Hexyl butyrate

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  • Identifiers

    CAS number
    2639-63-6

    Molecular formula
    C10H20O2

    SMILES
    CCCCCCOC(=O)CCC

    Retention indicies (RI)

    • DB5: 1191.5
    • Carbowax: 1407.4

  • Odor profile

    Fruity 97.07%
    Green 86.16%
    Sweet 76.49%
    Apple 69.02%
    Banana 62.14%
    Pineapple 61.1%
    Tropical 57.56%
    Waxy 57.03%
    Pear 51.7%
    Winey 51.21%

    Scent© AI

  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -78 °C

    Boiling point

    • 204.00 to 206.00 °C. @ 760.00 mm Hg

    Flash point est.
    76.54 ˚C

  • Synonyms

    • HEXYL BUTYRATE
    • 2639-63-6
    • Hexyl butanoate
    • Butanoic acid, hexyl ester
    • n-Hexyl butyrate
    • n-Hexyl butanoate
    • 1-Hexyl butyrate
    • Butyric Acid Hexyl Ester
    • Butyric acid, hexyl ester
    • n-Hexyl n-butanoate
    • Hexyl butyrate (natural)
    • FEMA No. 2568
    • n-Hexyl n-butyrate
    • EINECS 220-136-6
    • UNII-74HY6P24G7
    • BRN 1754469
    • DTXSID8047559
    • CHEBI:87559
    • AI3-33290
    • 74HY6P24G7
    • HEXYL BUTYRATE [FCC]
    • HEXYL BUTYRATE [FHFI]
    • DTXCID6027559
    • WE(6:0/4:0)
    • nHexyl butyrate
    • nHexyl butanoate
    • 1Hexyl butyrate
    • nHexyl nbutanoate
    • Hexyl butyric acid
    • MFCD00048884
    • n-Butyric acid n-hexyl ester
    • SCHEMBL128437
    • Hexyl butyrate, >=98%, FG
    • CHEMBL3182794
    • Hexyl butyrate, analytical standard
    • Tox21_302445
    • LMFA07010419
    • AKOS015903168
    • Hexyl butyrate, natural, >=98%, FG
    • NCGC00256849-01
    • FH170070
    • LS-13893
    • CAS-2639-63-6
    • B1891
    • CS-0188267
    • NS00012599
    • F71275
    • Q2928816
    • 220-136-6

