Hexyl isobutyrate

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  • Identifiers

    CAS number
    2349-07-7

    Molecular formula
    C10H20O2

    SMILES
    CCCCCCOC(=O)C(C)C

    Retention indicies (RI)

    • DB5: 1150.0
    • Carbowax: 1336.0

  • Odor profile

    Fruity 96.99%
    Green 86.18%
    Sweet 73.87%
    Apple 73.28%
    Tropical 64.82%
    Banana 60.11%
    Pineapple 55.58%
    Waxy 55.43%
    Pear 53.62%
    Ripe 49.27%

    Scent© AI

  • Properties

    XLogP3-AA
    3.5

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • 198.00 to 199.00 °C. @ 760.00 mm Hg

    Flash point est.
    69.02 ˚C

    Solubility expt.

    • very slightly
    • soluble in alcohol, propylene glycol; miscible with most fixed oils; insoluble in water

  • Synonyms

    • Hexyl isobutyrate
    • 2349-07-7
    • HEXYL 2-METHYLPROPANOATE
    • Propanoic acid, 2-methyl-, hexyl ester
    • n-Hexyl isobutyrate
    • Hexyl isobutanoate
    • 1-Hexyl isobutyrate
    • Isobutyric acid, hexyl ester
    • n-Hexyl isobutanoate
    • Hexyl 2-methylpropionate
    • FEMA No. 3172
    • Hexyl isobutyrate (natural)
    • NSC 46108
    • 5FC79GHU69
    • DTXSID2047519
    • EINECS 219-075-8
    • NSC-46108
    • BRN 2075011
    • AI3-19791
    • DTXCID0027519
    • HEXYL ISOBUTYRATE [FHFI]
    • Hexyl-2-methylpropionate
    • caproyl isobutyrate
    • MFCD00027297
    • n-Hexyl iso-butyrate
    • Benzyl-Penicillinic acid
    • (phenylmethyl)-Penicillin
    • UNII-5FC79GHU69
    • SCHEMBL534484
    • (phenylmethyl)-Penicillinic acid
    • CHEMBL3187477
    • CHEBI:179553
    • Hexyl isobutyrate, >=98%, FG
    • NSC46108
    • Tox21_302491
    • AKOS022185053
    • NCGC00256624-01
    • AS-12617
    • CAS-2349-07-7
    • DB-046161
    • NS00012611
    • Hexyl isobutyrate, natural (US), >=97%, FG
    • Q27261966
    • 219-075-8

