Hexyl (E)-oct-2-enoate

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  • Identifiers

    CAS number
    85554-64-9

    Molecular formula
    C14H26O2

    SMILES
    CCCCCCOC(=O)/C=C/CCCCC

    Safety labels

  • Odor profile

    Fragrance
    Green 81.32%
    Fruity 78.13%
    Fatty 70.11%
    Waxy 65.57%
    Oily 52.07%
    Pear 51.87%
    Tropical 44.51%
    Melon 43.44%
    Herbal 40.14%
    Fresh 40.09%

     

    Flavor
    Fruity 70.82%
    Green 66.8%
    Waxy 61.78%
    Pear 41.8%
    Fatty 41.08%
    Apple 39.52%
    Oily 38.36%
    Tropical 34.33%
    Sweet 32.53%
    Herbal 32.48%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.38 (neutral)

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    280°C

    Flash point

    • 126.3 ˚C est.

  • Synonyms

    • Hexyl (E)-oct-2-enoate
    • 85554-64-9
    • EINECS 287-596-8
    • CID 5743962
    • Hexyl(E)-oct-2-enoate
    • FV88LY2FVL
    • SCHEMBL28846620
    • JTOLHKRIXOJYBA-ZRDIBKRKSA-N
    • 2-Octenoic acid, hexyl ester, (E)-
    • NS00038975
    • 85554-64-9

