Ethyl hexanoate

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  • Identifiers

    CAS number
    123-66-0

    Molecular formula
    C8H16O2

    SMILES
    CCCCCC(=O)OCC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 999.5
    • Carbowax: 1232.14

  • Odor profile

    Fruity 97.92%
    Green 78.24%
    Sweet 76.98%
    Pineapple 76.52%
    Apple 67.49%
    Banana 64.09%
    Tropical 60.41%
    Waxy 55.11%
    Ripe 52.69%
    Winey 52.4%

    Scent© AI

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.37 (weak base)

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -67.5 °C

    Boiling point

    • 166.00 to 168.00 °C. @ 760.00 mm Hg

    Flash point est.
    54.06 ˚C

    Solubility expt.

    • 0.629 mg/mL at 25 °C
    • Soluble in most fixed oils and in propylene glycol, insoluble in water and glycerol
    • 1ml in 2ml 70% ethanol (in ethanol)

  • Synonyms

    • ETHYL HEXANOATE
    • Ethyl caproate
    • 123-66-0
    • Hexanoic acid, ethyl ester
    • Ethyl hexoate
    • Hexanoic Acid Ethyl Ester
    • Caproic acid ethyl ester
    • Ethyl butyl acetate
    • Capronic ether absolute
    • Ethyl n-hexanoate
    • FEMA No. 2439
    • Ethyl hexanoate (caproate)
    • Acetic acid, butyl-, ethyl ester
    • NSC 8882
    • Caproic acid ethylester
    • CCRIS 6555
    • ethyl capronate
    • UNII-FLO6YR1SHT
    • Ethyl n-hexanoat
    • n-Caproic acid ethyl ester
    • EINECS 204-640-3
    • Ethyl ester of hexanoic acid
    • BRN 1701293
    • DTXSID3021980
    • AI3-15347
    • FLO6YR1SHT
    • NSC-8882
    • Ethyl butyl acetate (dot)
    • ETHYL CAPROATE [MI]
    • ETHYL HEXANOATE [FCC]
    • ETHYL HEXANOATE [FHFI]
    • DTXCID301980
    • CHEBI:86055
    • FEMA 2439
    • WE(2:0/6:0)
    • MFCD00009511
    • Ethyl hexanoate (caproate) (natural)
    • ethyl hexoic acid
    • ethyl caproic acid
    • 2-Ethyl Hexanoate
    • Caproate ethyl ester
    • ETHYLHEXANOATE
    • Hexanoate ethyl ester
    • N-Caproate ethyl ester
    • Ethyl ester OF hexanoate
    • Hexanoic acid-ethyl ester
    • Ethyl hexanoate, >=99%
    • SCHEMBL37297
    • WLN: 5VO2
    • MSK6703
    • NSC8882
    • Tox21_301217
    • LMFA07010434
    • AKOS008947981
    • Ethyl hexanoate, >=98%, FCC, FG
    • HY-W019391
    • Caproic acid ethyl ester, Ethyl caproate
    • NCGC00255157-01
    • CAS-123-66-0
    • Ethyl hexanoate; Caproic acid ethyl ester
    • LS-13515
    • H0108
    • NS00004110
    • Ethyl hexanoate, analytical reference material
    • Ethyl hexanoate, natural, >=98%, FCC, FG
    • Ethyl hexanoate, SAJ special grade, >=99.0%
    • Q905406
    • Hexanoic acid-ethyl ester 10 microg/mL in Acetonitrile