  • Applications

    Hexyl isobutyrate (CAS 2349-07-7) is a fruity, pear–apple-like ester used as a flavoring agent in beverages, confectionery, baked goods, and fruit top-note blends; it also functions as a fragrance ingredient and modifier in perfumes, personal care products, soaps, detergents, and air care due to its moderate volatility and clean odor profile; additionally, it may be employed as a solvent/diluent in flavor–fragrance formulations, as an aroma carrier in microencapsulation, as a sensory reference in R&D, and occasionally as an intermediate for synthesizing related flavor esters, with usage levels and exposure managed in line with applicable safety regulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12298.31
    methanol 12944.5
    isopropanol 11324.01
    water 1.36
    ethyl acetate 11756.74
    n-propanol 9036.56
    acetone 16188.71
    n-butanol 8784.34
    acetonitrile 12498.47
    DMF 9549.26
    toluene 3474.87
    isobutanol 8326.15
    1,4-dioxane 9328.26
    methyl acetate 8192.19
    THF 10293.74
    2-butanone 10615.9
    n-pentanol 6206.99
    sec-butanol 9655.55
    n-hexane 3248.88
    ethylene glycol 747.63
    NMP 6429.58
    cyclohexane 2985.26
    DMSO 7456.25
    n-butyl acetate 12265.87
    n-octanol 3390.92
    chloroform 18126.38
    n-propyl acetate 8682.37
    acetic acid 8330.28
    dichloromethane 15965.63
    cyclohexanone 12727.32
    propylene glycol 1423.15
    isopropyl acetate 8160.32
    DMAc 6591.98
    2-ethoxyethanol 5541.16
    isopentanol 9257.86
    n-heptane 1180.96
    ethyl formate 6604.03
    1,2-dichloroethane 10821.27
    n-hexanol 6742.89
    2-methoxyethanol 7729.46
    isobutyl acetate 5129.95
    tetrachloromethane 3944.2
    n-pentyl acetate 6332.43
    transcutol 15421.74
    n-heptanol 3147.94
    ethylbenzene 2664.68
    MIBK 5841.17
    2-propoxyethanol 7245.88
    tert-butanol 13222.32
    MTBE 14393.43
    2-butoxyethanol 4400.27
    propionic acid 5976.85
    o-xylene 2366.58
    formic acid 1713.26
    diethyl ether 11529.25
    m-xylene 2502.96
    p-xylene 3854.33
    chlorobenzene 5542.21
    dimethyl carbonate 1577.44
    n-octane 575.11
    formamide 2488.04
    cyclopentanone 10126.15
    2-pentanone 9750.21
    anisole 3970.22
    cyclopentyl methyl ether 6885.25
    gamma-butyrolactone 9709.28
    1-methoxy-2-propanol 5847.46
    pyridine 8996.82
    3-pentanone 5881.77
    furfural 7168.05
    n-dodecane 332.28
    diethylene glycol 2954.07
    diisopropyl ether 3891.08
    tert-amyl alcohol 12014.32
    acetylacetone 7688.72
    n-hexadecane 389.95
    acetophenone 3726.97
    methyl propionate 5835.75
    isopentyl acetate 10323.55
    trichloroethylene 18043.39
    n-nonanol 2675.62
    cyclohexanol 8061.48
    benzyl alcohol 2970.48
    2-ethylhexanol 4683.1
    isooctanol 2811.79
    dipropyl ether 5457.16
    1,2-dichlorobenzene 4624.63
    ethyl lactate 1833.13
    propylene carbonate 5809.73
    n-methylformamide 5223.32
    2-pentanol 7552.46
    n-pentane 1874.39
    1-propoxy-2-propanol 6409.75
    1-methoxy-2-propyl acetate 5855.56
    2-(2-methoxypropoxy) propanol 2851.97
    mesitylene 1705.79
    ε-caprolactone 10639.65
    p-cymene 1647.13
    epichlorohydrin 10641.94
    1,1,1-trichloroethane 12608.68
    2-aminoethanol 2391.62
    morpholine-4-carbaldehyde 6584.35
    sulfolane 7792.97
    2,2,4-trimethylpentane 965.13
    2-methyltetrahydrofuran 11135.92
    n-hexyl acetate 7253.24
    isooctane 765.03
    2-(2-butoxyethoxy)ethanol 4238.45
    sec-butyl acetate 5931.95
    tert-butyl acetate 7026.82
    decalin 1296.64
    glycerin 1457.35
    diglyme 7734.26
    acrylic acid 3822.63
    isopropyl myristate 2043.49
    n-butyric acid 11477.63
    acetyl acetate 5361.97
    di(2-ethylhexyl) phthalate 1459.09
    ethyl propionate 5952.59
    nitromethane 11784.85
    1,2-diethoxyethane 8516.39
    benzonitrile 5894.79
    trioctyl phosphate 1189.72
    1-bromopropane 8753.51
    gamma-valerolactone 11210.98
    n-decanol 1753.06
    triethyl phosphate 1641.83
    4-methyl-2-pentanol 3907.34
    propionitrile 8819.37
    vinylene carbonate 5132.85
    1,1,2-trichlorotrifluoroethane 6544.69
    DMS 3076.76
    cumene 1855.96
    2-octanol 2798.11
    2-hexanone 7881.22
    octyl acetate 2525.07
    limonene 2888.89
    1,2-dimethoxyethane 10907.21
    ethyl orthosilicate 1838.92
    tributyl phosphate 1707.19
    diacetone alcohol 5418.4
    N,N-dimethylaniline 2616.54
    acrylonitrile 8455.56
    aniline 4002.2
    1,3-propanediol 4334.78
    bromobenzene 6327.67
    dibromomethane 11922.06
    1,1,2,2-tetrachloroethane 14999.57
    2-methyl-cyclohexyl acetate 3444.86
    tetrabutyl urea 1956.4
    diisobutyl methanol 2432.66
    2-phenylethanol 3172.85
    styrene 3352.29
    dioctyl adipate 2369.48
    dimethyl sulfate 2059.59
    ethyl butyrate 6180.22
    methyl lactate 1696.94
    butyl lactate 3340.52
    diethyl carbonate 3164.73
    propanediol butyl ether 3521.07
    triethyl orthoformate 3370.38
    p-tert-butyltoluene 1525.15
    methyl 4-tert-butylbenzoate 2659.5
    morpholine 11730.43
    tert-butylamine 9653.92
    n-dodecanol 1213.88
    dimethoxymethane 5044.63
    ethylene carbonate 4894.17
    cyrene 1928.2
    2-ethoxyethyl acetate 5523.22
    2-ethylhexyl acetate 7463.45
    1,2,4-trichlorobenzene 4656.66
    4-methylpyridine 10325.89
    dibutyl ether 5899.66
    2,6-dimethyl-4-heptanol 2432.66
    DEF 9497.16
    dimethyl isosorbide 4063.62
    tetrachloroethylene 9842.48
    eugenol 2517.67
    triacetin 3468.03
    span 80 2879.33
    1,4-butanediol 1964.75
    1,1-dichloroethane 14382.77
    2-methyl-1-pentanol 6294.49
    methyl formate 3696.12
    2-methyl-1-butanol 8200.31
    n-decane 701.39
    butyronitrile 11624.37
    3,7-dimethyl-1-octanol 3427.85
    1-chlorooctane 2751.85
    1-chlorotetradecane 816.49
    n-nonane 787.53
    undecane 455.41
    tert-butylcyclohexane 1298.84
    cyclooctane 801.56
    cyclopentanol 6530.82
    tetrahydropyran 13331.22
    tert-amyl methyl ether 8426.56
    2,5,8-trioxanonane 4117.57
    1-hexene 8186.43
    2-isopropoxyethanol 4645.34
    2,2,2-trifluoroethanol 1977.99
    methyl butyrate 9676.86