  • Applications

    Hexyl butyrate (CAS 2639-63-6) is a naturally occurring ester present in apples, pineapples, bananas and many other fruits, hence in flavor and fragrance technology it is widely employed as a sweet, fruity top-note additive for soft drinks, confectionery, jams, baked goods, yogurt, ice cream, tobacco flavors and nutritional formulations, while also acting as a flavor modifier that rounds off and prolongs after-taste; in cosmetics and perfumery it is incorporated into creams, shampoos, bath soaps, air fresheners and scented candles because of its refreshing, diffusive summer-fruit aroma; additionally, Hexyl butyrate serves as a medium-volatility solvent for printing inks, coatings and premium cleaning fluids, is investigated as an eco-friendly extraction medium, functions as a component of insect lure blends and as a calibration standard for odor analysis instruments, demonstrating broad utility across food, cosmetic, pharmaceutical, agricultural and fine chemical industries.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 19419.81
    methanol 21004.71
    isopropanol 17271.43
    water 0.65
    ethyl acetate 13874.52
    n-propanol 14562.77
    acetone 29342.65
    n-butanol 12720.96
    acetonitrile 17167.01
    DMF 15321.93
    toluene 3829.56
    isobutanol 11556.44
    1,4-dioxane 12117.26
    methyl acetate 9215.07
    THF 16014.59
    2-butanone 14475.32
    n-pentanol 7986.52
    sec-butanol 13343.03
    n-hexane 4123.42
    ethylene glycol 1263.84
    NMP 9002.83
    cyclohexane 4436.39
    DMSO 15337.39
    n-butyl acetate 11311.33
    n-octanol 3275.35
    chloroform 20149.53
    n-propyl acetate 8434.6
    acetic acid 12333.49
    dichloromethane 19142.74
    cyclohexanone 18592.16
    propylene glycol 2331.65
    isopropyl acetate 8319.91
    DMAc 7179.09
    2-ethoxyethanol 5768.64
    isopentanol 11155.55
    n-heptane 1277.01
    ethyl formate 6846.82
    1,2-dichloroethane 13338.04
    n-hexanol 7343.87
    2-methoxyethanol 10044.77
    isobutyl acetate 4242.64
    tetrachloromethane 3158.86
    n-pentyl acetate 5570.32
    transcutol 16567.71
    n-heptanol 2613.77
    ethylbenzene 2315.92
    MIBK 6212.08
    2-propoxyethanol 7429.92
    tert-butanol 16639.71
    MTBE 14332.07
    2-butoxyethanol 3708.79
    propionic acid 8145.28
    o-xylene 2043.95
    formic acid 2188.19
    diethyl ether 15538.21
    m-xylene 2219.35
    p-xylene 3192.47
    chlorobenzene 6048.17
    dimethyl carbonate 1725.16
    n-octane 508.47
    formamide 3254.4
    cyclopentanone 14383.0
    2-pentanone 13843.28
    anisole 3569.17
    cyclopentyl methyl ether 9344.46
    gamma-butyrolactone 12533.68
    1-methoxy-2-propanol 7912.41
    pyridine 12877.97
    3-pentanone 7266.37
    furfural 7813.98
    n-dodecane 296.39
    diethylene glycol 3392.03
    diisopropyl ether 3698.59
    tert-amyl alcohol 12302.83
    acetylacetone 9680.01
    n-hexadecane 350.88
    acetophenone 3200.04
    methyl propionate 7058.96
    isopentyl acetate 8058.95
    trichloroethylene 20703.64
    n-nonanol 2573.33
    cyclohexanol 11116.06
    benzyl alcohol 2958.6
    2-ethylhexanol 4203.26
    isooctanol 2188.99
    dipropyl ether 5948.05
    1,2-dichlorobenzene 4421.94
    ethyl lactate 1771.6
    propylene carbonate 6148.96
    n-methylformamide 7637.95
    2-pentanol 10016.3
    n-pentane 2480.14
    1-propoxy-2-propanol 6280.79
    1-methoxy-2-propyl acetate 5018.23
    2-(2-methoxypropoxy) propanol 2608.99
    mesitylene 1486.05
    ε-caprolactone 12327.42
    p-cymene 1251.57
    epichlorohydrin 13317.53
    1,1,1-trichloroethane 12358.69
    2-aminoethanol 3697.89
    morpholine-4-carbaldehyde 7570.36
    sulfolane 11826.01
    2,2,4-trimethylpentane 720.93
    2-methyltetrahydrofuran 15128.0
    n-hexyl acetate 6829.54
    isooctane 607.58
    2-(2-butoxyethoxy)ethanol 4198.7
    sec-butyl acetate 4781.03
    tert-butyl acetate 6523.39
    decalin 1209.88
    glycerin 2175.34
    diglyme 7409.68
    acrylic acid 5430.39
    isopropyl myristate 1912.15
    n-butyric acid 15682.71
    acetyl acetate 5606.54
    di(2-ethylhexyl) phthalate 1312.92
    ethyl propionate 5861.72
    nitromethane 16704.15
    1,2-diethoxyethane 8209.69
    benzonitrile 5888.05
    trioctyl phosphate 1083.31
    1-bromopropane 11254.96
    gamma-valerolactone 14150.25
    n-decanol 1666.22
    triethyl phosphate 1354.31
    4-methyl-2-pentanol 3921.44
    propionitrile 11208.67
    vinylene carbonate 5443.55
    1,1,2-trichlorotrifluoroethane 7636.93
    DMS 2929.87
    cumene 1369.8
    2-octanol 2346.89
    2-hexanone 8536.44
    octyl acetate 2436.61
    limonene 2571.8
    1,2-dimethoxyethane 11843.61
    ethyl orthosilicate 1434.85
    tributyl phosphate 1559.55
    diacetone alcohol 5502.81
    N,N-dimethylaniline 2124.26
    acrylonitrile 11006.44
    aniline 4843.97
    1,3-propanediol 5767.61
    bromobenzene 6794.26
    dibromomethane 14831.43
    1,1,2,2-tetrachloroethane 16109.58
    2-methyl-cyclohexyl acetate 2848.23
    tetrabutyl urea 1946.58
    diisobutyl methanol 2025.13
    2-phenylethanol 2877.49
    styrene 3417.12
    dioctyl adipate 2331.75
    dimethyl sulfate 2419.38
    ethyl butyrate 5247.51
    methyl lactate 2164.76
    butyl lactate 3147.16
    diethyl carbonate 2535.65
    propanediol butyl ether 3637.65
    triethyl orthoformate 2696.35
    p-tert-butyltoluene 1161.17
    methyl 4-tert-butylbenzoate 2283.48
    morpholine 17466.42
    tert-butylamine 10927.89
    n-dodecanol 1163.54
    dimethoxymethane 6613.56
    ethylene carbonate 5201.84
    cyrene 1758.07
    2-ethoxyethyl acetate 4710.95
    2-ethylhexyl acetate 5601.34
    1,2,4-trichlorobenzene 4479.99
    4-methylpyridine 12239.61
    dibutyl ether 6083.66
    2,6-dimethyl-4-heptanol 2025.13
    DEF 11708.33
    dimethyl isosorbide 3768.41
    tetrachloroethylene 10474.18
    eugenol 2175.06
    triacetin 3465.42
    span 80 2965.17
    1,4-butanediol 2215.71
    1,1-dichloroethane 16738.55
    2-methyl-1-pentanol 6464.78
    methyl formate 4755.09
    2-methyl-1-butanol 9736.54
    n-decane 619.02
    butyronitrile 14761.35
    3,7-dimethyl-1-octanol 3036.63
    1-chlorooctane 2483.87
    1-chlorotetradecane 745.61
    n-nonane 700.92
    undecane 404.09
    tert-butylcyclohexane 1089.3
    cyclooctane 947.75
    cyclopentanol 9790.24
    tetrahydropyran 20684.07
    tert-amyl methyl ether 7607.03
    2,5,8-trioxanonane 4149.12
    1-hexene 10490.84
    2-isopropoxyethanol 4266.63
    2,2,2-trifluoroethanol 2290.25
    methyl butyrate 9663.1

