4-Heptenoic acid, ethyl ester, (E)-

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  • Identifiers

    CAS number
    54340-70-4

    Molecular formula
    C9H16O2

    SMILES
    CC/C=C/CCC(=O)OCC

  • Odor profile

    Fragrance
    Fruity 93.5%
    Green 90.98%
    Tropical 70.36%
    Apple 64.45%
    Pear 62.92%
    Pineapple 62.62%
    Waxy 58.4%
    Melon 52.26%
    Sweet 50.15%
    Fresh 49.19%

     

    Flavor
    Fruity 75.63%
    Green 53.52%
    Apple 48.31%
    Pear 44.03%
    Tropical 43.71%
    Pineapple 43.69%
    Fresh 36.19%
    Waxy 34.41%
    Cognac 28.75%
    Fruit 28.22%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.2

    pKa est.
    8.73 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    187°C

    Flash point

    • 71.1 ˚C est.

  • Synonyms

    • Ethyl (E)-hept-4-enoate
    • 54340-70-4
    • 4-Heptenoic acid, ethyl ester, (E)-
    • Ethyl (4E)-4-heptenoate
    • Ethyl 4-heptenoate, (E)-
    • Ethyl (E)-4-heptenoate
    • 5OTH5WMU7R
    • (E)-4-Heptenoic acid ethyl ester
    • UNII-5OTH5WMU7R
    • EINECS 259-113-0
    • (E)-ethyl 4-heptenoate
    • SCHEMBL11467652
    • DTXSID401313975
    • DB-220445
    • NS00057528
    • Q27262660