    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
Shanqiu Anaphalis margaritacea (L.) Benth.et Hook.(Shanqiu),fam.Asteraceae (Comp.) 0.01%
Lavandin (France) (Abrialis) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.13%
Lavandin (France) (Super) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.15%
Lavandin (France) (Grosso) 1 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.2%
Lavandin (USA) 1a (Dutch) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Dutch cultivar), fam.Lamiaceae 0.06%
Lavandin (USA) 1b (Grappenhall) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grappenhall cultivar),Lamiacea 0.2%
Lavandin (USA) 1d (Hidcote Giant) 8022-15-9 Lavandula x hydriba Rev. (L. x intermedia) (Hidcote Giant cultivar)Lamiace 0.07%
Lavandin (USA) 1e (Provence) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Provence cultivar), Lamiaceae 0.17%
Lavandin (USA) 1f (Seal) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Seal cultivar), fam. Lamiaceae 0.07%
Lavandin (USA) 1c (Grosso) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia) (Grosso cultivar),fam.Lamiaceae 0.06%
Lavender (USA) (var. Loddon pink) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Loddon pink cultivar) 0.03%
Lavender (USA) (var. Jean Davis) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Jean Davis cultivar) 0.16%
Lavender (USA) (var. Rosea) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Rosea cultivar) 0.04%
Lavender (USA) (var. Hidcote) 8000-28-0 Lavandula angustigolia Mill. (L. officinalis Chaix) (Hidcote cultivar) 0.03%
Lavender (USA) (var. Mitcham Grey) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Mitcham Grey cult.) 0.02%
Lavender (USA) (var. Munstead) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Munstead cultivar) 0.04%
Lavender (USA) (var. Compacta) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Compacta cultivar) 0.04%
Lavender (USA) (var. Graves) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Graves cultivar) 0.05%
Lavender (USA) (var. Irene Doyle) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Irene Doyle cultivar) 0.02%
Lavender (USA) (var. Maillette) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Maillette cultivar) 0.06%
Lavender (USA) (var. Twickel Purple) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix) (Twickel Purple cult.) 0.04%
Empleurum fragrans Empleurum fragrans Glover, fam. Diosmeae 4.6%
Orange, sweet (Japan) (oxygenated compounds) 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Fukuhara, fam. Rutaceae 0.01%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.08%
Lavandin (Italy) 1 (Grosso) 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.09%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.1%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.04%
Lavandin (France) (Abrialis) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.14%
Spike lavender 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.01%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Jasmine rose flower headspace (China) 1 Gardenia jasminoides Ellis, fam. Rubiaceae 0.14%
Lavender (Lithuania) 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.06%
Cornmint (Mentha arvensis) Mongolia 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.03%
Spike lavender (Spain) 5 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.15%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 1.4%
Myrtle leaf (Turkey) 2 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.05%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.02%
Lavender (Bulgaria) 2 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.03%
Lavender (Ukraine) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.03%
Lavender (Australia) 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.03%
Lavender (Moldova) 8000-28-0 Lavandula angustifolia Mill., (L. officinalis Chaix), fam. Lamiaceae 0.02%
Lavandin (Hvar) 8022-15-9 Lavandula x hybrida 0.26%
Lavender angustifolia (France) 7 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.08%