Hex-1-en-1-yl pentanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    84818-96-2

    Molecular formula
    C11H20O2

    SMILES
    CCCCC=COC(=O)CCCC

    Retention indicies (RI)

    • DB5: 1281.0
    • Carbowax: 1560.0

  • Odor profile

    Fruity 96.97%
    Green 85.99%
    Tropical 68.46%
    Apple 67.28%
    Pineapple 61.03%
    Waxy 42.43%
    Pear 40.5%
    Banana 35.5%
    Ripe 34.0%
    Fresh 29.89%

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  • Properties

    XLogP3-AA
    3.7

    pKa est.
    7.91 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    217°C

    Flash point est.
    98.54 ˚C

  • Synonyms

    • HEX-1-EN-1-YL PENTANOATE
    • 84818-96-2
    • DTXSID00827370
    • hex-1-enyl pentanoate
    • hexenyl valerate
    • Hexenyl valeric acid
    • DTXCID60778112
    • QVSWHXAMEIASBU-UHFFFAOYSA-N

  • Applications

    Hex-1-en-1-yl pentanoate (CAS 84818-96-2) is a green–fruity ester (apple/pear-like with fresh-cut grass and slight fatty nuances) used primarily as a flavor ingredient to build natural “green” lift and juiciness in beverages, juices, confectionery, chewing gum, cultured dairy and bakery fillings; as a fragrance material in fine fragrance, personal care, household cleaners, air care and candles to add leafy freshness and naturality to citrus, fruity, floral and aldehydic accords; as a reference standard and spiking compound in GC–MS/GC–O for quality control and sensory studies; as a building block/intermediate in ester exchange or synthesis to tune odor profiles and study structure–odor relationships; and in encapsulated delivery systems for controlled release in beverages and confections; typical use levels are very low (sub-ppm to tens of ppm depending on matrix), with attention to stability (susceptible to hydrolysis/oxidation), matrix compatibility and regulatory compliance; store sealed, protected from heat/light, optionally with antioxidants.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2252.69
    methanol 2243.72
    isopropanol 1742.66
    water 0.08
    ethyl acetate 2149.9
    n-propanol 1644.79
    acetone 3608.56
    n-butanol 1654.94
    acetonitrile 1723.74
    DMF 4068.02
    toluene 1128.24
    isobutanol 1366.68
    1,4-dioxane 2181.95
    methyl acetate 1545.27
    THF 3790.58
    2-butanone 2345.27
    n-pentanol 1198.52
    sec-butanol 1621.65
    n-hexane 584.58
    ethylene glycol 179.2
    NMP 2819.25
    cyclohexane 705.05
    DMSO 3384.21
    n-butyl acetate 2087.53
    n-octanol 543.18
    chloroform 4158.62
    n-propyl acetate 1322.23
    acetic acid 1482.13
    dichloromethane 4052.78
    cyclohexanone 3622.1
    propylene glycol 387.49
    isopropyl acetate 1351.74
    DMAc 2413.57
    2-ethoxyethanol 1044.52
    isopentanol 1559.76
    n-heptane 191.47
    ethyl formate 1045.4
    1,2-dichloroethane 3297.51
    n-hexanol 1398.42
    2-methoxyethanol 1793.47
    isobutyl acetate 813.1
    tetrachloromethane 571.85
    n-pentyl acetate 973.53
    transcutol 3950.65
    n-heptanol 489.69
    ethylbenzene 635.66
    MIBK 1184.29
    2-propoxyethanol 1580.23
    tert-butanol 2142.34
    MTBE 2134.85
    2-butoxyethanol 809.38
    propionic acid 1126.91
    o-xylene 623.11
    formic acid 273.22
    diethyl ether 2109.3
    m-xylene 701.8
    p-xylene 805.96
    chlorobenzene 1599.02
    dimethyl carbonate 464.49
    n-octane 80.83
    formamide 459.77
    cyclopentanone 3235.53
    2-pentanone 2192.64
    anisole 1008.67
    cyclopentyl methyl ether 2004.85
    gamma-butyrolactone 2981.66
    1-methoxy-2-propanol 1533.09
    pyridine 2644.18
    3-pentanone 1407.04
    furfural 2185.12
    n-dodecane 58.74
    diethylene glycol 831.24
    diisopropyl ether 643.21
    tert-amyl alcohol 1797.83
    acetylacetone 2022.67
    n-hexadecane 69.91