  • Applications

    Ethyl hexanoate (CAS 123-66-0) is a fruity ester widely employed as a flavour additive in soft drinks, wines, beers, confectionery, yogurts, ice creams and chewing gums; it serves as a fragrance ingredient in perfumes, soaps and personal-care products owing to its gentle apple-banana note; furthermore, it works as a medium-volatility solvent for printing inks, coatings and adhesives, a mild plasticizer for polymers, an analytical standard in flavour and fermentation studies, a biomarker for monitoring brewing and winemaking processes, and a versatile intermediate in organic synthesis, thanks to its low toxicity, pleasant odour and broad compatibility with both food and industrial matrices.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9624.63
    methanol 11510.5
    isopropanol 7252.54
    water 2.48
    ethyl acetate 4694.09
    n-propanol 6465.96
    acetone 8394.35
    n-butanol 5573.64
    acetonitrile 6315.18
    DMF 6541.87
    toluene 1545.81
    isobutanol 4412.99
    1,4-dioxane 6025.32
    methyl acetate 3320.92
    THF 7451.01
    2-butanone 4254.79
    n-pentanol 3349.44
    sec-butanol 5224.58
    n-hexane 1149.59
    ethylene glycol 1084.04
    NMP 4873.95
    cyclohexane 1665.57
    DMSO 6299.03
    n-butyl acetate 3509.58
    n-octanol 1367.73
    chloroform 9532.22
    n-propyl acetate 2317.39
    acetic acid 7802.52
    dichloromethane 8753.89
    cyclohexanone 6598.99
    propylene glycol 1579.22
    isopropyl acetate 2595.22
    DMAc 3460.62
    2-ethoxyethanol 2855.51
    isopentanol 4181.96
    n-heptane 454.06
    ethyl formate 2912.64
    1,2-dichloroethane 4990.92
    n-hexanol 3291.66
    2-methoxyethanol 5273.96
    isobutyl acetate 1287.76
    tetrachloromethane 1462.1
    n-pentyl acetate 1848.77
    transcutol 7065.43
    n-heptanol 1083.27
    ethylbenzene 838.9
    MIBK 1868.81
    2-propoxyethanol 3696.25
    tert-butanol 6622.79
    MTBE 4401.98
    2-butoxyethanol 1680.13
    propionic acid 4084.49
    o-xylene 831.11
    formic acid 1797.11
    diethyl ether 5047.77
    m-xylene 913.78
    p-xylene 1146.68
    chlorobenzene 2524.95
    dimethyl carbonate 720.24
    n-octane 172.77
    formamide 2139.11
    cyclopentanone 5507.96
    2-pentanone 3936.83
    anisole 1504.18
    cyclopentyl methyl ether 3576.75
    gamma-butyrolactone 5677.45
    1-methoxy-2-propanol 3663.67
    pyridine 5594.3
    3-pentanone 2213.76
    furfural 3914.41
    n-dodecane 121.04
    diethylene glycol 2116.33
    diisopropyl ether 1074.34
    tert-amyl alcohol 4787.57
    acetylacetone 3219.44
    n-hexadecane 138.79
    acetophenone 1281.75
    methyl propionate 2421.07
    isopentyl acetate 2574.79
    trichloroethylene 8334.33
    n-nonanol 1098.4
    cyclohexanol 4822.22
    benzyl alcohol 1410.27
    2-ethylhexanol 1685.06
    isooctanol 852.24
    dipropyl ether 1864.35
    1,2-dichlorobenzene 1828.53
    ethyl lactate 710.19
    propylene carbonate 2813.29
    n-methylformamide 3723.65
    2-pentanol 3603.0
    n-pentane 865.21
    1-propoxy-2-propanol 2605.2
    1-methoxy-2-propyl acetate 1865.14
    2-(2-methoxypropoxy) propanol 1262.02
    mesitylene 574.98
    ε-caprolactone 4979.45
    p-cymene 504.52
    epichlorohydrin 5773.39
    1,1,1-trichloroethane 4615.13
    2-aminoethanol 2458.45
    morpholine-4-carbaldehyde 4040.18
    sulfolane 5416.0
    2,2,4-trimethylpentane 280.48
    2-methyltetrahydrofuran 6345.97
    n-hexyl acetate 2512.74
    isooctane 209.67
    2-(2-butoxyethoxy)ethanol 1935.53
    sec-butyl acetate 1416.33
    tert-butyl acetate 2195.14
    decalin 440.46
    glycerin 1561.33
    diglyme 3185.9
    acrylic acid 3116.93
    isopropyl myristate 726.58
    n-butyric acid 6613.25
    acetyl acetate 2263.0
    di(2-ethylhexyl) phthalate 647.51
    ethyl propionate 1766.71
    nitromethane 7575.34
    1,2-diethoxyethane 2880.69
    benzonitrile 2533.04
    trioctyl phosphate 490.02
    1-bromopropane 3870.53
    gamma-valerolactone 6213.56
    n-decanol 730.52
    triethyl phosphate 579.8
    4-methyl-2-pentanol 1403.61
    propionitrile 4274.8
    vinylene carbonate 2567.4
    1,1,2-trichlorotrifluoroethane 3505.35
    DMS 1205.72
    cumene 504.94
    2-octanol 900.11
    2-hexanone 2461.58
    octyl acetate 989.99
    limonene 961.67
    1,2-dimethoxyethane 4812.44
    ethyl orthosilicate 598.55
    tributyl phosphate 658.61
    diacetone alcohol 2133.42
    N,N-dimethylaniline 911.77
    acrylonitrile 4479.85
    aniline 2266.36
    1,3-propanediol 3296.75
    bromobenzene 2741.57
    dibromomethane 6256.67
    1,1,2,2-tetrachloroethane 6413.98
    2-methyl-cyclohexyl acetate 1136.7
    tetrabutyl urea 811.69
    diisobutyl methanol 757.87
    2-phenylethanol 1389.07
    styrene 1270.47
    dioctyl adipate 1008.05
    dimethyl sulfate 1079.3
    ethyl butyrate 1690.07
    methyl lactate 989.38
    butyl lactate 1179.54
    diethyl carbonate 960.29
    propanediol butyl ether 1701.76
    triethyl orthoformate 1005.72
    p-tert-butyltoluene 467.78
    methyl 4-tert-butylbenzoate 1039.59
    morpholine 8021.0
    tert-butylamine 4309.89
    n-dodecanol 514.34
    dimethoxymethane 2719.97
    ethylene carbonate 2339.98
    cyrene 960.06
    2-ethoxyethyl acetate 1803.96
    2-ethylhexyl acetate 1786.02
    1,2,4-trichlorobenzene 1949.34
    4-methylpyridine 5155.97
    dibutyl ether 1844.16
    2,6-dimethyl-4-heptanol 757.87
    DEF 4040.84
    dimethyl isosorbide 1851.24
    tetrachloroethylene 4435.85
    eugenol 1050.67
    triacetin 1508.35
    span 80 1444.97
    1,4-butanediol 1247.03
    1,1-dichloroethane 6140.58
    2-methyl-1-pentanol 2465.55
    methyl formate 2469.67
    2-methyl-1-butanol 3679.55
    n-decane 232.3
    butyronitrile 5421.86
    3,7-dimethyl-1-octanol 1191.34
    1-chlorooctane 905.52
    1-chlorotetradecane 292.41
    n-nonane 251.93
    undecane 160.01
    tert-butylcyclohexane 378.29
    cyclooctane 325.11
    cyclopentanol 4625.2
    tetrahydropyran 8023.91
    tert-amyl methyl ether 2525.49
    2,5,8-trioxanonane 2019.03
    1-hexene 3048.09
    2-isopropoxyethanol 1931.76
    2,2,2-trifluoroethanol 1417.36
    methyl butyrate 2931.47

