Butyl hexanoate

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  • Identifiers

    CAS number
    626-82-4

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC(=O)OCCCC

    Retention indicies (RI)

    • DB5: 1189.0
    • Carbowax: 1402.0

  • Odor profile

    Fruity 97.31%
    Green 83.85%
    Apple 69.64%
    Sweet 68.17%
    Pineapple 66.53%
    Banana 58.66%
    Winey 58.38%
    Tropical 54.77%
    Waxy 53.95%
    Ripe 48.51%

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  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • -68.4 °C

    Boiling point

    • 208.00 °C. @ 760.00 mm Hg

    Flash point est.
    79.44 ˚C

  • Synonyms

    • Butyl hexanoate
    • 626-82-4
    • Butyl caproate
    • Hexanoic acid, butyl ester
    • N-BUTYL HEXANOATE
    • Hexanoic Acid Butyl Ester
    • n-Butyl caproate
    • n-Caproic acid n-butyl ester
    • n-Butyl n-hexanoate
    • FEMA No. 2201
    • Butyl ester of hexanoic acid
    • EBK588Q27T
    • NSC-4022
    • n-Caproic acid-n-butyl ester
    • BUTYL HEXANOATE [FHFI]
    • DTXSID8060824
    • CHEBI:89561
    • FEMA 2201
    • WE(4:0/6:0)
    • BUTYL HEXANOATE [USP-RS]
    • BUTYL HEXANOATE (USP-RS)
    • Butyl hexanoic acid
    • MFCD00053804
    • SCHEMBL48779
    • Butyl caproate, NSC 4022
    • Butyl hexanoate, >=98%, FG
    • DTXCID0043422
    • NSC4022
    • Butyl hexanoate, analytical standard
    • LMFA07010436
    • AKOS015904473
    • CS-W010768
    • LS-13891
    • H0107
    • NS00012042
    • Q3135039
    • Butyl caproate; Butyl hexanoate; NSC 4022; n-Butyl hexanoate
    • Butyl hexanoate, United States Pharmacopeia (USP) Reference Standard
    • 210-964-6

