Allyl Heptanoate

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  • Identifiers

    CAS number
    142-19-8

    Molecular formula
    C10H18O2

    SMILES
    CCCCCCC(=O)OCC=C

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 96.58%
    Pineapple 76.03%
    Sweet 69.24%
    Green 61.57%
    Waxy 60.44%
    Winey 56.85%
    Apple 55.81%
    Tropical 54.0%
    Fatty 53.24%
    Banana 48.69%

     

    Flavor
    Fruity 77.8%
    Green 52.22%
    Pineapple 50.61%
    Sweet 42.66%
    Tropical 42.47%
    Apple 40.88%
    Waxy 37.55%
    Fatty 37.16%
    Pear 34.37%
    Fruit 33.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.04 (weak base)

    Molecular weight
    170.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 210.00 to 212.00 °C. @ 760.00 mm Hg

    Flash point

    • 80.4 ˚C est.

    Solubility expt.

    • 63 mg/L @ 20 °C (exp)
    • 1ml in 1ml 95% ethanol (in ethanol)

  • Synonyms

    • Allyl heptanoate
    • 142-19-8
    • Allyl heptylate
    • Allyl enanthate
    • 2-Propenyl heptanoate
    • Allyl heptoate
    • Heptanoic acid, 2-propenyl ester
    • Prop-2-en-1-yl heptanoate
    • prop-2-enyl heptanoate
    • HEPTANOIC ACID, ALLYL ESTER
    • Allylester kyseliny enanthove
    • FEMA No. 2031
    • Heptanoic acid, 2-propen-1-yl ester
    • Allyl n-heptanoate
    • Allyl heptanoate (natural)
    • NSC 20969
    • allyl oenanthate
    • UNII-AU4CYG9V68
    • EINECS 205-527-1
    • AU4CYG9V68
    • Allylester kyseliny enanthove [Czech]
    • DTXSID3044754
    • AI3-36009
    • ALLYL HEPATONATE
    • NSC-20969
    • ALLYL HEPTANOATE [FCC]
    • ALLYL HEPTANOATE [FHFI]
    • DTXCID1024754
    • EC 205-527-1
    • Heptanoic Acid Allyl Ester
    • MFCD00038341
    • SCHEMBL20820
    • WLN: 6VO2U1
    • CHEMBL2268885
    • CHEBI:180216
    • NSC20969
    • Tox21_301779
    • LMFA07010746
    • AKOS015907954
    • Allyl heptanoate, natural, 98%, FG
    • Allyl heptanoate, >=97%, FCC, FG
    • CS-W017692
    • HY-W016976
    • NCGC00256018-01
    • BS-42270
    • CAS-142-19-8
    • DB-063424
    • A2119
    • NS00005496
    • A50640
    • Q10286055
    • 205-527-1

