Benzeneacetic acid, (2E)-2-hexen-1-yl ester

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  • Identifiers

    CAS number
    68133-78-8

    Molecular formula
    C14H18O2

    SMILES
    CCC/C=C/COC(=O)CC1=CC=CC=C1

  • Odor profile

    Fragrance
    Green 82.14%
    Honey 54.48%
    Floral 53.91%
    Waxy 53.66%
    Sweet 49.91%
    Balsamic 49.4%
    Fatty 43.21%
    Herbal 41.54%
    Fruity 41.21%
    Rose 40.41%

     

    Flavor
    Green 77.38%
    Waxy 67.09%
    Sweet 66.53%
    Honey 48.25%
    Rose 46.49%
    Fresh 45.3%
    Floral 44.08%
    Balsam 40.81%
    Leaf 37.85%
    Tropical 34.94%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    7.18 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    292°C

    Flash point

    • 143.19 ˚C est.

  • Synonyms

    • 68133-78-8
    • 2-Hexenyl phenylacetate
    • Phenylacetic Acid trans-2-Hexen-1-yl Ester
    • trans-2-Hexen-1-yl Phenylacetate
    • [(E)-hex-2-enyl] 2-phenylacetate
    • trans-2-Hexenyl phenylacetate
    • 71605-86-2
    • Benzeneacetic acid, (2E)-2-hexenyl ester
    • Benzeneacetic acid, 2-hexenyl ester, (E)-
    • Benzeneacetic acid, (2E)-2-hexen-1-yl ester
    • EINECS 268-705-8
    • EINECS 275-666-0
    • DTXSID90887180
    • trans-2-Hexen-1-yl Phenylacetate ,
    • (E)-Hex-2-enyl phenylacetate
    • DTXCID00910231
    • (2E)-2-Hexenyl phenylacetate #
    • TCA13378
    • (2E)-2-Hexen-1-yl benzeneacetate
    • MFCD00036543
    • NS00012588
    • P1045
    • D92060
    • Q63392237