  • Applications

    Butyl hexanoate (CAS 626-82-4) is a fruity ester widely employed as a key flavour ingredient, imparting crisp apple-pineapple-pear nuances to fruit juices, confectionery, baked goods, ice cream, alcoholic and non-alcoholic beverages, yogurt, chewing gum and e-liquids; in perfumery it serves as a fresh top note in fine fragrances, body sprays, soaps, detergents, and air fresheners; in food technology it is used at trace ppm levels under FEMA/GRAS status to recreate, boost or standardise the aroma of apples, berries, peaches, apricots, wines and whiskies; in sensory science it acts as a reference for GC-MS calibration and for quantifying volatile esters emitted by fruit during ripening and storage; beyond flavour and fragrance it functions as a low-odour co-solvent in printing inks and coatings and as an intermediate for biodegradable surfactants, plasticizers and environmentally friendly crop-protection agents thanks to its good solvency and biodegradability.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12125.4
    methanol 13234.21
    isopropanol 9636.34
    water 0.73
    ethyl acetate 8341.86
    n-propanol 8204.33
    acetone 14897.98
    n-butanol 7364.81
    acetonitrile 8730.85
    DMF 9059.33
    toluene 2514.74
    isobutanol 6306.96
    1,4-dioxane 8549.54
    methyl acetate 5282.49
    THF 11114.73
    2-butanone 7774.29
    n-pentanol 4608.59
    sec-butanol 7090.93
    n-hexane 1914.3
    ethylene glycol 837.41
    NMP 6044.25
    cyclohexane 3214.37
    DMSO 9188.5
    n-butyl acetate 7200.41
    n-octanol 2015.55
    chloroform 13764.94
    n-propyl acetate 4709.17
    acetic acid 8378.09
    dichloromethane 13141.46
    cyclohexanone 11545.82
    propylene glycol 1450.63
    isopropyl acetate 4995.74
    DMAc 4813.78
    2-ethoxyethanol 3661.95
    isopentanol 6064.88
    n-heptane 824.9
    ethyl formate 4568.13
    1,2-dichloroethane 8711.44
    n-hexanol 4659.86
    2-methoxyethanol 6461.4
    isobutyl acetate 2582.88
    tetrachloromethane 2135.9
    n-pentyl acetate 3487.09
    transcutol 10549.65
    n-heptanol 1750.57
    ethylbenzene 1469.15
    MIBK 3514.18
    2-propoxyethanol 4759.4
    tert-butanol 9394.88
    MTBE 7375.52
    2-butoxyethanol 2541.34
    propionic acid 4852.29
    o-xylene 1400.16
    formic acid 1576.88
    diethyl ether 8261.07
    m-xylene 1457.64
    p-xylene 2093.62
    chlorobenzene 4254.18
    dimethyl carbonate 1075.08
    n-octane 322.43
    formamide 2261.39
    cyclopentanone 8754.28
    2-pentanone 7351.16
    anisole 2452.61
    cyclopentyl methyl ether 5478.16
    gamma-butyrolactone 8218.98
    1-methoxy-2-propanol 4746.58
    pyridine 9241.57
    3-pentanone 4016.75
    furfural 5746.18
    n-dodecane 198.67
    diethylene glycol 2445.32
    diisopropyl ether 2094.49
    tert-amyl alcohol 6639.59
    acetylacetone 6053.41
    n-hexadecane 234.68
    acetophenone 2315.84
    methyl propionate 4029.76
    isopentyl acetate 5352.23
    trichloroethylene 14352.9
    n-nonanol 1636.81
    cyclohexanol 6999.73
    benzyl alcohol 2089.67
    2-ethylhexanol 2828.15
    isooctanol 1400.33
    dipropyl ether 3524.36
    1,2-dichlorobenzene 3090.68
    ethyl lactate 1157.4
    propylene carbonate 4435.69
    n-methylformamide 4506.8
    2-pentanol 5394.47
    n-pentane 1394.76
    1-propoxy-2-propanol 3952.38
    1-methoxy-2-propyl acetate 3261.63
    2-(2-methoxypropoxy) propanol 1853.09
    mesitylene 950.61
    ε-caprolactone 8281.24
    p-cymene 893.8
    epichlorohydrin 8986.65
    1,1,1-trichloroethane 8089.17
    2-aminoethanol 2313.26
    morpholine-4-carbaldehyde 5490.73
    sulfolane 7421.66
    2,2,4-trimethylpentane 404.07
    2-methyltetrahydrofuran 9347.48
    n-hexyl acetate 4376.71
    isooctane 348.95
    2-(2-butoxyethoxy)ethanol 2838.82
    sec-butyl acetate 2892.27
    tert-butyl acetate 3850.83
    decalin 778.94
    glycerin 1403.81
    diglyme 5207.22
    acrylic acid 3375.17
    isopropyl myristate 1259.41
    n-butyric acid 10046.73
    acetyl acetate 3858.22
    di(2-ethylhexyl) phthalate 953.22
    ethyl propionate 3410.3
    nitromethane 10039.03
    1,2-diethoxyethane 4977.67
    benzonitrile 4117.15
    trioctyl phosphate 741.78
    1-bromopropane 6826.44
    gamma-valerolactone 9364.57
    n-decanol 1069.12
    triethyl phosphate 1004.84
    4-methyl-2-pentanol 2315.44
    propionitrile 6351.2
    vinylene carbonate 3875.88
    1,1,2-trichlorotrifluoroethane 5174.93
    DMS 1975.88
    cumene 894.76
    2-octanol 1450.21
    2-hexanone 4616.92
    octyl acetate 1588.51
    limonene 1771.65
    1,2-dimethoxyethane 7332.94
    ethyl orthosilicate 1009.6
    tributyl phosphate 1048.15
    diacetone alcohol 3308.9
    N,N-dimethylaniline 1496.76
    acrylonitrile 6259.46
    aniline 3264.45
    1,3-propanediol 3789.51
    bromobenzene 4720.1
    dibromomethane 9677.23
    1,1,2,2-tetrachloroethane 10992.48
    2-methyl-cyclohexyl acetate 2004.93
    tetrabutyl urea 1279.59
    diisobutyl methanol 1347.27
    2-phenylethanol 2144.48
    styrene 2209.05
    dioctyl adipate 1676.47
    dimethyl sulfate 1452.22
    ethyl butyrate 3611.29
    methyl lactate 1350.35
    butyl lactate 2073.15
    diethyl carbonate 1849.99
    propanediol butyl ether 2311.45
    triethyl orthoformate 1904.04
    p-tert-butyltoluene 828.1
    methyl 4-tert-butylbenzoate 1640.01
    morpholine 11846.19
    tert-butylamine 6238.51
    n-dodecanol 764.06
    dimethoxymethane 4105.36
    ethylene carbonate 3771.47
    cyrene 1272.4
    2-ethoxyethyl acetate 3127.74
    2-ethylhexyl acetate 3775.2
    1,2,4-trichlorobenzene 3277.69
    4-methylpyridine 8015.86
    dibutyl ether 3477.5
    2,6-dimethyl-4-heptanol 1347.27
    DEF 6537.28
    dimethyl isosorbide 2689.22
    tetrachloroethylene 7435.35
    eugenol 1608.46
    triacetin 2320.84
    span 80 2178.15
    1,4-butanediol 1430.65
    1,1-dichloroethane 10412.46
    2-methyl-1-pentanol 3533.66
    methyl formate 2938.61
    2-methyl-1-butanol 5188.08
    n-decane 401.51
    butyronitrile 8838.02
    3,7-dimethyl-1-octanol 1834.93
    1-chlorooctane 1566.66
    1-chlorotetradecane 495.63
    n-nonane 443.36
    undecane 266.4
    tert-butylcyclohexane 627.7
    cyclooctane 627.28
    cyclopentanol 5957.19
    tetrahydropyran 12900.51
    tert-amyl methyl ether 4098.05
    2,5,8-trioxanonane 3037.99
    1-hexene 5229.18
    2-isopropoxyethanol 2685.07
    2,2,2-trifluoroethanol 1512.86
    methyl butyrate 5843.4

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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
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Astrocarium vulgare fruit Astrocarium vulgare Mart., fam. Arecaceae 2.6%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.07%
Osage orange fruit, 1a headspace Maclura pomifera (Raf.) Schneid, fam. Moraceae 8.0%