    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
Clove bud (Malagasy) 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison (E.caryophyllata Thunb.) 0.01%
Genet absolute 1 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.06%
Nigella sativa seed Nigella sativa L., fam. Ranunculaceae 0.01%
Pteronia incana 2 Pteronia incana, fam. Asteraceae (Compositae) 0.2%
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 2.1%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.01%
Pistacia lentiscus (Israel) 1b leaf 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.06%
Pistacia lentiscus (Israel) 1a fruit 90082-83-0 Pistacia lentiscus L., fam. Anacardiaceae 0.01%
Pear (Japan), Asian Pyrus serotina Rehder (Asian pear), cultivar Chojui, fam. Rosaceae 7.9%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 3.03%
False acacia flower (Black locust flower) 2 Robinia pseudoacacia L. (False acacia) (Black locust), fam. Leguminosae 1.0%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 61.01%
Michelia figo flower headspace (China) Michelia figo (Lour.) Spreng, fam. Magnoliaceae 9.58%
Artabotrys hexapetalus flower headspace (China) Artabotrys hexapetalus (L.) f. Bhandari, fam. Annonaceae 7.26%
Elaeagnus angustifolia flower absolute (China) Elaeagnus angustifolia L., fam. Elaeagnaceae 0.27%
Passion fruit (China) 2 Passiflora edulis Sims var. flavicarpa Dengener, fam. Passifloraceae 0.44%
Otostegia fruticosa Otostegia fruticosa Forssk., fam. Lamiaceae (Labiatae) 0.01%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 1.0%
Astrocarium vulgare fruit Astrocarium vulgare Mart., fam. Arecaceae 47.5%
Yarrow (Cuba) 84082-83-7 Achillea millefolium L., fam. Asteraceae (Compositae) 0.6%
Psidium cattleianum fruit (R‚union Island) Psidium cattleianum Sabine, fam. Myrtaceae 7.8%
Mango (India) 1a cv. Langra 90063-86-8 Mangifera indica L. cv. Langra, fam. Anacardiaceae 3.1%
Guava fruit headspace (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.4%
Bacuri fruit (Brazil) Platonia insignis M., fam. Guttiferae 1.1%
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 0.05%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.4%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.02%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.29%
Alstonia scholaris Alstonia scholaris (L.) R.Br., fam. Apocynaceae 0.6%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Cassie absolute 1b headspace 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 1.5%
Baga fruit Annona glabra L., fam. Annonaceae 0.4%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.3%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.4%
Ambarella fruit (Brazil) Spondias cytherea Sonnerat, fam. Anarcardiaceae 7.0%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 3.54%