  • Applications

    Benzeneacetic acid, (2E)-2-hexen-1-yl ester, CAS 68133-78-8 is principally used as a fragrance ingredient and odor fixative in perfumery, imparting green and floral notes. It is also used in cosmetics and personal care as a fragrance component, and appears in household products such as air fresheners and cleaners to provide a lasting scent. Additionally, the compound serves as an intermediate or precursor in fragrance chemistry and related industrial formulations, with formulation and regulatory considerations depending on the application.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1104.8
    methanol 1296.09
    isopropanol 513.81
    water 0.12
    ethyl acetate 891.06
    n-propanol 689.54
    acetone 1481.68
    n-butanol 523.29
    acetonitrile 880.49
    DMF 2021.84
    toluene 341.49
    isobutanol 411.95
    1,4-dioxane 1010.26
    methyl acetate 717.2
    THF 1247.28
    2-butanone 901.06
    n-pentanol 347.22
    sec-butanol 407.49
    n-hexane 34.68
    ethylene glycol 131.64
    NMP 1032.84
    cyclohexane 65.52
    DMSO 2557.12
    n-butyl acetate 486.32
    n-octanol 98.6
    chloroform 2216.35
    n-propyl acetate 442.88
    acetic acid 626.38
    dichloromethane 2544.76
    cyclohexanone 1000.6
    propylene glycol 247.42
    isopropyl acetate 417.6
    DMAc 1340.51
    2-ethoxyethanol 492.37
    isopentanol 387.94
    n-heptane 17.6
    ethyl formate 359.97
    1,2-dichloroethane 2004.95
    n-hexanol 329.98
    2-methoxyethanol 898.75
    isobutyl acetate 256.23
    tetrachloromethane 129.83
    n-pentyl acetate 193.21
    transcutol 2210.01
    n-heptanol 103.53
    ethylbenzene 164.76
    MIBK 376.17
    2-propoxyethanol 563.42
    tert-butanol 484.44
    MTBE 469.15
    2-butoxyethanol 248.38
    propionic acid 444.44
    o-xylene 169.6
    formic acid 156.18
    diethyl ether 777.04
    m-xylene 192.6
    p-xylene 187.91
    chlorobenzene 570.54
    dimethyl carbonate 303.38
    n-octane 8.33
    formamide 347.59
    cyclopentanone 1172.46
    2-pentanone 722.93
    anisole 413.48
    cyclopentyl methyl ether 545.55
    gamma-butyrolactone 1089.68
    1-methoxy-2-propanol 667.57
    pyridine 1018.26
    3-pentanone 551.25
    furfural 798.91
    n-dodecane 9.26
    diethylene glycol 425.63
    diisopropyl ether 144.18
    tert-amyl alcohol 364.88
    acetylacetone 794.37
    n-hexadecane 10.71
    acetophenone 363.92
    methyl propionate 712.99
    isopentyl acetate 392.26
    trichloroethylene 2760.81
    n-nonanol 92.51
    cyclohexanol 392.61
    benzyl alcohol 302.98
    2-ethylhexanol 172.96
    isooctanol 92.26
    dipropyl ether 233.94
    1,2-dichlorobenzene 482.8
    ethyl lactate 182.27
    propylene carbonate 529.88
    n-methylformamide 638.17
    2-pentanol 303.41
    n-pentane 23.99
    1-propoxy-2-propanol 370.26
    1-methoxy-2-propyl acetate 430.77
    2-(2-methoxypropoxy) propanol 319.04
    mesitylene 110.34
    ε-caprolactone 653.1
    p-cymene 83.29
    epichlorohydrin 1639.52
    1,1,1-trichloroethane 941.61
    2-aminoethanol 331.36
    morpholine-4-carbaldehyde 835.82
    sulfolane 1351.46
    2,2,4-trimethylpentane 20.0
    2-methyltetrahydrofuran 785.22
    n-hexyl acetate 291.49
    isooctane 17.43
    2-(2-butoxyethoxy)ethanol 448.7
    sec-butyl acetate 270.08
    tert-butyl acetate 410.9
    decalin 40.11
    glycerin 264.83
    diglyme 878.29
    acrylic acid 364.99
    isopropyl myristate 113.11
    n-butyric acid 640.34
    acetyl acetate 451.84
    di(2-ethylhexyl) phthalate 120.55
    ethyl propionate 373.12
    nitromethane 1324.71
    1,2-diethoxyethane 590.65
    benzonitrile 383.93
    trioctyl phosphate 79.37
    1-bromopropane 842.05
    gamma-valerolactone 1107.62
    n-decanol 72.57
    triethyl phosphate 139.17
    4-methyl-2-pentanol 150.45
    propionitrile 547.01
    vinylene carbonate 484.61
    1,1,2-trichlorotrifluoroethane 827.96
    DMS 339.51
    cumene 106.25
    2-octanol 68.26
    2-hexanone 453.68
    octyl acetate 141.68
    limonene 131.25
    1,2-dimethoxyethane 785.38
    ethyl orthosilicate 127.94
    tributyl phosphate 112.88
    diacetone alcohol 432.66
    N,N-dimethylaniline 241.9
    acrylonitrile 687.13
    aniline 423.37
    1,3-propanediol 408.94
    bromobenzene 632.41
    dibromomethane 1548.44
    1,1,2,2-tetrachloroethane 2216.58
    2-methyl-cyclohexyl acetate 224.52
    tetrabutyl urea 154.01
    diisobutyl methanol 99.19
    2-phenylethanol 271.46
    styrene 257.19
    dioctyl adipate 187.88
    dimethyl sulfate 477.86
    ethyl butyrate 306.41
    methyl lactate 276.74
    butyl lactate 184.01
    diethyl carbonate 217.63
    propanediol butyl ether 246.19
    triethyl orthoformate 188.53
    p-tert-butyltoluene 78.34
    methyl 4-tert-butylbenzoate 235.2
    morpholine 1324.98
    tert-butylamine 270.04
    n-dodecanol 57.63
    dimethoxymethane 931.5
    ethylene carbonate 408.4
    cyrene 264.33
    2-ethoxyethyl acetate 350.69
    2-ethylhexyl acetate 280.17
    1,2,4-trichlorobenzene 576.77
    4-methylpyridine 847.51
    dibutyl ether 201.05
    2,6-dimethyl-4-heptanol 99.19
    DEF 774.07
    dimethyl isosorbide 496.13
    tetrachloroethylene 1104.53
    eugenol 257.94
    triacetin 319.41
    span 80 244.13
    1,4-butanediol 158.74
    1,1-dichloroethane 1366.81
    2-methyl-1-pentanol 282.81
    methyl formate 428.55
    2-methyl-1-butanol 372.42
    n-decane 13.68
    butyronitrile 528.08
    3,7-dimethyl-1-octanol 125.75
    1-chlorooctane 88.75
    1-chlorotetradecane 37.15
    n-nonane 12.41
    undecane 10.85
    tert-butylcyclohexane 34.26
    cyclooctane 15.29
    cyclopentanol 360.11
    tetrahydropyran 1066.51
    tert-amyl methyl ether 306.77
    2,5,8-trioxanonane 594.09
    1-hexene 215.51
    2-isopropoxyethanol 335.2
    2,2,2-trifluoroethanol 154.05
    methyl butyrate 507.76

    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