3-Heptenoic acid, ethyl ester

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  • Identifiers

    CAS number
    21994-75-2

    Molecular formula
    C9H16O2

    SMILES
    CCCC=CCC(=O)OCC

    Safety labels

  • Odor profile

    Fragrance
    Fruity 92.77%
    Green 87.11%
    Tropical 68.37%
    Pear 64.9%
    Apple 63.53%
    Pineapple 62.52%
    Waxy 55.72%
    Melon 51.32%
    Fresh 45.85%
    Fatty 43.79%

     

    Flavor
    Fruity 58.8%
    Green 45.06%
    Tropical 38.69%
    Pear 35.1%
    Apple 34.66%
    Waxy 33.36%
    Pineapple 33.1%
    Fresh 32.59%
    Fatty 25.26%
    Sweet 24.95%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.6 (weak base)

    Molecular weight
    156.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    191°C

    Flash point

    • 70.79 ˚C est.

  • Synonyms

    • 3-Heptenoic acid, ethyl ester
    • 21994-75-2
    • ETHYL HEPT-3-ENOATE
    • SCHEMBL10892994
    • DTXSID50336422
    • 21994-75-2

  • Applications

    3-Heptenoic acid, ethyl ester (CAS 21994-75-2) is commonly used as a fragrance ingredient and odorant in perfumery and cosmetics, leveraging its unsaturated ester structure to contribute fruity or green notes. It is also employed as an intermediate in organic synthesis to access other fragrance and flavor compounds; in the flavor and beverage sector it can serve as an aroma component; in household cleaning products as part of fragrance systems; and in industrial manufacturing as a building block for the synthesis of specialty esters and fragrance materials. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2121.65
    methanol 2529.51
    isopropanol 1503.5
    water 0.47
    ethyl acetate 1599.0
    n-propanol 1492.97
    acetone 3511.18
    n-butanol 1435.16
    acetonitrile 1884.71
    DMF 4124.85
    toluene 863.68
    isobutanol 1150.16
    1,4-dioxane 2127.63
    methyl acetate 1428.35
    THF 3104.79
    2-butanone 2171.59
    n-pentanol 1017.1
    sec-butanol 1319.46
    n-hexane 485.5
    ethylene glycol 399.01
    NMP 3534.78
    cyclohexane 468.31
    DMSO 5246.38
    n-butyl acetate 1280.97
    n-octanol 404.13
    chloroform 3761.83
    n-propyl acetate 949.99
    acetic acid 2176.61
    dichloromethane 3701.61
    cyclohexanone 3020.48
    propylene glycol 561.21
    isopropyl acetate 918.65
    DMAc 2423.4
    2-ethoxyethanol 1063.84
    isopentanol 1171.38
    n-heptane 126.35
    ethyl formate 805.05
    1,2-dichloroethane 2634.9
    n-hexanol 990.3
    2-methoxyethanol 1918.42
    isobutyl acetate 538.98
    tetrachloromethane 563.68
    n-pentyl acetate 653.71
    transcutol 4455.23
    n-heptanol 298.31
    ethylbenzene 460.93
    MIBK 848.04
    2-propoxyethanol 1328.41
    tert-butanol 1822.13
    MTBE 1606.06
    2-butoxyethanol 569.71
    propionic acid 1420.51
    o-xylene 467.95
    formic acid 539.11
    diethyl ether 1841.97
    m-xylene 556.09
    p-xylene 536.08
    chlorobenzene 1271.85
    dimethyl carbonate 481.63
    n-octane 44.52
    formamide 806.35
    cyclopentanone 3129.08
    2-pentanone 1815.71
    anisole 856.31
    cyclopentyl methyl ether 1803.19
    gamma-butyrolactone 2849.63
    1-methoxy-2-propanol 1497.56
    pyridine 2293.69
    3-pentanone 1258.85
    furfural 1974.85
    n-dodecane 33.51
    diethylene glycol 901.52
    diisopropyl ether 436.53
    tert-amyl alcohol 1465.53
    acetylacetone 1692.67
    n-hexadecane 40.06
    acetophenone 795.19
    methyl propionate 1278.08
    isopentyl acetate 1046.77
