Pentyl Hexanoate

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  • Identifiers

    CAS number
    540-07-8

    Molecular formula
    C11H22O2

    SMILES
    CCCCCC(=O)OCCCCC

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1502.0

  • Odor profile

    Fruity 96.86%
    Green 81.59%
    Apple 69.92%
    Sweet 63.26%
    Winey 59.88%
    Pineapple 59.84%
    Banana 54.32%
    Tropical 48.41%
    Waxy 47.6%
    Oily 46.42%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.91 (neutral)

    Molecular weight
    186.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    225°C

    Melting point expt.

    • -47 °C

    Flash point est.
    92.49 ˚C

    Solubility expt.

    • soluble in alcohol, propylene glycol, fixed oils: insoluble in glycerol, water
    • 1 ml in 1 ml 80% alcohol (in ethanol)

  • Synonyms

    • PENTYL HEXANOATE
    • Amyl hexanoate
    • 540-07-8
    • Amyl caproate
    • n-Amyl caproate
    • Hexanoic acid, pentyl ester
    • Amyl capronate
    • Pentyl caproate
    • Amyl hexoate
    • valeryl hexanoate
    • Amyl hexanoate (natural)
    • n-Amyl n-hexanoate
    • Hexanoic Acid Pentyl Ester
    • FEMA No. 2074
    • Pentyl ester hexanoic acid
    • EINECS 208-732-4
    • UNII-5M61M1AL1H
    • NSC 46119
    • BRN 1760251
    • 5M61M1AL1H
    • DTXSID0047581
    • AI3-06030
    • NSC-46119
    • AMYL HEXANOATE [FHFI]
    • N-AMYL CAPROATE [MI]
    • DTXCID8027581
    • FEMA 2074
    • WE(5:0/6:0)
    • n-Caproic acid n-amyl ester
    • Pentyl hexanoic acid
    • MFCD00027281
    • Valeryl hexanoic acid
    • Hexanoic Acid Amyl Ester
    • SCHEMBL333234
    • Amyl hexanoate, >=98%, FG
    • CHEMBL3187784
    • CHEBI:179383
    • Amyl hexanoate, analytical standard
    • NSC46119
    • NSC53794
    • Tox21_302698
    • LMFA07010437
    • NSC-53794
    • AKOS024319273
    • NCGC00256827-01
    • CAS-540-07-8
    • DB-052452
    • CS-0362574
    • H0106
    • NS00011971
    • Q7165332

