Heptanoic acid, 3-hexenyl ester, (Z)-

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  • Identifiers

    CAS number
    61444-39-1

    Molecular formula
    C13H24O2

    SMILES
    CCCCCCC(=O)OCC/C=C\CC

  • Odor profile

    Fragrance
    Green 93.01%
    Fruity 90.16%
    Waxy 67.37%
    Tropical 66.07%
    Apple 61.31%
    Pear 58.87%
    Fatty 52.65%
    Melon 49.5%
    Vegetable 46.4%
    Fresh 44.68%

     

    Flavor
    Green 78.46%
    Fruity 77.93%
    Waxy 62.47%
    Apple 58.33%
    Pear 55.12%
    Tropical 49.48%
    Fresh 43.45%
    Sweet 36.26%
    Pineapple 36.05%
    Melon 34.46%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    7.94 (neutral)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    256°C

    Flash point

    • 116.18 ˚C est.

  • Synonyms

    • cis-3-Hexenyl heptanoate
    • 61444-39-1
    • Heptanoic acid, 3-hexenyl ester, (Z)-
    • (Z)-Hex-3-enyl heptanoate
    • [(Z)-hex-3-enyl] heptanoate
    • (3Z)-3-Hexenyl heptanoate
    • EINECS 262-798-9
    • (Z)-3-Hexenyl heptanoate
    • SCHEMBL14157058
    • (3Z)-3-Hexen-1-yl heptanoate
    • DTXSID101009383
    • DB-215298
    • NS00052706

