3-Hexenyl phenylacetate, (3Z)-

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  • Identifiers

    CAS number
    42436-07-7

    Molecular formula
    C14H18O2

    SMILES
    CC/C=C\CCOC(=O)CC1=CC=CC=C1

    Retention indicies (RI)

    • DB5: 1631.0
    • Carbowax: 2220.0

  • Odor profile

    Green 87.96%
    Floral 73.66%
    Sweet 69.9%
    Honey 64.91%
    Rose 56.76%
    Waxy 56.32%
    Balsamic 53.22%
    Leafy 48.79%
    Fresh 43.47%
    Hyacinth 43.06%

    Scent© AI

  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.1 (neutral)

    Molecular weight
    218.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point

    • 297.00 to 299.00 °C. @ 760.00 mm Hg

    Flash point est.
    142.13 ˚C

  • Synonyms

    • cis-3-Hexenyl phenylacetate
    • 42436-07-7
    • Z-3-Hexenyl phenylacetate
    • 3-Hexenyl phenylacetate
    • 3-Hexenyl alpha-toluate
    • 3-Hexenyl phenylacetate, cis-
    • FEMA No. 3633
    • Benzeneacetic acid, (3Z)-3-hexenyl ester
    • Benzeneacetic acid, 3-hexenyl ester, (Z)-
    • (Z)-Hex-3-enyl phenylacetate
    • 3-Hexenyl benzeneacetate, cis-
    • beta,gamma-Hexenyl alpha-toluate
    • 3-Hexenyl phenylacetate, (Z)-
    • 3-Hexenyl benzeneacetate, (Z)-
    • 3-Hexenyl phenylacetate, (3Z)-
    • EINECS 255-826-6
    • Benzeneacetic acid, (3Z)-3-hexen-1-yl ester
    • (3Z)-3-Hexenyl phenylacetate
    • BRN 3266406
    • 8XZ0MZ4575
    • (Z)-3-Hexenyl phenylacetate
    • Phenylacetic Acid cis-3-Hexen-1-yl Ester
    • DTXSID40884821
    • 1-09-00-00174 (Beilstein Handbook Reference)
    • HEXENYL PHENYLACETATE, CIS-3-
    • (3Z)-hex-3-en-1-yl 2-phenylacetate
    • 3-HEXENYL PHENYLACETATE [FHFI]
    • [(Z)-hex-3-enyl] 2-phenylacetate
    • (Z)-Hex-3-en-1-yl 2-phenylacetate
    • UNII-8XZ0MZ4575
    • MFCD00036531
    • cis-3-Hexenyl phenyl acetate
    • SCHEMBL872940
    • cis-3-HEXENYLPHENYLACETATE
    • cis-3-Hexen-1-yl Phenylacetate
    • FEMA 3633
    • DTXCID101024242
    • SBA43607
    • 3-Hexenyl ester(Z)-Benzeneacetic acid
    • CS-0452379
    • NS00012589
    • P1044
    • beta ,laquo gammaRaquo -hexenyl alpha -toluate
    • D92059
    • cis-3-Hexenyl phenylacetate, >=98%, stabilized, FG
    • Q27271177