    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
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Lavender (France) 2a 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.02%
Roman chamomile (Italy) 3 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 3.9%
Roman chamomile (Italy) 2 (headspace) 8015-92-7 Anthemis nobilis L., fam. Asteraceae (Compositae) 1.4%
Lavandin (France) (Abrialis) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.35%
Lavandin (France) (Super) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.66%
Lavandin (France) (Grosso) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.4%
Lavandin (USA) 1a (Dutch) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Dutch cultivar), fam.Lamiaceae 0.33%
Lavandin (USA) 1b (Grappenhall) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grappenhall cultivar),Lamiacea 0.29%
Lavandin (USA) 1d (Hidcote Giant) 8022-15-9 Lavandula x hydriba Rev. (L. x intermedia) (Hidcote Giant cultivar)Lamiace 0.29%
Lavandin (USA) 1e (Provence) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Provence cultivar), Lamiaceae 0.68%
Lavandin (USA) 1f (Seal) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Seal cultivar), fam. Lamiaceae 0.32%
Lavandin (USA) 1c (Grosso) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grosso cultivar),fam.Lamiaceae 0.19%
Lavender (USA) (var. Hidcote) 8000-28-0 Lavandula angustigolia Mill. (L. officinalis Chaix) (Hidcote cultivar) 0.25%
Lavender (USA) (var. Mitcham Grey) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Mitcham Grey cult.) 0.17%
Lavender (USA) (var. Munstead) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Munstead cultivar) 0.23%
Lavender (USA) (var. Compacta) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Compacta cultivar) 0.22%
Lavender (USA) (var. Graves) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Graves cultivar) 0.15%
Lavender (USA) (var. Irene Doyle) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Irene Doyle cultivar) 0.51%
Lavender (USA) (var. Maillette) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Maillette cultivar) 0.29%
Lavender (USA) (var. Twickel Purple) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Twickel Purple cult.) 0.27%
Orange, sweet (Japan) (oxygenated compounds) 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Fukuhara, fam. Rutaceae 0.4%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.38%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 1.0%
Lavandin (Italy) 1 (Grosso) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.4%
Pelargonium citronellum Pelargonium citronellum J.J.A. v.d. Walt, fam. Geraniaceae 0.02%
Osmanthus headspace (flowers) (China) 3 68917-05-5 Osmanthus fragrans (Thunb.) Lour., var. latifolius Makino, fam. Oleaceae 0.2%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.28%
Lavandin (France) (Abrialis) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.3%
Spike lavender 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.02%
Jasmine rose flower headspace (China) 1 Gardenia jasminoides Ellis, fam. Rubiaceae 0.11%
Passion fruit (China) 2 Passiflora edulis Sims var. flavicarpa Dengener, fam. Passifloraceae 3.38%
Heracleum platytaenium (Turkey) Heracleum platytaenium Boiss. (syn.H. spathyphyllum C.Koch),fam. Apiaceae 2.4%
Lavender (Italy) 1a 8000-28-0 Lavandula angustifolia Mill. (L. officnalis Chaix), fam. Lamiaceae 0.35%
Lavender (Italy) 1b 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.43%
Ambarella fruit Spondias cytherea Sonnerat (Ambarella), fam. Anacardiaceae 0.08%
Lavender (Lithuania) 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.25%
Psidium cattleianum fruit (R‚union Island) Psidium cattleianum Sabine, fam. Myrtaceae 0.2%
Spike lavender (Spain) 5 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.37%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 2.3%
Grapefruit (Japan) 2 8016-20-4 Citrus paradisi Macfayden, fam. Rutaceae 0.01%
Spike lavender (Iran) 1a fresh 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.1%
Spike lavender (Iran) 1b dry 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.1%
Parsnip (Germany) 2d green fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 6.44%
Parsnip (USA) fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 4.9%
Parsnip (Germany) 3a wild fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 4.65%
Parsnip (Germany) 3b cultivated fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 0.1%
Parsnip (Germany) 3c botanic garden fruit 90082-39-6 Pastinava sativa L., fam. Apiaceae (Umbelliferae) 1.8%
Parsnip flower, headspace 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 0.05%
Carapa guianensis Carapa guianensis Aubl., fam. Meliaceae 0.05%