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

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  • Identifiers

    CAS number
    54004-29-4

    Molecular formula
    C8H14O2

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

    Safety labels

  • Odor profile

    Fragrance
    Fruity 94.81%
    Green 94.06%
    Tropical 68.36%
    Apple 64.03%
    Sweet 61.53%
    Pear 60.57%
    Fresh 57.38%
    Melon 57.08%
    Pineapple 57.04%
    Waxy 55.72%

     

    Flavor
    Fruity 64.27%
    Green 42.47%
    Apple 36.34%
    Pear 34.39%
    Fresh 34.03%
    Tropical 32.84%
    Floral 29.28%
    Waxy 28.3%
    Pineapple 25.81%
    Fatty 23.65%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.61 (weak base)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    174°C

    Flash point

    • 61.95 ˚C est.

  • Synonyms

    • methyl (E)-hept-4-enoate
    • 4-Heptenoic acid, methyl ester, (E)-
    • 54004-29-4
    • methyl 4-heptenoate
    • (E)-4-Heptenoic acid methyl ester
    • Methyl (4E)-4-heptenoate
    • Methyl (4E)-4-heptenoate #
    • SCHEMBL16287965
    • CVDVXDORDMZHRW-SNAWJCMRSA-N
    • (E)-hept-4-enoic acid methyl ester
    • DB-353540
    • 54004-29-4