  • Applications

    Volatile ester cis-3-Hexenyl phenylacetate (CAS 42436-07-7) is prized for its vivid “green-leaf” scent laced with jasmine and honey facets: the fragrance industry blends it into niche perfumes, soaps, shampoos, fabric softeners, candles and diffusers to evoke freshly cut gardens; food formulators apply trace amounts in confectionery, fruit teas, chewing gum, wines and dairy desserts to enhance freshness and fruit realism; in agriculture it acts as a semiochemical that attracts parasitoid wasps and beneficial predators, is incorporated in pheromone traps for pest monitoring, and serves as a model volatile in studies of herbivore-induced plant defense; analytical labs use it as a GC-MS calibration standard for leaf volatiles and to refine natural flavor extraction protocols; owing to its ultra-low odor threshold, high stability, broad solvent compatibility and natural occurrence, the molecule has become a versatile building block for eco-friendly personal care, household and agrochemical innovations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 675.38
    methanol 794.49
    isopropanol 337.0
    water 0.12
    ethyl acetate 650.33
    n-propanol 454.25
    acetone 1104.88
    n-butanol 375.49
    acetonitrile 618.18
    DMF 1462.21
    toluene 314.2
    isobutanol 280.38
    1,4-dioxane 941.57
    methyl acetate 529.49
    THF 1090.42
    2-butanone 639.4
    n-pentanol 266.96
    sec-butanol 284.17
    n-hexane 42.35
    ethylene glycol 89.47
    NMP 896.8
    cyclohexane 80.52
    DMSO 1983.98
    n-butyl acetate 400.07
    n-octanol 86.69
    chloroform 2010.41
    n-propyl acetate 360.02
    acetic acid 487.85
    dichloromethane 2211.33
    cyclohexanone 836.49
    propylene glycol 155.98
    isopropyl acetate 329.39
    DMAc 1108.17
    2-ethoxyethanol 386.6
    isopentanol 285.66
    n-heptane 21.14
    ethyl formate 270.86
    1,2-dichloroethane 1680.36
    n-hexanol 268.17
    2-methoxyethanol 627.61
    isobutyl acetate 218.82
    tetrachloromethane 130.93
    n-pentyl acetate 177.32
    transcutol 1928.9
    n-heptanol 88.92
    ethylbenzene 155.39
    MIBK 297.9
    2-propoxyethanol 446.66
    tert-butanol 364.93
    MTBE 382.88
    2-butoxyethanol 209.76
    propionic acid 334.27
    o-xylene 160.9
    formic acid 117.17
    diethyl ether 678.23
    m-xylene 175.13
    p-xylene 174.34
    chlorobenzene 507.06
    dimethyl carbonate 241.0
    n-octane 9.24
    formamide 240.9
    cyclopentanone 964.33
    2-pentanone 543.65
    anisole 367.58
    cyclopentyl methyl ether 490.25
    gamma-butyrolactone 897.74
    1-methoxy-2-propanol 476.19
    pyridine 853.96
    3-pentanone 437.15
    furfural 652.08
    n-dodecane 9.97
    diethylene glycol 329.2
    diisopropyl ether 128.73
    tert-amyl alcohol 279.25
    acetylacetone 636.0
    n-hexadecane 11.58
    acetophenone 317.23
    methyl propionate 530.25
    isopentyl acetate 331.3
    trichloroethylene 2234.71
    n-nonanol 84.56
    cyclohexanol 328.42
    benzyl alcohol 250.2
    2-ethylhexanol 150.79
    isooctanol 79.74
    dipropyl ether 221.81
    1,2-dichlorobenzene 431.33
    ethyl lactate 149.9
    propylene carbonate 442.1
    n-methylformamide 436.15
    2-pentanol 221.27
    n-pentane 27.6
    1-propoxy-2-propanol 303.44
    1-methoxy-2-propyl acetate 366.18
    2-(2-methoxypropoxy) propanol 285.06
    mesitylene 105.69
    ε-caprolactone 559.89
    p-cymene 79.52
    epichlorohydrin 1297.88
    1,1,1-trichloroethane 823.87
    2-aminoethanol 221.53
    morpholine-4-carbaldehyde 715.53
    sulfolane 1142.59
    2,2,4-trimethylpentane 21.52
    2-methyltetrahydrofuran 676.58
    n-hexyl acetate 265.16
    isooctane 17.73
    2-(2-butoxyethoxy)ethanol 388.57
    sec-butyl acetate 230.9
    tert-butyl acetate 340.83
    decalin 45.48
    glycerin 192.88
    diglyme 767.78
    acrylic acid 278.81
    isopropyl myristate 107.32
    n-butyric acid 478.06
    acetyl acetate 376.18
    di(2-ethylhexyl) phthalate 112.53
    ethyl propionate 312.72
    nitromethane 981.18
    1,2-diethoxyethane 556.5
    benzonitrile 320.98
    trioctyl phosphate 73.28
    1-bromopropane 743.45
    gamma-valerolactone 912.36
    n-decanol 66.16
    triethyl phosphate 133.98
    4-methyl-2-pentanol 119.48
    propionitrile 413.48
    vinylene carbonate 403.49
    1,1,2-trichlorotrifluoroethane 674.11
    DMS 304.76
    cumene 99.58
    2-octanol 57.87
    2-hexanone 365.74
    octyl acetate 132.51
    limonene 126.51
    1,2-dimethoxyethane 656.59
    ethyl orthosilicate 124.87
    tributyl phosphate 106.93
    diacetone alcohol 334.02
    N,N-dimethylaniline 220.85
    acrylonitrile 501.3
    aniline 358.6
    1,3-propanediol 282.97
    bromobenzene 574.45
    dibromomethane 1351.37
    1,1,2,2-tetrachloroethane 1864.75
    2-methyl-cyclohexyl acetate 210.33
    tetrabutyl urea 144.88
    diisobutyl methanol 88.95
    2-phenylethanol 234.29
    styrene 236.89
    dioctyl adipate 177.97
    dimethyl sulfate 403.95
    ethyl butyrate 274.18
    methyl lactate 202.83
    butyl lactate 158.54
    diethyl carbonate 201.56
    propanediol butyl ether 200.86
    triethyl orthoformate 180.16
    p-tert-butyltoluene 75.16
    methyl 4-tert-butylbenzoate 220.9
    morpholine 1096.8
    tert-butylamine 218.21
    n-dodecanol 52.86
    dimethoxymethane 708.61
    ethylene carbonate 342.51
    cyrene 240.99
    2-ethoxyethyl acetate 312.02
    2-ethylhexyl acetate 248.6
    1,2,4-trichlorobenzene 504.98
    4-methylpyridine 706.71
    dibutyl ether 197.04
    2,6-dimethyl-4-heptanol 88.95
    DEF 609.53
    dimethyl isosorbide 451.54
    tetrachloroethylene 963.74
    eugenol 225.64
    triacetin 295.59
    span 80 219.59
    1,4-butanediol 116.39
    1,1-dichloroethane 1132.54
    2-methyl-1-pentanol 228.44
    methyl formate 301.09
    2-methyl-1-butanol 276.47
    n-decane 14.78
    butyronitrile 395.89
    3,7-dimethyl-1-octanol 108.44
    1-chlorooctane 86.49
    1-chlorotetradecane 37.01
    n-nonane 13.51
    undecane 11.76
    tert-butylcyclohexane 37.03
    cyclooctane 18.8
    cyclopentanol 289.34
    tetrahydropyran 942.99
    tert-amyl methyl ether 261.64
    2,5,8-trioxanonane 527.03
    1-hexene 212.57
    2-isopropoxyethanol 266.12
    2,2,2-trifluoroethanol 125.53
    methyl butyrate 425.61

    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

Botanical

Name CAS Botanical Proportion
Linden blossom flower Tilia cordata Mill. (Tilia glabra Vent.), fam. Tiliaceae 0.05%