2-Hexenyl octanoate, (E)-

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  • Identifiers

    CAS number
    85554-72-9

    Molecular formula
    C14H26O2

    SMILES
    CCCCCCCC(=O)OC/C=C/CCC

  • Odor profile

    Fragrance
    Fruity 88.17%
    Green 79.98%
    Waxy 65.91%
    Fatty 64.04%
    Pear 53.76%
    Oily 51.71%
    Tropical 48.73%
    Winey 48.61%
    Apple 45.88%
    Pineapple 40.61%

     

    Flavor
    Waxy 66.59%
    Green 64.3%
    Fruity 62.71%
    Pear 43.25%
    Apple 40.04%
    Oily 37.23%
    Tropical 36.88%
    Fatty 34.72%
    Sweet 32.84%
    Fresh 31.63%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.0

    pKa est.
    7.75 (neutral)

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    278°C

    Flash point

    • 125.2 ˚C est.

    Solubility expt.

    • Practically insoluble to insoluble in water; soluble in non-polar solvents
    • Soluble (in ethanol)

  • Synonyms

    • (E)-2-Hexenyl octanoate
    • 85554-72-9
    • 2-Hexenyl octanoate
    • [(E)-hex-2-enyl] octanoate
    • 2-Hexenyl octanoate, (E)-
    • Octanoic acid, 2-hexenyl ester, (E)-
    • Q58DSI91MM
    • UNII-Q58DSI91MM
    • EINECS 287-605-5
    • (2E)-2-Hexenyl octanoate
    • trans-2-Hexenyl n-octanoate
    • (2E)-HEX-2-EN-1-YL OCTANOATE
    • FEMA NO. 4135
    • DTXSID30912349
    • 2-HEXENYL OCTANOATE [FHFI]
    • 2-HEXENYL OCTANOATE, TRANS-
    • SCHEMBL3504512
    • DTXCID00910690
    • CHEBI:171864
    • 2-Hexenyl ester(E)-Octanoic acid
    • LMFA07010718
    • WE 6:1(2E)/8:0
    • NS00064845
    • WE(6:1(2E)/8:0)
    • Q27287016
    • 287-605-5