    trichloroethylene 4418.85
    n-nonanol 329.83
    cyclohexanol 1546.26
    benzyl alcohol 701.67
    2-ethylhexanol 583.31
    isooctanol 259.32
    dipropyl ether 636.44
    1,2-dichlorobenzene 1071.9
    ethyl lactate 364.59
    propylene carbonate 1326.38
    n-methylformamide 1534.61
    2-pentanol 1003.3
    n-pentane 276.61
    1-propoxy-2-propanol 987.63
    1-methoxy-2-propyl acetate 957.76
    2-(2-methoxypropoxy) propanol 749.78
    mesitylene 344.66
    ε-caprolactone 1952.75
    p-cymene 238.99
    epichlorohydrin 2833.27
    1,1,1-trichloroethane 2224.58
    2-aminoethanol 816.61
    morpholine-4-carbaldehyde 2152.91
    sulfolane 4050.99
    2,2,4-trimethylpentane 124.81
    2-methyltetrahydrofuran 2742.09
    n-hexyl acetate 1005.19
    isooctane 89.91
    2-(2-butoxyethoxy)ethanol 1041.46
    sec-butyl acetate 610.4
    tert-butyl acetate 1041.05
    decalin 210.69
    glycerin 703.23
    diglyme 1724.11
    acrylic acid 1269.04
    isopropyl myristate 325.0
    n-butyric acid 1867.36
    acetyl acetate 892.16
    di(2-ethylhexyl) phthalate 334.84
    ethyl propionate 818.53
    nitromethane 3060.2
    1,2-diethoxyethane 1317.07
    benzonitrile 1008.89
    trioctyl phosphate 226.77
    1-bromopropane 1747.5
    gamma-valerolactone 2742.92
    n-decanol 231.18
    triethyl phosphate 316.4
    4-methyl-2-pentanol 458.96
    propionitrile 1308.68
    vinylene carbonate 1158.46
    1,1,2-trichlorotrifluoroethane 2057.73
    DMS 763.05
    cumene 278.59
    2-octanol 247.73
    2-hexanone 1173.5
    octyl acetate 422.81
    limonene 439.49
    1,2-dimethoxyethane 1831.91
    ethyl orthosilicate 318.52
    tributyl phosphate 346.38
    diacetone alcohol 1084.7
    N,N-dimethylaniline 581.21
    acrylonitrile 1603.75
    aniline 1146.44
    1,3-propanediol 1022.26
    bromobenzene 1453.37
    dibromomethane 2700.82
    1,1,2,2-tetrachloroethane 3755.76
    2-methyl-cyclohexyl acetate 570.56
    tetrabutyl urea 457.33
    diisobutyl methanol 291.16
    2-phenylethanol 646.85
    styrene 660.64
    dioctyl adipate 535.19
    dimethyl sulfate 968.9
    ethyl butyrate 692.81
    methyl lactate 569.65
    butyl lactate 549.83
    diethyl carbonate 457.78
    propanediol butyl ether 783.67
    triethyl orthoformate 449.16
    p-tert-butyltoluene 232.63
    methyl 4-tert-butylbenzoate 558.68
    morpholine 2882.63
    tert-butylamine 1218.47
    n-dodecanol 172.84
    dimethoxymethane 1450.93
    ethylene carbonate 938.04
    cyrene 657.66
    2-ethoxyethyl acetate 878.14
    2-ethylhexyl acetate 800.17
    1,2,4-trichlorobenzene 1223.52
    4-methylpyridine 2246.62
    dibutyl ether 680.21
    2,6-dimethyl-4-heptanol 291.16
    DEF 2044.32
    dimethyl isosorbide 1146.01
    tetrachloroethylene 2154.75
    eugenol 590.11
    triacetin 835.97
    span 80 700.82
    1,4-butanediol 439.81
    1,1-dichloroethane 2489.51
    2-methyl-1-pentanol 897.0
    methyl formate 958.24
    2-methyl-1-butanol 1175.15
    n-decane 60.42
    butyronitrile 1529.42
    3,7-dimethyl-1-octanol 456.94
    1-chlorooctane 323.66
    1-chlorotetradecane 117.76
    n-nonane 63.03
    undecane 43.47
    tert-butylcyclohexane 177.79
    cyclooctane 127.31
    cyclopentanol 1546.3
    tetrahydropyran 2879.7
    tert-amyl methyl ether 1107.44
    2,5,8-trioxanonane 1163.32
    1-hexene 1168.88
    2-isopropoxyethanol 754.77
    2,2,2-trifluoroethanol 506.04
    methyl butyrate 1159.92

    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