(Z)-3-Hexenyl 2-oxocyclopentanecarboxylate

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  • Identifiers

    CAS number
    94087-84-0

    Molecular formula
    C12H18O3

    SMILES
    CC/C=C\CCOC(=O)C1CCCC1=O

    Safety labels

  • Odor profile

    Fragrance
    Green 82.21%
    Floral 78.21%
    Fruity 72.08%
    Jasmin 57.95%
    Sweet 50.65%
    Fresh 45.02%
    Waxy 43.1%
    Tropical 42.07%
    Herbal 40.61%
    Oily 36.86%

     

    Flavor
    Fruity 44.27%
    Green 41.92%
    Waxy 39.09%
    Oily 38.06%
    Fatty 37.09%
    Fresh 34.28%
    Tropical 34.07%
    Floral 30.67%
    Melon 22.79%
    Sweet 22.39%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.43 (neutral)

    Molecular weight
    210.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    290°C

    Flash point

    • 130.16 ˚C est.

  • Synonyms

    • EINECS 301-978-4
    • (Z)-3-Hexenyl 2-oxocyclopentanecarboxylate
    • 94087-84-0
    • SCHEMBL13331979
    • DFLMJIAINCTAIP-ARJAWSKDSA-N
    • (3Z)-HEX-3-EN-1-YL 2-OXOCYCLOPENTANE-1-CARBOXYLATE
    • DTXSID301246832
    • NS00064402
    • (3Z)-3-Hexen-1-yl 2-oxocyclopentanecarboxylate
    • 94087-84-0