  • Applications

    Allyl heptanoate (CAS 142-19-8) is a high-value fruity ester widely applied in flavor and fragrance industries to reproduce ripe banana, pineapple, mango, orange and other tropical notes; it is commonly added to tobacco, liqueurs, candies, soft drinks, dairy products and baked goods to deepen and brighten taste; in cosmetics it appears in perfumes, shampoos, soaps and personal-care items to provide a fresh, sweet and long-lasting character; within household fragrances Allyl heptanoate contributes pleasant aromas to detergents, deodorizers, scented candles and diffuser oils; moreover, the compound is studied as an organic intermediate for pharmaceuticals and agrochemicals and is employed as an analytical standard in GC/MS for simulating natural flavor profiles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3962.48
    methanol 4623.52
    isopropanol 2798.95
    water 0.13
    ethyl acetate 3987.93
    n-propanol 2739.39
    acetone 7071.09
    n-butanol 2575.24
    acetonitrile 3305.29
    DMF 5531.95
    toluene 1422.74
    isobutanol 2087.35
    1,4-dioxane 2985.7
    methyl acetate 2844.72
    THF 5078.83
    2-butanone 4740.29
    n-pentanol 1852.08
    sec-butanol 2663.3
    n-hexane 698.89
    ethylene glycol 303.0
    NMP 3643.62
    cyclohexane 655.84
    DMSO 6642.27
    n-butyl acetate 3372.69
    n-octanol 708.22
    chloroform 4717.49
    n-propyl acetate 2564.81
    acetic acid 2523.6
    dichloromethane 5107.64
    cyclohexanone 5597.16
    propylene glycol 566.17
    isopropyl acetate 2211.06
    DMAc 3271.97
    2-ethoxyethanol 1721.95
    isopentanol 2366.69
    n-heptane 198.31
    ethyl formate 1772.8
    1,2-dichloroethane 4071.12
    n-hexanol 1944.19
    2-methoxyethanol 2955.14
    isobutyl acetate 1303.46
    tetrachloromethane 643.26
    n-pentyl acetate 1474.23
    transcutol 6958.58
    n-heptanol 591.51
    ethylbenzene 875.63
    MIBK 1763.92
    2-propoxyethanol 2436.38
    tert-butanol 3115.48
    MTBE 3476.55
    2-butoxyethanol 1053.11
    propionic acid 1930.58
    o-xylene 811.11
    formic acid 520.9
    diethyl ether 3625.12
    m-xylene 917.15
    p-xylene 1029.05
    chlorobenzene 1963.63
    dimethyl carbonate 658.46
    n-octane 75.13
    formamide 857.46
    cyclopentanone 5070.23
    2-pentanone 4087.28
    anisole 1420.99
    cyclopentyl methyl ether 2947.68
    gamma-butyrolactone 4398.51
    1-methoxy-2-propanol 2336.76
    pyridine 3822.95
    3-pentanone 2476.35
    furfural 2968.95
    n-dodecane 51.42
    diethylene glycol 1214.87
    diisopropyl ether 888.12
    tert-amyl alcohol 2838.57
    acetylacetone 3148.28
    n-hexadecane 62.3
    acetophenone 1404.06
    methyl propionate 2377.74
    isopentyl acetate 2504.14
    trichloroethylene 6697.66
    n-nonanol 571.98
    cyclohexanol 2345.76
    benzyl alcohol 1096.12
    2-ethylhexanol 1186.73
    isooctanol 513.38
    dipropyl ether 1365.64
    1,2-dichlorobenzene 1609.44
    ethyl lactate 619.34
    propylene carbonate 2097.61
    n-methylformamide 2155.88
    2-pentanol 2072.92
    n-pentane 384.73
    1-propoxy-2-propanol 1924.35
    1-methoxy-2-propyl acetate 1928.29
    2-(2-methoxypropoxy) propanol 1097.64
    mesitylene 544.96
    ε-caprolactone 3536.66
    p-cymene 424.28
    epichlorohydrin 4514.48
    1,1,1-trichloroethane 3333.54
    2-aminoethanol 862.48
    morpholine-4-carbaldehyde 2655.93
    sulfolane 4515.38
    2,2,4-trimethylpentane 174.3
    2-methyltetrahydrofuran 4458.13
    n-hexyl acetate 1842.09
    isooctane 140.75
    2-(2-butoxyethoxy)ethanol 1607.61
    sec-butyl acetate 1533.83
    tert-butyl acetate 2080.85
    decalin 288.67
    glycerin 594.14
    diglyme 2799.36
    acrylic acid 1375.41
    isopropyl myristate 548.88
    n-butyric acid 3334.94
    acetyl acetate 1663.14
    di(2-ethylhexyl) phthalate 474.63
    ethyl propionate 1898.48
    nitromethane 4485.61
    1,2-diethoxyethane 2697.2
    benzonitrile 1803.88
    trioctyl phosphate 342.77
    1-bromopropane 2948.39
    gamma-valerolactone 4181.19
    n-decanol 385.22
    triethyl phosphate 512.3
    4-methyl-2-pentanol 922.8
    propionitrile 2427.5
    vinylene carbonate 1749.4
    1,1,2-trichlorotrifluoroethane 2514.13
    DMS 1218.09
    cumene 488.39
    2-octanol 509.62
    2-hexanone 2800.66
    octyl acetate 701.7
    limonene 756.75
    1,2-dimethoxyethane 3296.25
    ethyl orthosilicate 522.13
    tributyl phosphate 518.92
    diacetone alcohol 1828.74
    N,N-dimethylaniline 880.14
    acrylonitrile 2739.03
    aniline 1530.27
    1,3-propanediol 1313.74
    bromobenzene 2234.67
    dibromomethane 3863.5
    1,1,2,2-tetrachloroethane 5135.55
    2-methyl-cyclohexyl acetate 1043.89
    tetrabutyl urea 672.1
    diisobutyl methanol 571.11
    2-phenylethanol 1120.45
    styrene 1219.25
    dioctyl adipate 800.42
    dimethyl sulfate 1045.73
    ethyl butyrate 1648.89
    methyl lactate 770.61
    butyl lactate 957.69
    diethyl carbonate 901.22
    propanediol butyl ether 1122.45
    triethyl orthoformate 869.38
    p-tert-butyltoluene 403.74
    methyl 4-tert-butylbenzoate 850.09
    morpholine 4297.99
    tert-butylamine 1912.21
    n-dodecanol 280.45
    dimethoxymethane 2408.3
    ethylene carbonate 1484.36
    cyrene 818.76
    2-ethoxyethyl acetate 1693.57
    2-ethylhexyl acetate 1860.51
    1,2,4-trichlorobenzene 1764.13
    4-methylpyridine 4046.79
    dibutyl ether 1437.25
    2,6-dimethyl-4-heptanol 571.11
    DEF 3675.97
    dimethyl isosorbide 1637.43
    tetrachloroethylene 2945.05
    eugenol 888.97
    triacetin 1253.61
    span 80 1009.62
    1,4-butanediol 556.63
    1,1-dichloroethane 4158.37
    2-methyl-1-pentanol 1779.95
    methyl formate 1431.42
    2-methyl-1-butanol 2191.66
    n-decane 101.73
    butyronitrile 3074.63
    3,7-dimethyl-1-octanol 814.81
    1-chlorooctane 565.8
    1-chlorotetradecane 174.05
    n-nonane 108.74
    undecane 69.26
    tert-butylcyclohexane 260.44
    cyclooctane 168.67
    cyclopentanol 2124.04
    tetrahydropyran 5038.56
    tert-amyl methyl ether 2240.55
    2,5,8-trioxanonane 1722.91
    1-hexene 2265.85
    2-isopropoxyethanol 1367.98
    2,2,2-trifluoroethanol 476.52
    methyl butyrate 2900.15

    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