sec-Butyl hexanoate

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  • Identifiers

    CAS number
    820-00-8

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC(=O)OC(C)CC

  • Odor profile

    Fragrance
    Fruity 97.39%
    Apple 65.75%
    Pineapple 59.47%
    Green 59.26%
    Banana 50.97%
    Sweet 50.22%
    Winey 49.87%
    Tropical 43.5%
    Pear 41.22%
    Ripe 40.65%

     

    Flavor
    Fruity 84.45%
    Green 58.76%
    Pineapple 58.35%
    Sweet 45.69%
    Tropical 44.34%
    Apple 41.9%
    Herbal 41.02%
    Fruit 36.64%
    Banana 35.52%
    Berry 34.06%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.53 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    195°C

    Flash point

    • 71.28 ˚C est.

  • Synonyms

    • sec-Butyl hexanoate
    • butan-2-yl hexanoate
    • 2-Butyl hexanoate
    • 820-00-8
    • sec-Butyl caproate
    • SCHEMBL2700361
    • DTXSID101020157
    • Hexanoic acid, 1-methylpropyl ester
    • NS00126760

  • Applications

    sec-Butyl hexanoate (CAS 820-00-8) is an aroma-relevant ester used primarily as an odorant and flavor ingredient. In perfumery and fragrance, it provides fruity notes and is commonly used as a fragrance ingredient. In flavor applications, it contributes to fruit flavors. In cosmetics and personal care, it is used to impart a pleasant scent; in household products and cleaners, it is added to enhance fragrance. In coatings and inks, it can serve as a fragrance additive to achieve a fruity aroma in formulated products. It may also serve as an intermediate in the synthesis of other aroma esters.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6988.85
    methanol 7688.39
    isopropanol 6250.2
    water 1.3
    ethyl acetate 3985.86
    n-propanol 5152.53
    acetone 6391.39
    n-butanol 4812.63
    acetonitrile 4400.29
    DMF 4891.45
    toluene 1555.01
    isobutanol 4188.69
    1,4-dioxane 5101.09
    methyl acetate 2758.96
    THF 6340.06
    2-butanone 3787.75
    n-pentanol 3192.94
    sec-butanol 4932.75
    n-hexane 1528.81
    ethylene glycol 617.59
    NMP 3851.9
    cyclohexane 1760.23
    DMSO 4459.92
    n-butyl acetate 4077.32
    n-octanol 1560.97
    chloroform 9182.53
    n-propyl acetate 2251.43
    acetic acid 4498.45
    dichloromethane 7282.14
    cyclohexanone 6164.98
    propylene glycol 1187.33
    isopropyl acetate 2641.37
    DMAc 3126.31
    2-ethoxyethanol 2355.69
    isopentanol 4446.47
    n-heptane 556.13
    ethyl formate 2381.53
    1,2-dichloroethane 4448.23
    n-hexanol 3767.74
    2-methoxyethanol 3799.0
    isobutyl acetate 1485.93
    tetrachloromethane 1436.19
    n-pentyl acetate 2026.7
    transcutol 6327.02
    n-heptanol 1310.18
    ethylbenzene 968.38
    MIBK 2082.13
    2-propoxyethanol 3551.75
    tert-butanol 6142.4
    MTBE 4968.02
    2-butoxyethanol 1763.16
    propionic acid 2922.32
    o-xylene 978.5
    formic acid 982.3
    diethyl ether 4527.96
    m-xylene 1015.78
    p-xylene 1398.47
    chlorobenzene 2541.42
    dimethyl carbonate 615.71
    n-octane 229.12
    formamide 1149.15
    cyclopentanone 4806.1
    2-pentanone 3591.2
    anisole 1537.75
    cyclopentyl methyl ether 3212.82
    gamma-butyrolactone 4595.08
    1-methoxy-2-propanol 3049.86
    pyridine 4609.12
    3-pentanone 2075.8
    furfural 3332.42
    n-dodecane 160.97
    diethylene glycol 1789.65
    diisopropyl ether 1336.72
    tert-amyl alcohol 4963.31
    acetylacetone 2986.33
    n-hexadecane 187.26
    acetophenone 1384.34
    methyl propionate 2062.66