  • Applications

    4-Heptenoic acid, methyl ester, (E)- (CAS 54004-29-4) finds use as a fragrance ingredient and aroma compound in perfumery and flavor applications; as an intermediate in organic synthesis for other ester or aroma compounds; in cosmetics and personal care formulations as a fragrance constituent; as a reactive monomer or comonomer in specialty polymers and polyester resins for coatings and related industrial applications; and may be evaluated for use in coatings or adhesives depending on processing conditions and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1584.55
    methanol 1746.13
    isopropanol 1117.56
    water 0.84
    ethyl acetate 1459.41
    n-propanol 1136.82
    acetone 3132.36
    n-butanol 1048.63
    acetonitrile 1966.36
    DMF 3764.36
    toluene 748.41
    isobutanol 854.56
    1,4-dioxane 1926.18
    methyl acetate 1276.22
    THF 2739.41
    2-butanone 1960.79
    n-pentanol 762.44
    sec-butanol 1054.09
    n-hexane 250.69
    ethylene glycol 298.34
    NMP 3537.4
    cyclohexane 227.32
    DMSO 5402.7
    n-butyl acetate 1007.66
    n-octanol 273.29
    chloroform 3334.88
    n-propyl acetate 929.59
    acetic acid 1928.9
    dichloromethane 3512.98
    cyclohexanone 2340.59
    propylene glycol 425.68
    isopropyl acetate 822.23
    DMAc 2357.95
    2-ethoxyethanol 1139.3
    isopentanol 911.43
    n-heptane 64.22
    ethyl formate 796.97
    1,2-dichloroethane 2501.39
    n-hexanol 587.65
    2-methoxyethanol 1770.41
    isobutyl acetate 494.07
    tetrachloromethane 584.07
    n-pentyl acetate 525.67
    transcutol 5180.86
    n-heptanol 220.14
    ethylbenzene 433.33
    MIBK 730.89
    2-propoxyethanol 1012.52
    tert-butanol 1564.38
    MTBE 1491.9
    2-butoxyethanol 519.83
    propionic acid 1247.59
    o-xylene 460.98
    formic acid 655.37
    diethyl ether 1446.32
    m-xylene 469.44
    p-xylene 512.9
    chlorobenzene 1160.16
    dimethyl carbonate 472.86
    n-octane 22.26
    formamide 1182.45
    cyclopentanone 2967.17
    2-pentanone 1467.93
    anisole 951.05
    cyclopentyl methyl ether 1511.96
    gamma-butyrolactone 2923.87
    1-methoxy-2-propanol 1304.12
    pyridine 2113.47
    3-pentanone 1137.97
    furfural 2256.86
    n-dodecane 16.68
    diethylene glycol 723.99
    diisopropyl ether 362.08
    tert-amyl alcohol 1406.13
    acetylacetone 1564.05
    n-hexadecane 20.09
    acetophenone 858.13
    methyl propionate 1105.21
    isopentyl acetate 838.93
    trichloroethylene 4671.35
    n-nonanol 226.1
    cyclohexanol 1069.78
    benzyl alcohol 669.61
    2-ethylhexanol 378.42
    isooctanol 197.49
    dipropyl ether 469.61
    1,2-dichlorobenzene 1064.33
    ethyl lactate 357.19
    propylene carbonate 1275.24
    n-methylformamide 1558.15
    2-pentanol 741.87
    n-pentane 148.68
    1-propoxy-2-propanol 731.46
    1-methoxy-2-propyl acetate 861.56
    2-(2-methoxypropoxy) propanol 694.97
    mesitylene 276.39
    ε-caprolactone 1763.12
    p-cymene 193.31
    epichlorohydrin 3004.75
    1,1,1-trichloroethane 2229.03
    2-aminoethanol 709.11
    morpholine-4-carbaldehyde 2232.86
    sulfolane 4285.86
    2,2,4-trimethylpentane 96.87
    2-methyltetrahydrofuran 2536.33
    n-hexyl acetate 774.14
    isooctane 63.97
    2-(2-butoxyethoxy)ethanol 946.04
    sec-butyl acetate 602.99
    tert-butyl acetate 998.87
    decalin 137.37
    glycerin 573.09
    diglyme 1742.8
    acrylic acid 1138.2
    isopropyl myristate 250.5
    n-butyric acid 1465.47
    acetyl acetate 848.8
    di(2-ethylhexyl) phthalate 263.68
    ethyl propionate 794.24
    nitromethane 3313.9
    1,2-diethoxyethane 1235.64
    benzonitrile 983.52
    trioctyl phosphate 171.89
    1-bromopropane 1447.04
    gamma-valerolactone 2693.11
    n-decanol 157.06
    triethyl phosphate 288.51
    4-methyl-2-pentanol 370.2
    propionitrile 1217.19
    vinylene carbonate 1089.84
    1,1,2-trichlorotrifluoroethane 2110.55
    DMS 704.33
    cumene 262.46
    2-octanol 174.97
    2-hexanone 1056.72
    octyl acetate 320.57
    limonene 326.49
    1,2-dimethoxyethane 1700.79
    ethyl orthosilicate 284.65
    tributyl phosphate 284.28
    diacetone alcohol 1082.01
    N,N-dimethylaniline 612.94
    acrylonitrile 1604.77
    aniline 1069.6
    1,3-propanediol 906.03
    bromobenzene 1304.22
    dibromomethane 2402.29
    1,1,2,2-tetrachloroethane 3692.01
    2-methyl-cyclohexyl acetate 508.34
    tetrabutyl urea 364.98
    diisobutyl methanol 215.5
    2-phenylethanol 515.29
    styrene 619.2
    dioctyl adipate 432.27
    dimethyl sulfate 1023.45
    ethyl butyrate 630.53
    methyl lactate 504.22
    butyl lactate 459.02
    diethyl carbonate 427.21
    propanediol butyl ether 673.86
    triethyl orthoformate 398.68
    p-tert-butyltoluene 187.57
    methyl 4-tert-butylbenzoate 519.54
    morpholine 2682.31
    tert-butylamine 1057.15
    n-dodecanol 112.89
    dimethoxymethane 1297.6
    ethylene carbonate 865.56
    cyrene 648.21
    2-ethoxyethyl acetate 837.51
    2-ethylhexyl acetate 676.88
    1,2,4-trichlorobenzene 1289.27
    4-methylpyridine 2133.22
    dibutyl ether 482.52
    2,6-dimethyl-4-heptanol 215.5
    DEF 1905.27
    dimethyl isosorbide 1100.0
    tetrachloroethylene 2280.09
    eugenol 564.44
    triacetin 741.54
    span 80 579.79
    1,4-butanediol 368.85
    1,1-dichloroethane 2339.25
    2-methyl-1-pentanol 760.68
    methyl formate 948.42
    2-methyl-1-butanol 955.56
    n-decane 30.99
    butyronitrile 1248.39
    3,7-dimethyl-1-octanol 340.84
    1-chlorooctane 209.86
    1-chlorotetradecane 72.13
    n-nonane 31.37
    undecane 22.05
    tert-butylcyclohexane 125.64
    cyclooctane 65.57
    cyclopentanol 1178.19
    tetrahydropyran 2187.55
    tert-amyl methyl ether 1061.44
    2,5,8-trioxanonane 1092.41
    1-hexene 743.0
    2-isopropoxyethanol 767.62
    2,2,2-trifluoroethanol 532.76
    methyl butyrate 1128.08

    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