  • Applications

    Chemical name: Heptanoic acid, 3-hexenyl ester, (Z)-; CAS number: 61444-39-1. In perfumery/fragrance, it is typically used as a component contributing a green, cis-olefin note; in cosmetics/personal care as a fragrance ingredient; in household products as an odorant/fragrance additive; as an intermediate in fragrance and flavor chemistry; may be incorporated into coatings and inks as a fragrance-release additive; and potentially used in polymers/plastics as a fragrance-bearing modifier or in fragrance-release systems; all uses are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4811.31
    methanol 5182.38
    isopropanol 3584.65
    water 0.11
    ethyl acetate 6154.51
    n-propanol 3641.66
    acetone 10470.97
    n-butanol 3479.53
    acetonitrile 4983.96
    DMF 7781.82
    toluene 2957.16
    isobutanol 2983.9
    1,4-dioxane 5211.79
    methyl acetate 3932.57
    THF 8273.28
    2-butanone 6421.92
    n-pentanol 2377.13
    sec-butanol 3357.75
    n-hexane 1378.4
    ethylene glycol 359.13
    NMP 6209.5
    cyclohexane 1747.36
    DMSO 10347.56
    n-butyl acetate 4398.56
    n-octanol 889.64
    chloroform 8975.71
    n-propyl acetate 3752.07
    acetic acid 3226.91
    dichloromethane 10492.57
    cyclohexanone 9304.3
    propylene glycol 675.77
    isopropyl acetate 3698.37
    DMAc 4954.6
    2-ethoxyethanol 2453.33
    isopentanol 3157.86
    n-heptane 400.68
    ethyl formate 2234.1
    1,2-dichloroethane 8743.7
    n-hexanol 2213.78
    2-methoxyethanol 4041.29
    isobutyl acetate 1978.14
    tetrachloromethane 1527.67
    n-pentyl acetate 2389.79
    transcutol 9792.64
    n-heptanol 790.05
    ethylbenzene 1382.1
    MIBK 3064.1
    2-propoxyethanol 2896.17
    tert-butanol 4223.87
    MTBE 6072.53
    2-butoxyethanol 1485.92
    propionic acid 2470.86
    o-xylene 1444.89
    formic acid 621.61
    diethyl ether 7005.5
    m-xylene 1720.68
    p-xylene 1620.49
    chlorobenzene 3340.13
    dimethyl carbonate 1134.8
    n-octane 134.96
    formamide 1238.48
    cyclopentanone 8020.47
    2-pentanone 6645.09
    anisole 2161.67
    cyclopentyl methyl ether 5490.35
    gamma-butyrolactone 6729.41
    1-methoxy-2-propanol 3227.92
    pyridine 6217.41
    3-pentanone 4254.92
    furfural 4168.37
    n-dodecane 78.45
    diethylene glycol 1523.51
    diisopropyl ether 1752.59
    tert-amyl alcohol 3775.15
    acetylacetone 4989.27
    n-hexadecane 98.46
    acetophenone 1961.84
    methyl propionate 3919.3
    isopentyl acetate 3444.13
    trichloroethylene 12181.16
    n-nonanol 763.07
    cyclohexanol 4137.37
    benzyl alcohol 1493.41
    2-ethylhexanol 1487.4
    isooctanol 732.16
    dipropyl ether 2251.72
    1,2-dichlorobenzene 2849.37
    ethyl lactate 887.3
    propylene carbonate 3060.96
    n-methylformamide 2962.13
    2-pentanol 2774.32
    n-pentane 861.75
    1-propoxy-2-propanol 2423.85
    1-methoxy-2-propyl acetate 2750.93
    2-(2-methoxypropoxy) propanol 1465.68
    mesitylene 1023.94
    ε-caprolactone 5916.18
    p-cymene 634.34
    epichlorohydrin 7726.29
    1,1,1-trichloroethane 6803.97
    2-aminoethanol 1124.69
    morpholine-4-carbaldehyde 4251.48
    sulfolane 7921.79
    2,2,4-trimethylpentane 352.07
    2-methyltetrahydrofuran 7814.75
    n-hexyl acetate 2903.46
    isooctane 268.99
    2-(2-butoxyethoxy)ethanol 2216.45
    sec-butyl acetate 2387.61
    tert-butyl acetate 3406.7
    decalin 632.01
    glycerin 802.65
    diglyme 4024.72
    acrylic acid 1722.03
    isopropyl myristate 832.67
    n-butyric acid 4543.12
    acetyl acetate 2681.85
    di(2-ethylhexyl) phthalate 686.83
    ethyl propionate 3075.31
    nitromethane 6254.74
    1,2-diethoxyethane 4301.4
    benzonitrile 2444.5
    trioctyl phosphate 493.29
    1-bromopropane 6026.6
    gamma-valerolactone 7066.01
    n-decanol 508.55
    triethyl phosphate 807.58
    4-methyl-2-pentanol 1316.17
    propionitrile 3467.04
    vinylene carbonate 2501.61
    1,1,2-trichlorotrifluoroethane 4137.2
    DMS 1913.82
    cumene 778.2
    2-octanol 687.55
    2-hexanone 3866.7
    octyl acetate 1043.07
    limonene 1266.54
    1,2-dimethoxyethane 4570.56
    ethyl orthosilicate 835.53
    tributyl phosphate 770.68
    diacetone alcohol 2760.9
    N,N-dimethylaniline 1395.53
    acrylonitrile 3683.61
    aniline 2843.62
    1,3-propanediol 1806.09
    bromobenzene 4165.86
    dibromomethane 7745.44
    1,1,2,2-tetrachloroethane 9704.4
    2-methyl-cyclohexyl acetate 1580.45
    tetrabutyl urea 1013.39
    diisobutyl methanol 789.11
    2-phenylethanol 1457.27
    styrene 2021.72
    dioctyl adipate 1227.37
    dimethyl sulfate 1849.29
    ethyl butyrate 2410.12
    methyl lactate 1117.07
    butyl lactate 1463.11
    diethyl carbonate 1306.57
    propanediol butyl ether 1499.24
    triethyl orthoformate 1370.86
    p-tert-butyltoluene 598.85
    methyl 4-tert-butylbenzoate 1314.76
    morpholine 7599.12
    tert-butylamine 3019.26
    n-dodecanol 366.75
    dimethoxymethane 3868.94
    ethylene carbonate 2274.12
    cyrene 1159.55
    2-ethoxyethyl acetate 2703.71
    2-ethylhexyl acetate 2709.78
    1,2,4-trichlorobenzene 3062.0
    4-methylpyridine 6467.52
    dibutyl ether 2374.54
    2,6-dimethyl-4-heptanol 789.11
    DEF 6381.36
    dimethyl isosorbide 2424.37
    tetrachloroethylene 5853.28
    eugenol 1247.24
    triacetin 1951.16
    span 80 1410.15
    1,4-butanediol 725.91
    1,1-dichloroethane 7850.02
    2-methyl-1-pentanol 2224.24
    methyl formate 1795.81
    2-methyl-1-butanol 3070.5
    n-decane 161.16
    butyronitrile 4420.83
    3,7-dimethyl-1-octanol 1052.7
    1-chlorooctane 918.68
    1-chlorotetradecane 286.7
    n-nonane 178.64
    undecane 106.68
    tert-butylcyclohexane 492.49
    cyclooctane 424.21
    cyclopentanol 3400.94
    tetrahydropyran 9324.72
    tert-amyl methyl ether 3784.09
    2,5,8-trioxanonane 2380.45
    1-hexene 3648.18
    2-isopropoxyethanol 1897.27
    2,2,2-trifluoroethanol 732.84
    methyl butyrate 4266.61

    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