  • Applications

    Amyl hexanoate (also known as isoamyl caproate, CAS 540-07-8) is a highly fruity ester whose soft pear-peach aroma makes it a versatile ingredient: it is widely employed as a flavoring agent in candies, chewing gum, alcoholic and non-alcoholic beverages, yogurts, jellies and baked goods to reproduce banana, strawberry, citrus and other tropical notes; in the fragrance and personal-care industry it is blended with other short-chain esters to deliver bright top notes in perfumes, air fresheners, scented candles, shampoos, shower gels and creams; in pharmaceuticals it masks unpleasant drug tastes in pediatric syrups or chewable tablets; on the technical side it serves as an organic-friendly solvent for inks and coatings, a carrier for encapsulated aromas, an intermediate for the synthesis of longer-chain esters or specialty plasticizers, and an internal standard in gas-chromatographic quality control of alcoholic beverages.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8087.63
    methanol 9487.53
    isopropanol 6171.09
    water 0.3
    ethyl acetate 7441.8
    n-propanol 5726.02
    acetone 11766.53
    n-butanol 5485.15
    acetonitrile 6476.16
    DMF 7473.44
    toluene 2803.07
    isobutanol 4504.2
    1,4-dioxane 7027.51
    methyl acetate 4575.79
    THF 9626.21
    2-butanone 6821.27
    n-pentanol 3479.51
    sec-butanol 5090.82
    n-hexane 1930.5
    ethylene glycol 545.24
    NMP 5614.98
    cyclohexane 2931.05
    DMSO 7900.6
    n-butyl acetate 6592.18
    n-octanol 1411.7
    chloroform 11586.05
    n-propyl acetate 4509.94
    acetic acid 5372.05
    dichloromethane 11426.98
    cyclohexanone 10677.49
    propylene glycol 926.08
    isopropyl acetate 4559.29
    DMAc 4417.33
    2-ethoxyethanol 2963.46
    isopentanol 4910.3
    n-heptane 678.57
    ethyl formate 3471.85
    1,2-dichloroethane 8605.57
    n-hexanol 3606.64
    2-methoxyethanol 5069.45
    isobutyl acetate 2436.08
    tetrachloromethane 2050.64
    n-pentyl acetate 3110.83
    transcutol 9557.0
    n-heptanol 1279.37
    ethylbenzene 1518.89
    MIBK 3293.17
    2-propoxyethanol 4022.55
    tert-butanol 6630.46
    MTBE 6718.89
    2-butoxyethanol 2130.47
    propionic acid 3584.72
    o-xylene 1474.7
    formic acid 1088.79
    diethyl ether 7853.13
    m-xylene 1578.08
    p-xylene 2088.38
    chlorobenzene 4067.25
    dimethyl carbonate 958.22
    n-octane 249.32
    formamide 1731.3
    cyclopentanone 7938.21
    2-pentanone 6663.16
    anisole 2337.72
    cyclopentyl methyl ether 5443.27
    gamma-butyrolactone 7283.43
    1-methoxy-2-propanol 3715.17
    pyridine 8209.75
    3-pentanone 3976.54
    furfural 5077.64
    n-dodecane 140.89
    diethylene glycol 1998.98
    diisopropyl ether 1994.16
    tert-amyl alcohol 5066.64
    acetylacetone 5323.94
    n-hexadecane 169.89
    acetophenone 2182.49
    methyl propionate 3723.19
    isopentyl acetate 5003.72
    trichloroethylene 13138.09
    n-nonanol 1193.15
    cyclohexanol 5798.85
    benzyl alcohol 1824.31
    2-ethylhexanol 2352.47
    isooctanol 1116.42
    dipropyl ether 3151.32
    1,2-dichlorobenzene 3113.51
    ethyl lactate 1070.12
    propylene carbonate 3834.51
    n-methylformamide 3621.06
    2-pentanol 4054.32
    n-pentane 1248.32
    1-propoxy-2-propanol 3403.64
    1-methoxy-2-propyl acetate 3206.36
    2-(2-methoxypropoxy) propanol 1643.16
    mesitylene 1011.37
    ε-caprolactone 7382.63
    p-cymene 845.48
    epichlorohydrin 7841.73
    1,1,1-trichloroethane 7578.46
    2-aminoethanol 1583.06
    morpholine-4-carbaldehyde 4972.22
    sulfolane 6812.57
    2,2,4-trimethylpentane 393.79
    2-methyltetrahydrofuran 8498.13
    n-hexyl acetate 3746.48
    isooctane 317.93
    2-(2-butoxyethoxy)ethanol 2573.2
    sec-butyl acetate 2877.17
    tert-butyl acetate 3702.18
    decalin 781.73
    glycerin 1004.64
    diglyme 4822.08
    acrylic acid 2498.09
    isopropyl myristate 1076.14
    n-butyric acid 7196.75
    acetyl acetate 3422.88
    di(2-ethylhexyl) phthalate 861.49
    ethyl propionate 3397.16
    nitromethane 7744.5
    1,2-diethoxyethane 4870.67
    benzonitrile 3486.63
    trioctyl phosphate 631.23
    1-bromopropane 6553.88
    gamma-valerolactone 8308.65
    n-decanol 779.33
    triethyl phosphate 976.08
    4-methyl-2-pentanol 1882.18
    propionitrile 5056.0
    vinylene carbonate 3355.45
    1,1,2-trichlorotrifluoroethane 4554.59
    DMS 1902.49
    cumene 893.88
    2-octanol 1106.16
    2-hexanone 4364.03
    octyl acetate 1307.29
    limonene 1662.59
    1,2-dimethoxyethane 6212.37
    ethyl orthosilicate 1021.81
    tributyl phosphate 940.0
    diacetone alcohol 2971.07
    N,N-dimethylaniline 1482.19
    acrylonitrile 4941.13
    aniline 3011.13
    1,3-propanediol 2752.63
    bromobenzene 4717.63
    dibromomethane 8515.22
    1,1,2,2-tetrachloroethane 10430.62
    2-methyl-cyclohexyl acetate 2004.42
    tetrabutyl urea 1126.32
    diisobutyl methanol 1187.73
    2-phenylethanol 1951.19
    styrene 2229.16
    dioctyl adipate 1442.39
    dimethyl sulfate 1349.38
    ethyl butyrate 3362.27
    methyl lactate 1168.2
    butyl lactate 1817.17
    diethyl carbonate 1708.14
    propanediol butyl ether 1838.17
    triethyl orthoformate 1840.37
    p-tert-butyltoluene 779.16
    methyl 4-tert-butylbenzoate 1508.53
    morpholine 9733.56
    tert-butylamine 4760.44
    n-dodecanol 550.36
    dimethoxymethane 3587.39
    ethylene carbonate 3249.58
    cyrene 1175.96
    2-ethoxyethyl acetate 2935.82
    2-ethylhexyl acetate 3703.4
    1,2,4-trichlorobenzene 3300.87
    4-methylpyridine 7237.33
    dibutyl ether 3123.12
    2,6-dimethyl-4-heptanol 1187.73
    DEF 6109.41
    dimethyl isosorbide 2589.87
    tetrachloroethylene 7021.03
    eugenol 1471.58
    triacetin 2163.06
    span 80 1829.63
    1,4-butanediol 1044.45
    1,1-dichloroethane 9236.88
    2-methyl-1-pentanol 3001.01
    methyl formate 2244.66
    2-methyl-1-butanol 4158.73
    n-decane 293.16
    butyronitrile 6913.19
    3,7-dimethyl-1-octanol 1482.65
    1-chlorooctane 1296.89
    1-chlorotetradecane 387.81
    n-nonane 327.27
    undecane 191.39
    tert-butylcyclohexane 621.66
    cyclooctane 587.81
    cyclopentanol 4721.67
    tetrahydropyran 11295.12
    tert-amyl methyl ether 3948.41
    2,5,8-trioxanonane 2744.77
    1-hexene 5035.41
    2-isopropoxyethanol 2314.32
    2,2,2-trifluoroethanol 1155.65
    methyl butyrate 5476.7

    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
Palmarosa (India) 4 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.3%
Palmarosa (India) 1 8014-19-5 Cymbopogon martini (Roxb.) Wats, var. martini, fam. Poaceae (Gramineae) 0.05%
Osage orange fruit, 1a headspace Maclura pomifera (Raf.) Schneid, fam. Moraceae 0.8%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.1%