  • Applications

    4-Heptenoic acid, ethyl ester, (E)- (CAS 54340-70-4) is primarily used as a fragrance ingredient/odorant in perfumery and flavor formulations, contributing fruity and green character to aroma profiles. It can also function as a solvent or carrier for fragrance components in cosmetics and household products. The compound serves as a synthetic intermediate in aroma-chemical synthesis and can act as a precursor for specialty polymers in industrial manufacturing. Additionally, it is used as a fragrance additive in coatings and inks to impart an aroma to these products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2025.12
    methanol 2234.97
    isopropanol 1562.26
    water 0.58
    ethyl acetate 2169.43
    n-propanol 1559.53
    acetone 4441.67
    n-butanol 1589.9
    acetonitrile 2929.94
    DMF 5120.42
    toluene 1292.25
    isobutanol 1285.62
    1,4-dioxane 2819.88
    methyl acetate 1939.81
    THF 4023.51
    2-butanone 3021.34
    n-pentanol 1133.69
    sec-butanol 1552.09
    n-hexane 734.3
    ethylene glycol 350.79
    NMP 5040.33
    cyclohexane 667.02
    DMSO 6977.06
    n-butyl acetate 1794.2
    n-octanol 538.64
    chloroform 5188.0
    n-propyl acetate 1455.5
    acetic acid 2574.67
    dichloromethane 5513.2
    cyclohexanone 4185.46
    propylene glycol 502.43
    isopropyl acetate 1311.63
    DMAc 3584.81
    2-ethoxyethanol 1343.47
    isopentanol 1390.72
    n-heptane 189.47
    ethyl formate 1073.47
    1,2-dichloroethane 3888.74
    n-hexanol 1054.4
    2-methoxyethanol 2169.5
    isobutyl acetate 816.58
    tetrachloromethane 854.84
    n-pentyl acetate 1003.71
    transcutol 5969.28
    n-heptanol 372.21
    ethylbenzene 750.88
    MIBK 1217.53
    2-propoxyethanol 1534.96
    tert-butanol 2067.91
    MTBE 2225.3
    2-butoxyethanol 727.42
    propionic acid 1837.2
    o-xylene 739.02
    formic acid 633.15
    diethyl ether 2545.37
    m-xylene 827.19
    p-xylene 877.45
    chlorobenzene 1929.09
    dimethyl carbonate 681.52
    n-octane 67.76
    formamide 1083.52
    cyclopentanone 4460.31
    2-pentanone 2488.51
    anisole 1334.05
    cyclopentyl methyl ether 2594.16
    gamma-butyrolactone 4117.02
    1-methoxy-2-propanol 1734.83
    pyridine 3249.23
    3-pentanone 1911.38
    furfural 2820.75
    n-dodecane 50.17
    diethylene glycol 959.81
    diisopropyl ether 674.26
    tert-amyl alcohol 1869.56
    acetylacetone 2369.87
    n-hexadecane 59.43
    acetophenone 1216.67
    methyl propionate 1740.22
    isopentyl acetate 1458.06
    trichloroethylene 6415.02
    n-nonanol 443.76
    cyclohexanol 1833.0
    benzyl alcohol 929.49
    2-ethylhexanol 713.24
    isooctanol 332.13
    dipropyl ether 923.35
    1,2-dichlorobenzene 1684.86
    ethyl lactate 490.08
    propylene carbonate 1893.67
    n-methylformamide 1926.19
    2-pentanol 1223.9
    n-pentane 389.87
    1-propoxy-2-propanol 1184.18
    1-methoxy-2-propyl acetate 1274.28
    2-(2-methoxypropoxy) propanol 975.51
    mesitylene 515.9
    ε-caprolactone 2864.04
    p-cymene 354.0
    epichlorohydrin 4027.38
    1,1,1-trichloroethane 3260.67
    2-aminoethanol 797.93
    morpholine-4-carbaldehyde 2998.83
    sulfolane 5882.19
    2,2,4-trimethylpentane 198.86
    2-methyltetrahydrofuran 3811.42
    n-hexyl acetate 1492.14
    isooctane 134.34
    2-(2-butoxyethoxy)ethanol 1317.59
    sec-butyl acetate 934.73
    tert-butyl acetate 1483.81
    decalin 326.27
    glycerin 673.98
    diglyme 2231.93
    acrylic acid 1587.18
    isopropyl myristate 483.43
    n-butyric acid 2234.48
    acetyl acetate 1244.3
    di(2-ethylhexyl) phthalate 456.14
    ethyl propionate 1263.3
    nitromethane 4246.35
    1,2-diethoxyethane 1958.01
    benzonitrile 1538.51
    trioctyl phosphate 311.61
    1-bromopropane 2591.8
    gamma-valerolactone 3841.25
    n-decanol 309.4
    triethyl phosphate 463.87
    4-methyl-2-pentanol 585.26
    propionitrile 1935.59
    vinylene carbonate 1636.02
    1,1,2-trichlorotrifluoroethane 2577.05
    DMS 1125.19
    cumene 441.25
    2-octanol 331.22
    2-hexanone 1716.98
    octyl acetate 617.37
    limonene 634.69
    1,2-dimethoxyethane 2458.32
    ethyl orthosilicate 467.7
    tributyl phosphate 505.04
    diacetone alcohol 1427.88
    N,N-dimethylaniline 905.27
    acrylonitrile 2396.76
    aniline 1534.65
    1,3-propanediol 1079.44
    bromobenzene 2311.97
    dibromomethane 4058.2
    1,1,2,2-tetrachloroethane 5221.51
    2-methyl-cyclohexyl acetate 827.99
    tetrabutyl urea 665.1
    diisobutyl methanol 382.48
    2-phenylethanol 803.92
    styrene 1103.47
    dioctyl adipate 764.09
    dimethyl sulfate 1471.31
    ethyl butyrate 1034.24
    methyl lactate 684.28
    butyl lactate 740.72
    diethyl carbonate 683.39
    propanediol butyl ether 923.54
    triethyl orthoformate 663.01
    p-tert-butyltoluene 339.41
    methyl 4-tert-butylbenzoate 797.78
    morpholine 3766.97
    tert-butylamine 1510.31
    n-dodecanol 232.28
    dimethoxymethane 1872.96
    ethylene carbonate 1362.46
    cyrene 869.04
    2-ethoxyethyl acetate 1287.39
    2-ethylhexyl acetate 1173.61
    1,2,4-trichlorobenzene 1878.03
    4-methylpyridine 3438.18
    dibutyl ether 1045.72
    2,6-dimethyl-4-heptanol 382.48
    DEF 3059.73
    dimethyl isosorbide 1526.32
    tetrachloroethylene 3103.47
    eugenol 799.94
    triacetin 1187.55
    span 80 882.42
    1,4-butanediol 449.62
    1,1-dichloroethane 3634.58
    2-methyl-1-pentanol 1142.78
    methyl formate 1208.66
    2-methyl-1-butanol 1435.95
    n-decane 90.46
    butyronitrile 2153.0
    3,7-dimethyl-1-octanol 621.99
    1-chlorooctane 479.97
    1-chlorotetradecane 169.49
    n-nonane 95.78
    undecane 64.74
    tert-butylcyclohexane 275.55
    cyclooctane 189.11
    cyclopentanol 1872.79
    tetrahydropyran 3728.4
    tert-amyl methyl ether 1655.23
    2,5,8-trioxanonane 1455.84
    1-hexene 1700.77
    2-isopropoxyethanol 965.48
    2,2,2-trifluoroethanol 653.86
    methyl butyrate 1782.07

    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