolactone 12746.25
    n-decanol 420.11
    triethyl phosphate 738.58
    4-methyl-2-pentanol 1370.1
    propionitrile 5308.58
    vinylene carbonate 4073.51
    1,1,2-trichlorotrifluoroethane 7500.37
    DMS 2688.69
    cumene 606.13
    2-octanol 583.96
    2-hexanone 4427.59
    octyl acetate 958.83
    limonene 953.19
    1,2-dimethoxyethane 6150.11
    ethyl orthosilicate 731.63
    tributyl phosphate 747.4
    diacetone alcohol 4553.88
    N,N-dimethylaniline 1502.21
    acrylonitrile 7049.81
    aniline 3949.19
    1,3-propanediol 3992.06
    bromobenzene 5421.26
    dibromomethane 11559.3
    1,1,2,2-tetrachloroethane 17243.31
    2-methyl-cyclohexyl acetate 1361.46
    tetrabutyl urea 1017.24
    diisobutyl methanol 633.08
    2-phenylethanol 1651.67
    styrene 1926.54
    dioctyl adipate 1119.33
    dimethyl sulfate 4550.95
    ethyl butyrate 2486.01
    methyl lactate 2509.78
    butyl lactate 1621.68
    diethyl carbonate 1316.62
    propanediol butyl ether 1920.1
    triethyl orthoformate 1262.2
    p-tert-butyltoluene 466.63
    methyl 4-tert-butylbenzoate 1352.3
    morpholine 11093.12
    tert-butylamine 2813.21
    n-dodecanol 312.84
    dimethoxymethane 8848.16
    ethylene carbonate 3684.35
    cyrene 1418.69
    2-ethoxyethyl acetate 3589.39
    2-ethylhexyl acetate 2301.88
    1,2,4-trichlorobenzene 3894.49
    4-methylpyridine 9159.31
    dibutyl ether 1739.96
    2,6-dimethyl-4-heptanol 633.08
    DEF 11593.62
    dimethyl isosorbide 2674.19
    tetrachloroethylene 9327.18
    eugenol 1404.82
    triacetin 2278.52
    span 80 1428.83
    1,4-butanediol 1310.39
    1,1-dichloroethane 11790.22
    2-methyl-1-pentanol 2211.63
    methyl formate 5256.64
    2-methyl-1-butanol 3611.17
    n-decane 96.78
    butyronitrile 5709.33
    3,7-dimethyl-1-octanol 848.52
    1-chlorooctane 698.48
    1-chlorotetradecane 208.13
    n-nonane 102.67
    undecane 67.12
    tert-butylcyclohexane 272.4
    cyclooctane 267.74
    cyclopentanol 4651.32
    tetrahydropyran 10827.25
    tert-amyl methyl ether 3456.17
    2,5,8-trioxanonane 2708.92
    1-hexene 2523.52
    2-isopropoxyethanol 2351.02
    2,2,2-trifluoroethanol 1442.84
    methyl butyrate 5543.13

    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