  • Applications

    2-Hexenyl octanoate, (E)-, CAS 85554-72-9, is an ester of octanoic acid and trans-2-hexen-1-ol that is used primarily as a fragrance ingredient. In perfumery, it can function as a component of aroma profiles and as a fixative to help stabilize scent. In cosmetics and personal care, it is used as a fragrance ingredient in products such as skin and hair care formulations. In household products, it is used to impart pleasant scents in cleaners, detergents, air fresheners and related products. It may be evaluated for flavor/aroma applications, and in industrial manufacturing it can serve as an intermediate in the synthesis of fragrance compounds. This usage is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6826.16
    methanol 6791.7
    isopropanol 5700.51
    water 0.07
    ethyl acetate 8623.15
    n-propanol 5140.02
    acetone 14083.89
    n-butanol 4750.44
    acetonitrile 6035.54
    DMF 8768.2
    toluene 3022.47
    isobutanol 4255.82
    1,4-dioxane 6310.67
    methyl acetate 5098.49
    THF 10189.1
    2-butanone 8393.47
    n-pentanol 2991.64
    sec-butanol 4798.99
    n-hexane 1478.7
    ethylene glycol 353.47
    NMP 6170.03
    cyclohexane 2129.86
    DMSO 11184.14
    n-butyl acetate 5559.27
    n-octanol 1062.74
    chloroform 9432.28
    n-propyl acetate 5021.27
    acetic acid 3569.18
    dichloromethane 11563.51
    cyclohexanone 11141.71
    propylene glycol 798.7
    isopropyl acetate 5350.26
    DMAc 5497.4
    2-ethoxyethanol 2997.07
    isopentanol 4268.85
    n-heptane 475.21
    ethyl formate 2958.64
    1,2-dichloroethane 10170.41
    n-hexanol 2675.38
    2-methoxyethanol 5121.07
    isobutyl acetate 2521.19
    tetrachloromethane 1635.18
    n-pentyl acetate 3044.08
    transcutol 10793.74
    n-heptanol 999.73
    ethylbenzene 1438.85
    MIBK 4033.16
    2-propoxyethanol 3402.34
    tert-butanol 6020.65
    MTBE 8211.28
    2-butoxyethanol 1860.56
    propionic acid 2900.95
    o-xylene 1546.9
    formic acid 581.66
    diethyl ether 9057.33
    m-xylene 1820.38
    p-xylene 1783.14
    chlorobenzene 3483.44
    dimethyl carbonate 1260.48
    n-octane 168.06
    formamide 1283.34
    cyclopentanone 9208.53
    2-pentanone 8883.9
    anisole 2335.32
    cyclopentyl methyl ether 6664.09
    gamma-butyrolactone 7656.31
    1-methoxy-2-propanol 4224.93
    pyridine 6859.89
    3-pentanone 5148.15
    furfural 4511.2
    n-dodecane 93.34
    diethylene glycol 1714.77
    diisopropyl ether 2345.02
    tert-amyl alcohol 4990.94
    acetylacetone 6385.54
    n-hexadecane 115.45
    acetophenone 2139.23
    methyl propionate 4970.05
    isopentyl acetate 4454.89
    trichloroethylene 13519.48
    n-nonanol 901.95
    cyclohexanol 5138.81
    benzyl alcohol 1644.26
    2-ethylhexanol 1821.92
    isooctanol 915.45
    dipropyl ether 2978.72
    1,2-dichlorobenzene 2893.89
    ethyl lactate 1087.25
    propylene carbonate 3525.52
    n-methylformamide 3535.86
    2-pentanol 3870.79
    n-pentane 970.47
    1-propoxy-2-propanol 3018.74
    1-methoxy-2-propyl acetate 3500.16
    2-(2-methoxypropoxy) propanol 1603.86
    mesitylene 1104.52
    ε-caprolactone 7102.53
    p-cymene 710.64
    epichlorohydrin 9141.59
    1,1,1-trichloroethane 7967.09
    2-aminoethanol 1300.69
    morpholine-4-carbaldehyde 4628.08
    sulfolane 8340.01
    2,2,4-trimethylpentane 376.32
    2-methyltetrahydrofuran 10092.08
    n-hexyl acetate 3533.46
    isooctane 310.24
    2-(2-butoxyethoxy)ethanol 2516.02
    sec-butyl acetate 3267.12
    tert-butyl acetate 4590.42
    decalin 668.78
    glycerin 847.19
    diglyme 4685.26
    acrylic acid 1782.52
    isopropyl myristate 992.45
    n-butyric acid 6004.59
    acetyl acetate 3379.22
    di(2-ethylhexyl) phthalate 741.54
    ethyl propionate 4041.47
    nitromethane 7170.8
    1,2-diethoxyethane 5259.5
    benzonitrile 2668.07
    trioctyl phosphate 557.06
    1-bromopropane 7160.6
    gamma-valerolactone 8700.55
    n-decanol 598.92
    triethyl phosphate 917.18
    4-methyl-2-pentanol 1757.55
    propionitrile 4258.38
    vinylene carbonate 2820.06
    1,1,2-trichlorotrifluoroethane 4457.85
    DMS 2101.43
    cumene 826.98
    2-octanol 877.85
    2-hexanone 4931.89
    octyl acetate 1217.47
    limonene 1489.73
    1,2-dimethoxyethane 5563.24
    ethyl orthosilicate 947.82
    tributyl phosphate 862.51
    diacetone alcohol 3567.37
    N,N-dimethylaniline 1443.27
    acrylonitrile 4247.7
    aniline 2985.78
    1,3-propanediol 2302.52
    bromobenzene 4182.84
    dibromomethane 8355.02
    1,1,2,2-tetrachloroethane 10875.61
    2-methyl-cyclohexyl acetate 1838.64
    tetrabutyl urea 1108.47
    diisobutyl methanol 987.54
    2-phenylethanol 1586.27
    styrene 2126.96
    dioctyl adipate 1376.67
    dimethyl sulfate 1823.21
    ethyl butyrate 3145.93
    methyl lactate 1336.68
    butyl lactate 1758.21
    diethyl carbonate 1578.16
    propanediol butyl ether 1690.54
    triethyl orthoformate 1648.31
    p-tert-butyltoluene 667.22
    methyl 4-tert-butylbenzoate 1480.35
    morpholine 9644.7
    tert-butylamine 4105.04
    n-dodecanol 428.74
    dimethoxymethane 4900.51
    ethylene carbonate 2661.81
    cyrene 1202.53
    2-ethoxyethyl acetate 3278.82
    2-ethylhexyl acetate 3358.92
    1,2,4-trichlorobenzene 3099.93
    4-methylpyridine 7159.91
    dibutyl ether 3063.59
    2,6-dimethyl-4-heptanol 987.54
    DEF 7839.5
    dimethyl isosorbide 2632.75
    tetrachloroethylene 6438.9
    eugenol 1342.98
    triacetin 2237.15
    span 80 1582.6
    1,4-butanediol 828.53
    1,1-dichloroethane 9527.95
    2-methyl-1-pentanol 2688.32
    methyl formate 2054.73
    2-methyl-1-butanol 4042.08
    n-decane 195.79
    butyronitrile 5667.71
    3,7-dimethyl-1-octanol 1242.25
    1-chlorooctane 1105.12
    1-chlorotetradecane 326.89
    n-nonane 220.58
    undecane 126.73
    tert-butylcyclohexane 535.79
    cyclooctane 490.52
    cyclopentanol 4323.48
    tetrahydropyran 12119.33
    tert-amyl methyl ether 4747.94
    2,5,8-trioxanonane 2688.23
    1-hexene 4292.29
    2-isopropoxyethanol 2358.84
    2,2,2-trifluoroethanol 766.17
    methyl butyrate 5672.35

    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