  • Applications

    Known as (Z)-3-Hexenyl 2-oxocyclopentanecarboxylate, CAS 94087-84-0, this ester is primarily used as a fragrance ingredient and scent intermediate. In perfumery and flavor applications, it contributes green, leafy notes and serves as an odorant or building block for fragrance formulations. In cosmetics/personal care, it is typically employed as a fragrance ingredient to impart fresh, herbal notes. In household products and cleaning formulations, it can be used as a fragrance additive to enhance product scent. In industrial manufacturing, it may function as an intermediate in the synthesis of more complex fragrance compounds. In polymers/plastics and coatings/inks, it may be incorporated as a scent additive to impart odor signatures in finished materials, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1001.36
    methanol 1143.31
    isopropanol 818.75
    water 0.32
    ethyl acetate 1048.49
    n-propanol 708.24
    acetone 1719.16
    n-butanol 761.5
    acetonitrile 1168.97
    DMF 1572.92
    toluene 462.35
    isobutanol 655.31
    1,4-dioxane 1162.97
    methyl acetate 842.27
    THF 1844.52
    2-butanone 1067.85
    n-pentanol 541.0
    sec-butanol 724.76
    n-hexane 51.8
    ethylene glycol 137.32
    NMP 1481.15
    cyclohexane 106.46
    DMSO 1971.01
    n-butyl acetate 629.87
    n-octanol 206.93
    chloroform 3106.38
    n-propyl acetate 611.25
    acetic acid 1271.25
    dichloromethane 2881.12
    cyclohexanone 1544.47
    propylene glycol 254.88
    isopropyl acetate 684.24
    DMAc 1262.99
    2-ethoxyethanol 635.39
    isopentanol 746.88
    n-heptane 18.41
    ethyl formate 532.24
    1,2-dichloroethane 1792.63
    n-hexanol 443.03
    2-methoxyethanol 1028.07
    isobutyl acetate 406.54
    tetrachloromethane 243.98
    n-pentyl acetate 367.21
    transcutol 2633.76
    n-heptanol 173.36
    ethylbenzene 247.44
    MIBK 616.62
    2-propoxyethanol 710.2
    tert-butanol 972.64
    MTBE 791.78
    2-butoxyethanol 364.82
    propionic acid 708.34
    o-xylene 273.23
    formic acid 303.21
    diethyl ether 800.68
    m-xylene 321.06
    p-xylene 338.38
    chlorobenzene 841.15
    dimethyl carbonate 339.83
    n-octane 12.13
    formamide 473.11
    cyclopentanone 1613.21
    2-pentanone 978.8
    anisole 552.12
    cyclopentyl methyl ether 836.67
    gamma-butyrolactone 1719.98
    1-methoxy-2-propanol 870.81
    pyridine 1223.29
    3-pentanone 636.66
    furfural 1178.74
    n-dodecane 15.13
    diethylene glycol 563.65
    diisopropyl ether 232.99
    tert-amyl alcohol 760.23
    acetylacetone 1077.79
    n-hexadecane 18.02
    acetophenone 558.98
    methyl propionate 699.65
    isopentyl acetate 579.36
    trichloroethylene 3122.07
    n-nonanol 176.96
    cyclohexanol 752.5
    benzyl alcohol 485.15
    2-ethylhexanol 245.49
    isooctanol 158.53
    dipropyl ether 224.08
    1,2-dichlorobenzene 700.38
    ethyl lactate 274.6
    propylene carbonate 945.2
    n-methylformamide 701.42
    2-pentanol 539.55
    n-pentane 39.71
    1-propoxy-2-propanol 486.2
    1-methoxy-2-propyl acetate 579.08
    2-(2-methoxypropoxy) propanol 458.23
    mesitylene 201.91
    ε-caprolactone 1179.44
    p-cymene 130.6
    epichlorohydrin 1960.64
    1,1,1-trichloroethane 1486.43
    2-aminoethanol 334.7
    morpholine-4-carbaldehyde 1145.34
    sulfolane 1866.0
    2,2,4-trimethylpentane 41.58
    2-methyltetrahydrofuran 1356.06
    n-hexyl acetate 567.69
    isooctane 35.93
    2-(2-butoxyethoxy)ethanol 620.58
    sec-butyl acetate 429.27
    tert-butyl acetate 677.82
    decalin 70.39
    glycerin 355.63
    diglyme 1056.2
    acrylic acid 635.72
    isopropyl myristate 187.64
    n-butyric acid 1069.51
    acetyl acetate 679.51
    di(2-ethylhexyl) phthalate 203.05
    ethyl propionate 497.46
    nitromethane 1786.83
    1,2-diethoxyethane 649.02
    benzonitrile 685.45
    trioctyl phosphate 135.44
    1-bromopropane 908.69
    gamma-valerolactone 1476.32
    n-decanol 127.95
    triethyl phosphate 189.39
    4-methyl-2-pentanol 301.17
    propionitrile 733.6
    vinylene carbonate 837.44
    1,1,2-trichlorotrifluoroethane 1157.69
    DMS 484.13
    cumene 173.3
    2-octanol 143.77
    2-hexanone 655.57
    octyl acetate 240.26
    limonene 199.7
    1,2-dimethoxyethane 1003.27
    ethyl orthosilicate 175.61
    tributyl phosphate 186.5
    diacetone alcohol 687.72
    N,N-dimethylaniline 345.19
    acrylonitrile 895.5
    aniline 599.74
    1,3-propanediol 553.45
    bromobenzene 956.56
    dibromomethane 1834.12
    1,1,2,2-tetrachloroethane 2542.28
    2-methyl-cyclohexyl acetate 334.61
    tetrabutyl urea 234.43
    diisobutyl methanol 151.89
    2-phenylethanol 403.94
    styrene 372.2
    dioctyl adipate 286.87
    dimethyl sulfate 540.56
    ethyl butyrate 381.26
    methyl lactate 374.27
    butyl lactate 312.19
    diethyl carbonate 281.84
    propanediol butyl ether 431.94
    triethyl orthoformate 244.64
    p-tert-butyltoluene 122.38
    methyl 4-tert-butylbenzoate 396.71
    morpholine 1457.4
    tert-butylamine 521.98
    n-dodecanol 96.33
    dimethoxymethane 817.24
    ethylene carbonate 717.07
    cyrene 439.79
    2-ethoxyethyl acetate 521.36
    2-ethylhexyl acetate 397.37
    1,2,4-trichlorobenzene 828.02
    4-methylpyridine 1229.44
    dibutyl ether 277.28
    2,6-dimethyl-4-heptanol 151.89
    DEF 916.21
    dimethyl isosorbide 688.35
    tetrachloroethylene 1311.11
    eugenol 393.16
    triacetin 524.27
    span 80 372.82
    1,4-butanediol 251.56
    1,1-dichloroethane 1866.28
    2-methyl-1-pentanol 535.05
    methyl formate 538.44
    2-methyl-1-butanol 636.85
    n-decane 23.43
    butyronitrile 884.14
    3,7-dimethyl-1-octanol 235.63
    1-chlorooctane 154.72
    1-chlorotetradecane 60.65
    n-nonane 21.17
    undecane 18.25
    tert-butylcyclohexane 59.31
    cyclooctane 27.78
    cyclopentanol 744.27
    tetrahydropyran 1327.7
    tert-amyl methyl ether 483.6
    2,5,8-trioxanonane 701.51
    1-hexene 268.97
    2-isopropoxyethanol 492.43
    2,2,2-trifluoroethanol 350.95
    methyl butyrate 680.35

    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