    acetophenone 972.37
    methyl propionate 1409.48
    isopentyl acetate 1718.0
    trichloroethylene 5329.73
    n-nonanol 456.49
    cyclohexanol 1714.49
    benzyl alcohol 775.8
    2-ethylhexanol 884.48
    isooctanol 439.36
    dipropyl ether 967.55
    1,2-dichlorobenzene 1343.3
    ethyl lactate 458.47
    propylene carbonate 1573.44
    n-methylformamide 1287.44
    2-pentanol 1322.7
    n-pentane 348.64
    1-propoxy-2-propanol 1313.82
    1-methoxy-2-propyl acetate 1275.56
    2-(2-methoxypropoxy) propanol 821.62
    mesitylene 448.4
    ε-caprolactone 2460.2
    p-cymene 350.65
    epichlorohydrin 3349.57
    1,1,1-trichloroethane 2754.35
    2-aminoethanol 536.79
    morpholine-4-carbaldehyde 2022.92
    sulfolane 3222.22
    2,2,4-trimethylpentane 150.36
    2-methyltetrahydrofuran 3051.72
    n-hexyl acetate 1331.66
    isooctane 129.33
    2-(2-butoxyethoxy)ethanol 1162.55
    sec-butyl acetate 934.76
    tert-butyl acetate 1368.8
    decalin 285.41
    glycerin 418.96
    diglyme 2057.83
    acrylic acid 835.89
    isopropyl myristate 465.38
    n-butyric acid 2079.54
    acetyl acetate 1097.54
    di(2-ethylhexyl) phthalate 410.76
    ethyl propionate 1140.06
    nitromethane 2348.39
    1,2-diethoxyethane 1644.44
    benzonitrile 1304.62
    trioctyl phosphate 286.55
    1-bromopropane 2319.55
    gamma-valerolactone 3051.57
    n-decanol 319.31
    triethyl phosphate 404.75
    4-methyl-2-pentanol 688.4
    propionitrile 1475.57
    vinylene carbonate 1353.92
    1,1,2-trichlorotrifluoroethane 1851.86
    DMS 836.45
    cumene 409.79
    2-octanol 405.11
    2-hexanone 1528.12
    octyl acetate 566.64
    limonene 639.1
    1,2-dimethoxyethane 2216.11
    ethyl orthosilicate 404.87
    tributyl phosphate 405.74
    diacetone alcohol 1292.52
    N,N-dimethylaniline 723.37
    acrylonitrile 1643.18
    aniline 1121.17
    1,3-propanediol 930.36
    bromobenzene 1841.64
    dibromomethane 3066.82
    1,1,2,2-tetrachloroethane 4381.55
    2-methyl-cyclohexyl acetate 778.4
    tetrabutyl urea 531.02
    diisobutyl methanol 462.31
    2-phenylethanol 839.02
    styrene 906.1
    dioctyl adipate 645.25
    dimethyl sulfate 699.72
    ethyl butyrate 1110.97
    methyl lactate 563.55
    butyl lactate 703.18
    diethyl carbonate 653.17
    propanediol butyl ether 789.83
    triethyl orthoformate 651.34
    p-tert-butyltoluene 335.47
    methyl 4-tert-butylbenzoate 713.12
    morpholine 3202.56
    tert-butylamine 1486.78
    n-dodecanol 238.92
    dimethoxymethane 1520.17
    ethylene carbonate 1184.48
    cyrene 610.92
    2-ethoxyethyl acetate 1092.98
    2-ethylhexyl acetate 1291.46
    1,2,4-trichlorobenzene 1446.82
    4-methylpyridine 2733.06
    dibutyl ether 1019.33
    2,6-dimethyl-4-heptanol 462.31
    DEF 2305.79
    dimethyl isosorbide 1285.07
    tetrachloroethylene 2482.19
    eugenol 732.59
    triacetin 900.15
    span 80 864.13
    1,4-butanediol 380.11
    1,1-dichloroethane 3200.2
    2-methyl-1-pentanol 1141.22
    methyl formate 813.49
    2-methyl-1-butanol 1401.93
    n-decane 107.24
    butyronitrile 1984.12
    3,7-dimethyl-1-octanol 631.07
    1-chlorooctane 489.29
    1-chlorotetradecane 170.08
    n-nonane 111.82
    undecane 76.83
    tert-butylcyclohexane 240.59
    cyclooctane 180.95
    cyclopentanol 1578.01
    tetrahydropyran 3505.89
    tert-amyl methyl ether 1420.32
    2,5,8-trioxanonane 1336.88
    1-hexene 1578.57
    2-isopropoxyethanol 865.26
    2,2,2-trifluoroethanol 315.62
    methyl butyrate 1697.91

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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

Botanical

Name CAS Botanical Proportion
Mentha x villoso-nervata (Greece) 2 Mentha x villoso-nervata Opiz (M.longifolia L. x M.spicata L.) (Chemot.II) 0.01%