Ethyl (E)-2-heptenoate

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  • Identifiers

    CAS number
    54340-72-6

    Molecular formula
    C9H16O2

    SMILES
    CCCC/C=C/C(=O)OCC

  • Odor profile

    Fragrance
    Fruity 94.81%
    Green 88.23%
    Tropical 63.01%
    Pear 62.08%
    Apple 60.34%
    Waxy 59.59%
    Pineapple 59.22%
    Fatty 54.52%
    Sweet 50.31%
    Melon 48.13%

     

    Flavor
    Fruity 83.01%
    Green 74.25%
    Apple 51.95%
    Waxy 46.38%
    Pear 45.98%
    Tropical 43.88%
    Pineapple 41.32%
    Sweet 40.65%
    Fruit 38.39%
    Fatty 37.72%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.24 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 72.47 ˚C est.

  • Synonyms

    • Ethyl 2-heptenoate
    • ethyl (E)-hept-2-enoate
    • ethyl hept-2-enoate
    • 54340-72-6
    • XYH9LG7DSY
    • ethyl trans-2-heptenoate
    • Ethyl (E)-2-heptenoate
    • 2-Heptenoic acid, ethyl ester, (E)-
    • UNII-XYH9LG7DSY
    • (E)-2-Ethyl heptenoate
    • NSC-244958
    • 2-Heptenoic acid, ethyl ester, (2E)-
    • 2-Heptenoic acid, ethyl ester
    • (E)-ETHYL 2-HEPTENOATE
    • CHEBI:87688
    • DTXSID70866418
    • NSC 244958
    • DTXSID301316102
    • 2351-88-4
    • 2-Heptenoicacid, ethyl ester, (2E)-
    • Ethyl (2E)-2-heptenoate
    • Ethyl (2E)-2-heptenoate #
    • SCHEMBL1885350
    • DTXCID80814703
    • DTXCID80909986
    • CHEBI:171781
    • (E)-hept-2-enoic acid ethyl ester
    • NSC244951
    • NSC244958
    • AKOS006274579
    • NSC-244951
    • DB-370520
    • NS00120892
    • 611-125-0