  • Applications

    Hexyl (E)-oct-2-enoate (CAS 85554-64-9) is used primarily as an odorant in fragrance and cosmetics, imparting a green-fruity note; it may serve as a fragrance ingredient and may function as a fixative in fragrance blends; it also acts as a chemical intermediate in the synthesis of other aroma compounds and can appear as a fragrance additive in household cleaning products; in coatings and inks, it can be used as an additional fragrance component; and to some extent, it may be evaluated for use as a fragrance ester in certain fragrance systems, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7489.82
    methanol 7326.69
    isopropanol 5907.16
    water 0.07
    ethyl acetate 10062.41
    n-propanol 5673.06
    acetone 16491.7
    n-butanol 5168.4
    acetonitrile 6895.66
    DMF 11762.12
    toluene 3706.41
    isobutanol 4629.02
    1,4-dioxane 6832.08
    methyl acetate 6001.99
    THF 12591.21
    2-butanone 10364.37
    n-pentanol 3158.96
    sec-butanol 5242.03
    n-hexane 1759.4
    ethylene glycol 407.44
    NMP 8562.3
    cyclohexane 2626.26
    DMSO 13368.85
    n-butyl acetate 6357.65
    n-octanol 1117.59
    chloroform 10884.22
    n-propyl acetate 5585.65
    acetic acid 3876.77
    dichloromethane 13973.02
    cyclohexanone 14287.03
    propylene glycol 885.48
    isopropyl acetate 6067.21
    DMAc 6823.15
    2-ethoxyethanol 3247.08
    isopentanol 4582.3
    n-heptane 541.84
    ethyl formate 3490.9
    1,2-dichloroethane 13508.04
    n-hexanol 2945.79
    2-methoxyethanol 6035.12
    isobutyl acetate 2714.53
    tetrachloromethane 1924.15
    n-pentyl acetate 3437.37
    transcutol 11237.22
    n-heptanol 1101.28
    ethylbenzene 1640.69
    MIBK 4574.85
    2-propoxyethanol 3875.84
    tert-butanol 6461.02
    MTBE 9055.76
    2-butoxyethanol 2045.79
    propionic acid 3361.49
    o-xylene 1823.28
    formic acid 666.11
    diethyl ether 9997.66
    m-xylene 2192.52
    p-xylene 2019.22
    chlorobenzene 4448.22
    dimethyl carbonate 1610.33
    n-octane 193.22
    formamide 1588.7
    cyclopentanone 11921.01
    2-pentanone 10857.04
    anisole 2747.96
    cyclopentyl methyl ether 8497.54
    gamma-butyrolactone 10192.83
    1-methoxy-2-propanol 5015.39
    pyridine 8533.68
    3-pentanone 6516.34
    furfural 5774.99
    n-dodecane 105.09
    diethylene glycol 1903.86
    diisopropyl ether 2679.13
    tert-amyl alcohol 5491.04
    acetylacetone 7739.62
    n-hexadecane 129.45
    acetophenone 2545.13
    methyl propionate 6215.78
    isopentyl acetate 5209.69
    trichloroethylene 18080.47
    n-nonanol 958.46
    cyclohexanol 5910.08
    benzyl alcohol 1841.21
    2-ethylhexanol 1990.5
    isooctanol 1012.54
    dipropyl ether 3301.9
    1,2-dichlorobenzene 3699.62
    ethyl lactate 1255.19
    propylene carbonate 4398.67
    n-methylformamide 4572.45
    2-pentanol 4292.92
    n-pentane 1221.42
    1-propoxy-2-propanol 3427.75
    1-methoxy-2-propyl acetate 4164.24
    2-(2-methoxypropoxy) propanol 1702.42
    mesitylene 1315.92
    ε-caprolactone 8910.26
    p-cymene 796.66
    epichlorohydrin 11756.27
    1,1,1-trichloroethane 10097.71
    2-aminoethanol 1502.14
    morpholine-4-carbaldehyde 5724.16
    sulfolane 11176.5
    2,2,4-trimethylpentane 433.47
    2-methyltetrahydrofuran 12400.61
    n-hexyl acetate 3987.02
    isooctane 358.84
    2-(2-butoxyethoxy)ethanol 2704.55
    sec-butyl acetate 3562.96
    tert-butyl acetate 5381.76
    decalin 770.79
    glycerin 929.86
    diglyme 5188.88
    acrylic acid 2142.36
    isopropyl myristate 1100.35
    n-butyric acid 6904.25
    acetyl acetate 3949.0
    di(2-ethylhexyl) phthalate 815.07
    ethyl propionate 4676.29
    nitromethane 8592.63
    1,2-diethoxyethane 5764.78
    benzonitrile 3099.77
    trioctyl phosphate 628.23
    1-bromopropane 9037.0
    gamma-valerolactone 10775.89
    n-decanol 648.09
    triethyl phosphate 1025.04
    4-methyl-2-pentanol 1893.82
    propionitrile 4993.68
    vinylene carbonate 3508.33
    1,1,2-trichlorotrifluoroethane 5441.99
    DMS 2462.81
    cumene 925.47
    2-octanol 963.63
    2-hexanone 5541.6
    octyl acetate 1374.17
    limonene 1706.14
    1,2-dimethoxyethane 6123.96
    ethyl orthosilicate 1074.34
    tributyl phosphate 965.26
    diacetone alcohol 4203.85
    N,N-dimethylaniline 1680.88
    acrylonitrile 5066.27
    aniline 3576.43
    1,3-propanediol 2594.51
    bromobenzene 5365.27
    dibromomethane 10182.22
    1,1,2,2-tetrachloroethane 14373.31
    2-methyl-cyclohexyl acetate 2111.62
    tetrabutyl urea 1271.25
    diisobutyl methanol 1117.12
    2-phenylethanol 1788.72
    styrene 2434.55
    dioctyl adipate 1507.37
    dimethyl sulfate 2385.13
    ethyl butyrate 3579.81
    methyl lactate 1641.4
    butyl lactate 1969.08
    diethyl carbonate 1797.02
    propanediol butyl ether 1829.8
    triethyl orthoformate 1909.36
    p-tert-butyltoluene 765.52
    methyl 4-tert-butylbenzoate 1671.73
    morpholine 11210.35
    tert-butylamine 4647.24
    n-dodecanol 473.13
    dimethoxymethane 5898.6
    ethylene carbonate 3247.8
    cyrene 1360.74
    2-ethoxyethyl acetate 3765.92
    2-ethylhexyl acetate 3911.32
    1,2,4-trichlorobenzene 3955.32
    4-methylpyridine 8674.07
    dibutyl ether 3294.36
    2,6-dimethyl-4-heptanol 1117.12
    DEF 10146.38
    dimethyl isosorbide 3011.85
    tetrachloroethylene 8185.1
    eugenol 1493.76
    triacetin 2425.75
    span 80 1713.37
    1,4-butanediol 888.01
    1,1-dichloroethane 12431.69
    2-methyl-1-pentanol 2779.59
    methyl formate 2644.18
    2-methyl-1-butanol 4444.21
    n-decane 216.02
    butyronitrile 6565.81
    3,7-dimethyl-1-octanol 1385.83
    1-chlorooctane 1232.14
    1-chlorotetradecane 371.24
    n-nonane 243.98
    undecane 141.22
    tert-butylcyclohexane 616.82
    cyclooctane 617.82
    cyclopentanol 5230.11
    tetrahydropyran 14019.92
    tert-amyl methyl ether 5511.46
    2,5,8-trioxanonane 2901.26
    1-hexene 4874.02
    2-isopropoxyethanol 2495.88
    2,2,2-trifluoroethanol 878.78
    methyl butyrate 6742.3

    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