Hexyl valerate

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  • Identifiers

    CAS number
    1117-59-5

    Molecular formula
    C11H22O2

    SMILES
    CCCCCCOC(=O)CCCC

    Retention indicies (RI)

    • Carbowax: 1498.0

  • Odor profile

    Fragrance
    Fruity 96.34%
    Green 84.76%
    Apple 70.0%
    Sweet 62.79%
    Winey 58.24%
    Pineapple 54.26%
    Banana 52.9%
    Tropical 49.6%
    Waxy 49.26%
    Oily 47.43%

     

    Flavor
    Fruity 86.03%
    Green 69.28%
    Sweet 60.24%
    Apple 57.34%
    Pineapple 55.79%
    Pear 45.24%
    Fruit 45.13%
    Tropical 45.07%
    Waxy 42.36%
    Herbal 42.01%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.12 (weak base)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    224°C

    Flash point

    • 90.92 ˚C est.

  • Synonyms

    • Hexyl valerate
    • Hexyl pentanoate
    • Hexyl n-valerate
    • 1117-59-5
    • Hexyl valerianate
    • Pentanoic acid, hexyl ester
    • 1-Hexyl n-valerate
    • Valeric acid, hexyl ester
    • n-Hexyl valerate
    • 1-hexyl pentanoate
    • Pentanoic acid, hexylester
    • 4223QQU9RL
    • EINECS 214-248-4
    • NSC 21861
    • NSC-21861
    • UNII-4223QQU9RL
    • AI3-30516
    • DTXSID3061502
    • 1Hexyl nvalerate
    • Hexyl valeric acid
    • Hexyl pentanoic acid
    • pentanoic acid hexyl ester
    • SCHEMBL128125
    • DTXCID7033236
    • NSC21861
    • DB-319654
    • NS00021522
    • Q63396152

