(E)-Hex-3-enyl valerate

Overview IFRA Request a quote

  • Identifiers

    CAS number
    56922-81-7

    Molecular formula
    C11H20O2

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

  • Odor profile

    Fragrance
    Fruity 92.82%
    Green 92.4%
    Apple 73.87%
    Tropical 70.37%
    Pear 58.49%
    Waxy 57.22%
    Pineapple 53.73%
    Fresh 51.74%
    Banana 47.98%
    Melon 44.34%

     

    Flavor
    Fruity 84.82%
    Green 83.76%
    Apple 70.24%
    Pear 57.65%
    Tropical 50.97%
    Fresh 48.77%
    Pineapple 46.03%
    Waxy 44.65%
    Banana 37.81%
    Sweet 36.33%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    8.16 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    222°C

    Flash point

    • 97.22 ˚C est.

  • Synonyms

    • (E)-Hex-3-enyl valerate
    • 56922-81-7
    • [(E)-hex-3-enyl] pentanoate
    • (E)-3-Hexen-1-ol, pentanoate
    • Neopentyl ethylphosphonofluoridoate
    • (Z)-Hex-3-en-1-yl pentanoate
    • 3-hexenyl valerate
    • 2,2-Dimethylpropyl ethylphosphonofluoridate
    • EINECS 260-443-2
    • SCHEMBL873726
    • SCHEMBL3506951
    • (3E)-3-Hexen-1-yl pentanoate
    • DTXSID201309152
    • AKOS015902970
    • LS-14009
    • DB-247246
    • NS00012596