  • Applications

    Ethyl (E)-2-heptenoate (CAS 54340-72-6) is primarily used as a fragrance ingredient in perfumery and personal care, contributing fruity, green notes to compositions in products such as perfumes, lotions, and shower gels. It is also evaluated as a flavor/aroma ingredient in permissible processed foods and beverages, adding fruity characteristics where allowed. In cosmetics and household products, it serves as a fragrance additive in detergents, fabric care products, and air fresheners. In industrial manufacturing, it can function as an intermediate in the synthesis of other aroma compounds and as a precursor in fragrance-related chemistry. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4010.57
    methanol 4785.16
    isopropanol 2829.67
    water 0.3
    ethyl acetate 3106.81
    n-propanol 2817.85
    acetone 6439.01
    n-butanol 2655.21
    acetonitrile 3528.69
    DMF 7119.37
    toluene 1385.09
    isobutanol 2071.3
    1,4-dioxane 3158.74
    methyl acetate 2499.57
    THF 4926.2
    2-butanone 3748.25
    n-pentanol 1701.13
    sec-butanol 2478.13
    n-hexane 678.31
    ethylene glycol 526.46
    NMP 5239.55
    cyclohexane 756.42
    DMSO 7962.16
    n-butyl acetate 2319.21
    n-octanol 612.87
    chloroform 5581.16
    n-propyl acetate 1678.41
    acetic acid 3368.14
    dichloromethane 5898.77
    cyclohexanone 5025.45
    propylene glycol 820.9
    isopropyl acetate 1541.41
    DMAc 3275.85
    2-ethoxyethanol 1547.6
    isopentanol 2091.62
    n-heptane 176.92
    ethyl formate 1528.02
    1,2-dichloroethane 4563.37
    n-hexanol 1700.9
    2-methoxyethanol 3158.23
    isobutyl acetate 842.5
    tetrachloromethane 786.93
    n-pentyl acetate 1039.04
    transcutol 5635.82
    n-heptanol 506.04
    ethylbenzene 677.91
    MIBK 1367.38
    2-propoxyethanol 2010.87
    tert-butanol 2973.18
    MTBE 2544.86
    2-butoxyethanol 877.84
    propionic acid 2293.88
    o-xylene 678.58
    formic acid 746.52
    diethyl ether 3040.05
    m-xylene 838.13
    p-xylene 813.58
    chlorobenzene 1989.23
    dimethyl carbonate 716.54
    n-octane 65.62
    formamide 1262.55
    cyclopentanone 5114.26
    2-pentanone 3246.74
    anisole 1231.58
    cyclopentyl methyl ether 2883.53
    gamma-butyrolactone 4791.66
    1-methoxy-2-propanol 2386.61
    pyridine 3927.37
    3-pentanone 2073.33
    furfural 3145.64
    n-dodecane 46.56
    diethylene glycol 1255.76
    diisopropyl ether 672.52
    tert-amyl alcohol 2440.58
    acetylacetone 2692.69
    n-hexadecane 56.34
    acetophenone 1121.22
    methyl propionate 2262.64
    isopentyl acetate 1715.48
    trichloroethylene 7387.53
    n-nonanol 502.75
    cyclohexanol 2607.23
    benzyl alcohol 1028.66
    2-ethylhexanol 905.85
    isooctanol 424.18
    dipropyl ether 1002.6
    1,2-dichlorobenzene 1623.97
    ethyl lactate 533.37
    propylene carbonate 2149.63
    n-methylformamide 2800.41
    2-pentanol 1848.17
    n-pentane 436.05
    1-propoxy-2-propanol 1536.19
    1-methoxy-2-propyl acetate 1448.64
    2-(2-methoxypropoxy) propanol 962.03
    mesitylene 489.87
    ε-caprolactone 3209.43
    p-cymene 338.7
    epichlorohydrin 4728.42
    1,1,1-trichloroethane 3479.24
    2-aminoethanol 1204.42
    morpholine-4-carbaldehyde 3045.51
    sulfolane 6039.03
    2,2,4-trimethylpentane 165.09
    2-methyltetrahydrofuran 4448.66
    n-hexyl acetate 1484.0
    isooctane 130.06
    2-(2-butoxyethoxy)ethanol 1445.17
    sec-butyl acetate 976.64
    tert-butyl acetate 1638.36
    decalin 273.2
    glycerin 911.94
    diglyme 2348.75
    acrylic acid 1906.28
    isopropyl myristate 459.85
    n-butyric acid 3298.97
    acetyl acetate 1366.78
    di(2-ethylhexyl) phthalate 430.56
    ethyl propionate 1363.52
    nitromethane 4994.66
    1,2-diethoxyethane 1906.84
    benzonitrile 1633.19
    trioctyl phosphate 309.78
    1-bromopropane 2982.65
    gamma-valerolactone 4424.23
    n-decanol 346.79
    triethyl phosphate 422.82
    4-methyl-2-pentanol 755.54
    propionitrile 2321.35
    vinylene carbonate 1883.21
    1,1,2-trichlorotrifluoroethane 2990.66
    DMS 1018.83
    cumene 391.99
    2-octanol 417.59
    2-hexanone 1932.62
    octyl acetate 621.63
    limonene 626.32
    1,2-dimethoxyethane 2822.0
    ethyl orthosilicate 423.83
    tributyl phosphate 462.64
    diacetone alcohol 1644.23
    N,N-dimethylaniline 773.75
    acrylonitrile 2913.86
    aniline 1827.88
    1,3-propanediol 1649.11
    bromobenzene 2267.22
    dibromomethane 4344.32
    1,1,2,2-tetrachloroethane 5828.53
    2-methyl-cyclohexyl acetate 797.4
    tetrabutyl urea 618.62
    diisobutyl methanol 445.66
    2-phenylethanol 970.41
    styrene 1020.2
    dioctyl adipate 694.42
    dimethyl sulfate 1324.31
    ethyl butyrate 1121.34
    methyl lactate 865.73
    butyl lactate 819.86
    diethyl carbonate 665.18
    propanediol butyl ether 1127.35
    triethyl orthoformate 640.23
    p-tert-butyltoluene 329.56
    methyl 4-tert-butylbenzoate 729.31
    morpholine 4798.15
    tert-butylamine 1983.31
    n-dodecanol 254.51
    dimethoxymethane 2426.51
    ethylene carbonate 1504.21
    cyrene 809.28
    2-ethoxyethyl acetate 1296.08
    2-ethylhexyl acetate 1276.11
    1,2,4-trichlorobenzene 1837.54
    4-methylpyridine 3949.65
    dibutyl ether 1046.3
    2,6-dimethyl-4-heptanol 445.66
    DEF 3632.54
    dimethyl isosorbide 1506.08
    tetrachloroethylene 3311.35
    eugenol 814.45
    triacetin 1088.68
    span 80 974.19
    1,4-butanediol 653.05
    1,1-dichloroethane 4306.27
    2-methyl-1-pentanol 1426.9
    methyl formate 1724.34
    2-methyl-1-butanol 2001.32
    n-decane 85.97
    butyronitrile 2840.18
    3,7-dimethyl-1-octanol 668.9
    1-chlorooctane 480.35
    1-chlorotetradecane 164.81
    n-nonane 92.68
    undecane 61.33
    tert-butylcyclohexane 234.62
    cyclooctane 178.61
    cyclopentanol 2621.43
    tetrahydropyran 4865.95
    tert-amyl methyl ether 1635.65
    2,5,8-trioxanonane 1522.99
    1-hexene 1944.54
    2-isopropoxyethanol 1081.15
    2,2,2-trifluoroethanol 685.12
    methyl butyrate 2045.24

    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