  • Applications

    Hexyl valerate (CAS 1117-59-5) is an ester with a fruity odor that is commonly used as a fragrance ingredient in perfumery and as a fruit-note in flavor formulations; it is also employed in cosmetics and personal care products to impart a fruity character, and in household products such as air fresheners, detergents, and fabric care formulations as a fragrance component. In industrial manufacturing, it may serve as a solvent or processing aid in fragrance formulations and related applications such as coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8237.11
    methanol 9029.91
    isopropanol 7066.18
    water 0.21
    ethyl acetate 6688.87
    n-propanol 6114.29
    acetone 10887.92
    n-butanol 5652.28
    acetonitrile 6182.48
    DMF 6831.96
    toluene 2362.71
    isobutanol 4923.15
    1,4-dioxane 6393.49
    methyl acetate 4287.24
    THF 8249.96
    2-butanone 6343.4
    n-pentanol 3866.92
    sec-butanol 5809.77
    n-hexane 2048.5
    ethylene glycol 510.99
    NMP 4276.37
    cyclohexane 2511.08
    DMSO 6764.37
    n-butyl acetate 6184.48
    n-octanol 1564.65
    chloroform 10294.8
    n-propyl acetate 4204.8
    acetic acid 4582.25
    dichloromethane 9839.97
    cyclohexanone 9226.92
    propylene glycol 990.91
    isopropyl acetate 4195.17
    DMAc 3847.77
    2-ethoxyethanol 2913.41
    isopentanol 5174.93
    n-heptane 704.19
    ethyl formate 3267.9
    1,2-dichloroethane 7145.87
    n-hexanol 3996.2
    2-methoxyethanol 4818.16
    isobutyl acetate 2368.47
    tetrachloromethane 1748.76
    n-pentyl acetate 2931.49
    transcutol 8927.67
    n-heptanol 1417.16
    ethylbenzene 1387.57
    MIBK 3041.73
    2-propoxyethanol 4020.7
    tert-butanol 7376.47
    MTBE 7019.29
    2-butoxyethanol 2161.98
    propionic acid 3286.48
    o-xylene 1323.7
    formic acid 837.55
    diethyl ether 7380.14
    m-xylene 1400.65
    p-xylene 1903.35
    chlorobenzene 3431.05
    dimethyl carbonate 804.61
    n-octane 274.9
    formamide 1272.6
    cyclopentanone 6729.01
    2-pentanone 6046.77
    anisole 2109.55
    cyclopentyl methyl ether 4623.11
    gamma-butyrolactone 5793.37
    1-methoxy-2-propanol 3728.53
    pyridine 6893.95
    3-pentanone 3392.55
    furfural 4200.77
    n-dodecane 161.43
    diethylene glycol 1894.05
    diisopropyl ether 1865.65
    tert-amyl alcohol 5666.22
    acetylacetone 4648.41
    n-hexadecane 193.31
    acetophenone 1955.11
    methyl propionate 3338.58
    isopentyl acetate 4754.84
    trichloroethylene 10663.11
    n-nonanol 1288.5
    cyclohexanol 5383.66
    benzyl alcohol 1724.68
    2-ethylhexanol 2473.02
    isooctanol 1231.94
    dipropyl ether 3182.28
    1,2-dichlorobenzene 2618.81
    ethyl lactate 1013.78
    propylene carbonate 3164.64
    n-methylformamide 3123.27
    2-pentanol 4482.99
    n-pentane 1187.37
    1-propoxy-2-propanol 3436.04
    1-methoxy-2-propyl acetate 2925.01
    2-(2-methoxypropoxy) propanol 1613.51
    mesitylene 931.58
    ε-caprolactone 6215.07
    p-cymene 813.31
    epichlorohydrin 6697.52
    1,1,1-trichloroethane 6586.12
    2-aminoethanol 1568.47
    morpholine-4-carbaldehyde 3946.01
    sulfolane 5609.72
    2,2,4-trimethylpentane 385.78
    2-methyltetrahydrofuran 7463.0
    n-hexyl acetate 3545.47
    isooctane 319.44
    2-(2-butoxyethoxy)ethanol 2472.77
    sec-butyl acetate 2675.79
    tert-butyl acetate 3404.67
    decalin 718.17
    glycerin 984.88
    diglyme 4508.36
    acrylic acid 2182.33
    isopropyl myristate 1082.71
    n-butyric acid 6773.33
    acetyl acetate 2853.99
    di(2-ethylhexyl) phthalate 825.89
    ethyl propionate 3072.09
    nitromethane 6193.08
    1,2-diethoxyethane 4488.7
    benzonitrile 3195.48
    trioctyl phosphate 629.53
    1-bromopropane 5946.43
    gamma-valerolactone 7108.03
    n-decanol 858.9
    triethyl phosphate 883.91
    4-methyl-2-pentanol 1990.48
    propionitrile 4947.42
    vinylene carbonate 2782.46
    1,1,2-trichlorotrifluoroethane 3850.97
    DMS 1667.21
    cumene 853.52
    2-octanol 1214.65
    2-hexanone 4319.1
    octyl acetate 1309.43
    limonene 1591.55
    1,2-dimethoxyethane 6166.87
    ethyl orthosilicate 923.67
    tributyl phosphate 883.23
    diacetone alcohol 2816.5
    N,N-dimethylaniline 1347.62
    acrylonitrile 4653.27
    aniline 2578.97
    1,3-propanediol 2699.88
    bromobenzene 3874.38
    dibromomethane 7621.01
    1,1,2,2-tetrachloroethane 8860.02
    2-methyl-cyclohexyl acetate 1801.71
    tetrabutyl urea 1094.88
    diisobutyl methanol 1234.95
    2-phenylethanol 1824.28
    styrene 2000.92
    dioctyl adipate 1389.76
    dimethyl sulfate 1114.58
    ethyl butyrate 3104.09
    methyl lactate 1062.55
    butyl lactate 1733.4
    diethyl carbonate 1594.76
    propanediol butyl ether 1867.9
    triethyl orthoformate 1703.47
    p-tert-butyltoluene 766.01
    methyl 4-tert-butylbenzoate 1411.18
    morpholine 8920.22
    tert-butylamine 5085.88
    n-dodecanol 615.86
    dimethoxymethane 3201.44
    ethylene carbonate 2721.89
    cyrene 1087.9
    2-ethoxyethyl acetate 2683.92
    2-ethylhexyl acetate 3424.88
    1,2,4-trichlorobenzene 2757.78
    4-methylpyridine 6203.79
    dibutyl ether 3189.56
    2,6-dimethyl-4-heptanol 1234.95
    DEF 5445.95
    dimethyl isosorbide 2370.54
    tetrachloroethylene 5799.62
    eugenol 1392.18
    triacetin 1957.33
    span 80 1780.96
    1,4-butanediol 1084.22
    1,1-dichloroethane 8435.37
    2-methyl-1-pentanol 3207.28
    methyl formate 1937.69
    2-methyl-1-butanol 4378.15
    n-decane 331.63
    butyronitrile 6675.04
    3,7-dimethyl-1-octanol 1606.36
    1-chlorooctane 1320.47
    1-chlorotetradecane 404.35
    n-nonane 373.75
    undecane 217.48
    tert-butylcyclohexane 613.43
    cyclooctane 547.22
    cyclopentanol 4492.2
    tetrahydropyran 10218.87
    tert-amyl methyl ether 3920.13
    2,5,8-trioxanonane 2674.83
    1-hexene 5267.63
    2-isopropoxyethanol 2317.29
    2,2,2-trifluoroethanol 898.48
    methyl butyrate 4981.9

    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

Botanical

Name CAS Botanical Proportion
Mentha spicata (Greece) Chemotype IV Mentha spicata L. (Chemotype IV), fam Lamiaceae (Labiatae) 4.25%
Mentha rotundifolia (Greece) 2 Mentha rotundifolia (L.) Hudson (Chemotype II), fam. Lamiaceae (Labiatae) 1.89%
Pennyroyal 1 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.25%
Pennyroyal 2 8013-99-8 Mentha pulegium L. (C.R. variety), fam. Lamiaceae (Labiatae) 1.43%
Peppermint (USA) 3 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 2.4%
Peppermint (Greece) 1 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 4.0%
Spike lavender (Spain) 5 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.19%