  • Applications

    (E)-Hex-3-enyl valerate (CAS 56922-81-7) is primarily used as an odorant in perfumery and cosmetics, contributing green, fruity notes to fragrance formulations; it is also evaluated as a flavor/aroma ingredient for select food and beverage applications; in addition, it can serve as an intermediate in the synthesis of other fragrance compounds; and it is sometimes employed in household products such as air fresheners and cleaners where fragrance components are desired. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2838.02
    methanol 3113.31
    isopropanol 2010.99
    water 0.18
    ethyl acetate 2192.53
    n-propanol 2023.27
    acetone 3144.93
    n-butanol 2000.52
    acetonitrile 2023.06
    DMF 2971.03
    toluene 1096.72
    isobutanol 1593.43
    1,4-dioxane 2512.61
    methyl acetate 1478.54
    THF 3234.0
    2-butanone 2118.01
    n-pentanol 1472.69
    sec-butanol 1862.39
    n-hexane 719.05
    ethylene glycol 236.15
    NMP 2140.16
    cyclohexane 862.94
    DMSO 3224.6
    n-butyl acetate 1954.22
    n-octanol 629.62
    chloroform 4440.25
    n-propyl acetate 1341.07
    acetic acid 1795.02
    dichloromethane 4267.38
    cyclohexanone 3046.16
    propylene glycol 440.39
    isopropyl acetate 1295.84
    DMAc 1869.44
    2-ethoxyethanol 1206.84
    isopentanol 1753.99
    n-heptane 248.7
    ethyl formate 999.5
    1,2-dichloroethane 3062.21
    n-hexanol 1600.1
    2-methoxyethanol 1852.8
    isobutyl acetate 828.14
    tetrachloromethane 691.75
    n-pentyl acetate 999.49
    transcutol 4379.04
    n-heptanol 529.02
    ethylbenzene 651.3
    MIBK 1077.54
    2-propoxyethanol 1704.71
    tert-butanol 2413.13
    MTBE 2299.14
    2-butoxyethanol 835.29
    propionic acid 1193.48
    o-xylene 621.62
    formic acid 348.69
    diethyl ether 2689.9
    m-xylene 700.31
    p-xylene 777.62
    chlorobenzene 1451.13
    dimethyl carbonate 406.25
    n-octane 100.13
    formamide 489.64
    cyclopentanone 2558.43
    2-pentanone 2041.34
    anisole 995.11
    cyclopentyl methyl ether 1891.97
    gamma-butyrolactone 2287.64
    1-methoxy-2-propanol 1501.67
    pyridine 2511.33
    3-pentanone 1304.32
    furfural 1708.22
    n-dodecane 70.21
    diethylene glycol 908.8
    diisopropyl ether 674.64
    tert-amyl alcohol 1999.36
    acetylacetone 1667.95
    n-hexadecane 83.11
    acetophenone 898.12
    methyl propionate 1277.09
    isopentyl acetate 1550.73
    trichloroethylene 4465.82
    n-nonanol 537.57
    cyclohexanol 1924.54
    benzyl alcohol 813.35
    2-ethylhexanol 950.78
    isooctanol 466.11
    dipropyl ether 1085.43
    1,2-dichlorobenzene 1166.54
    ethyl lactate 437.77
    propylene carbonate 1291.79
    n-methylformamide 1158.53
    2-pentanol 1549.37
    n-pentane 448.02
    1-propoxy-2-propanol 1333.05
    1-methoxy-2-propyl acetate 1162.04
    2-(2-methoxypropoxy) propanol 861.55
    mesitylene 455.5
    ε-caprolactone 2181.79
    p-cymene 359.99
    epichlorohydrin 2842.78
    1,1,1-trichloroethane 2615.17
    2-aminoethanol 663.98
    morpholine-4-carbaldehyde 1754.06
    sulfolane 2598.51
    2,2,4-trimethylpentane 179.26
    2-methyltetrahydrofuran 2863.87
    n-hexyl acetate 1333.45
    isooctane 145.24
    2-(2-butoxyethoxy)ethanol 1219.46
    sec-butyl acetate 920.89
    tert-butyl acetate 1252.61
    decalin 317.77
    glycerin 482.54
    diglyme 2053.71
    acrylic acid 900.97
    isopropyl myristate 474.34
    n-butyric acid 2169.38
    acetyl acetate 1075.92
    di(2-ethylhexyl) phthalate 408.14
    ethyl propionate 1105.96
    nitromethane 2314.66
    1,2-diethoxyethane 1847.45
    benzonitrile 1209.9
    trioctyl phosphate 295.77
    1-bromopropane 2392.53
    gamma-valerolactone 2540.91
    n-decanol 375.25
    triethyl phosphate 409.95
    4-methyl-2-pentanol 736.71
    propionitrile 1631.57
    vinylene carbonate 1111.07
    1,1,2-trichlorotrifluoroethane 1728.24
    DMS 787.45
    cumene 401.77
    2-octanol 441.5
    2-hexanone 1495.48
    octyl acetate 586.23
    limonene 642.93
    1,2-dimethoxyethane 2231.31
    ethyl orthosilicate 425.58
    tributyl phosphate 406.29
    diacetone alcohol 1127.26
    N,N-dimethylaniline 687.19
    acrylonitrile 1640.22
    aniline 1149.89
    1,3-propanediol 1040.39
    bromobenzene 1661.42
    dibromomethane 3265.15
    1,1,2,2-tetrachloroethane 3833.41
    2-methyl-cyclohexyl acetate 773.08
    tetrabutyl urea 521.04
    diisobutyl methanol 479.15
    2-phenylethanol 837.42
    styrene 922.68
    dioctyl adipate 641.37
    dimethyl sulfate 599.72
    ethyl butyrate 1081.62
    methyl lactate 497.13
    butyl lactate 662.21
    diethyl carbonate 654.4
    propanediol butyl ether 821.11
    triethyl orthoformate 659.07
    p-tert-butyltoluene 333.15
    methyl 4-tert-butylbenzoate 698.78
    morpholine 3347.37
    tert-butylamine 1713.84
    n-dodecanol 278.38
    dimethoxymethane 1445.96
    ethylene carbonate 971.71
    cyrene 618.08
    2-ethoxyethyl acetate 1119.08
    2-ethylhexyl acetate 1170.28
    1,2,4-trichlorobenzene 1266.2
    4-methylpyridine 2486.3
    dibutyl ether 1120.62
    2,6-dimethyl-4-heptanol 479.15
    DEF 2025.19
    dimethyl isosorbide 1220.03
    tetrachloroethylene 2324.46
    eugenol 715.67
    triacetin 926.48
    span 80 867.85
    1,4-butanediol 472.81
    1,1-dichloroethane 3008.64
    2-methyl-1-pentanol 1302.77
    methyl formate 718.99
    2-methyl-1-butanol 1620.94
    n-decane 129.84
    butyronitrile 2164.22
    3,7-dimethyl-1-octanol 647.42
    1-chlorooctane 542.13
    1-chlorotetradecane 188.62
    n-nonane 138.56
    undecane 91.75
    tert-butylcyclohexane 263.17
    cyclooctane 211.24
    cyclopentanol 1565.92
    tetrahydropyran 3785.97
    tert-amyl methyl ether 1448.02
    2,5,8-trioxanonane 1397.93
    1-hexene 1868.89
    2-isopropoxyethanol 974.71
    2,2,2-trifluoroethanol 359.88
    methyl butyrate 1621.54

    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