    isopentyl acetate 3385.27
    trichloroethylene 7347.23
    n-nonanol 1295.56
    cyclohexanol 4577.62
    benzyl alcohol 1397.76
    2-ethylhexanol 2054.75
    isooctanol 1067.75
    dipropyl ether 2105.41
    1,2-dichlorobenzene 1938.09
    ethyl lactate 720.39
    propylene carbonate 2568.58
    n-methylformamide 2347.39
    2-pentanol 3584.2
    n-pentane 939.55
    1-propoxy-2-propanol 2792.33
    1-methoxy-2-propyl acetate 2156.57
    2-(2-methoxypropoxy) propanol 1403.43
    mesitylene 704.59
    ε-caprolactone 4711.8
    p-cymene 646.65
    epichlorohydrin 4765.53
    1,1,1-trichloroethane 4614.66
    2-aminoethanol 1606.47
    morpholine-4-carbaldehyde 3414.11
    sulfolane 4472.76
    2,2,4-trimethylpentane 357.83
    2-methyltetrahydrofuran 5550.81
    n-hexyl acetate 2890.03
    isooctane 278.51
    2-(2-butoxyethoxy)ethanol 2025.38
    sec-butyl acetate 1593.54
    tert-butyl acetate 2352.98
    decalin 570.79
    glycerin 1129.3
    diglyme 3256.22
    acrylic acid 2052.47
    isopropyl myristate 900.11
    n-butyric acid 5454.41
    acetyl acetate 1945.01
    di(2-ethylhexyl) phthalate 756.84
    ethyl propionate 1709.06
    nitromethane 4747.69
    1,2-diethoxyethane 2960.5
    benzonitrile 2424.1
    trioctyl phosphate 575.77
    1-bromopropane 3660.0
    gamma-valerolactone 5174.3
    n-decanol 884.92
    triethyl phosphate 668.91
    4-methyl-2-pentanol 1696.55
    propionitrile 3441.08
    vinylene carbonate 2296.62
    1,1,2-trichlorotrifluoroethane 3028.36
    DMS 1280.19
    cumene 666.42
    2-octanol 1109.24
    2-hexanone 2561.5
    octyl acetate 1150.5
    limonene 1209.18
    1,2-dimethoxyethane 4561.53
    ethyl orthosilicate 717.18
    tributyl phosphate 767.46
    diacetone alcohol 2118.15
    N,N-dimethylaniline 1057.05
    acrylonitrile 3229.26
    aniline 1964.31
    1,3-propanediol 2476.82
    bromobenzene 2821.19
    dibromomethane 5544.64
    1,1,2,2-tetrachloroethane 6378.34
    2-methyl-cyclohexyl acetate 1394.72
    tetrabutyl urea 918.77
    diisobutyl methanol 960.25
    2-phenylethanol 1567.29
    styrene 1345.14
    dioctyl adipate 1164.77
    dimethyl sulfate 923.39
    ethyl butyrate 1886.87
    methyl lactate 858.5
    butyl lactate 1321.84
    diethyl carbonate 1077.43
    propanediol butyl ether 1688.59
    triethyl orthoformate 1163.54
    p-tert-butyltoluene 613.46
    methyl 4-tert-butylbenzoate 1176.46
    morpholine 6471.32
    tert-butylamine 4187.34
    n-dodecanol 637.61
    dimethoxymethane 2205.75
    ethylene carbonate 2195.63
    cyrene 1015.4
    2-ethoxyethyl acetate 1862.77
    2-ethylhexyl acetate 2378.56
    1,2,4-trichlorobenzene 2045.49
    4-methylpyridine 4508.48
    dibutyl ether 2215.85
    2,6-dimethyl-4-heptanol 960.25
    DEF 3482.61
    dimethyl isosorbide 2008.0
    tetrachloroethylene 4145.87
    eugenol 1159.37
    triacetin 1555.03
    span 80 1578.65
    1,4-butanediol 1087.5
    1,1-dichloroethane 5787.54
    2-methyl-1-pentanol 2741.28
    methyl formate 1570.91
    2-methyl-1-butanol 3864.99
    n-decane 312.79
    butyronitrile 4753.13
    3,7-dimethyl-1-octanol 1499.68
    1-chlorooctane 1116.43
    1-chlorotetradecane 383.69
    n-nonane 341.99
    undecane 212.5
    tert-butylcyclohexane 511.18
    cyclooctane 399.94
    cyclopentanol 4050.25
    tetrahydropyran 6885.96
    tert-amyl methyl ether 2906.51
    2,5,8-trioxanonane 2134.02
    1-hexene 3608.53
    2-isopropoxyethanol 1815.84
    2,2,2-trifluoroethanol 922.49
    methyl butyrate 2781.13

    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