Hexyl Hexanoate

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  • Identifiers

    CAS number
    6378-65-0

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCOC(=O)CCCCC

    Retention indicies (RI)

    • DB5: 1384.0
    • Carbowax: 1596.25

  • Odor profile

    Fragrance
    Fruity 95.48%
    Green 91.49%
    Sweet 67.76%
    Apple 64.52%
    Winey 59.3%
    Waxy 57.05%
    Oily 52.56%
    Herbal 51.58%
    Banana 51.19%
    Tropical 50.13%

     

    Flavor
    Fruity 81.86%
    Green 65.28%
    Sweet 59.51%
    Waxy 55.75%
    Apple 49.31%
    Pineapple 47.54%
    Herbal 45.01%
    Pear 43.25%
    Wine 42.57%
    Fruit 41.98%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    7.73 (neutral)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Melting point expt.

    • -55.00 °C. @ 760.00 mm Hg

    Boiling point

    • 245.00 to 246.00 °C. @ 760.00 mm Hg

    Flash point

    • 100.29 ˚C est.

    Solubility expt.

    • insoluble in water
    • 1 ml in 2 ml 70% alcohol (in ethanol)

  • Synonyms

    • HEXYL HEXANOATE
    • 6378-65-0
    • Hexyl caproate
    • Hexanoic acid, hexyl ester
    • n-Hexyl hexanoate
    • Hexyl hexoate
    • Hexanoic Acid Hexyl Ester
    • n-Hexyl n-hexanoate
    • n-Hexyl caproate
    • FEMA No. 2572
    • Hexyl n-hexanoate
    • Hexyl hexanoate (natural)
    • hexyl capronate
    • Capryl caproate
    • UNII-GI6FE1QMW6
    • GI6FE1QMW6
    • EINECS 228-952-4
    • NSC 53799
    • BRN 1762037
    • DTXSID3047552
    • AI3-06035
    • NSC-53799
    • HEXYL HEXANOATE [FCC]
    • HEXYL HEXANOATE [FHFI]
    • DTXCID1027552
    • NCDCLPBOMHPFCV-UHFFFAOYSA-
    • WE(6:0/6:0)
    • CHEBI:156492
    • MFCD00053808
    • starbld0016611
    • n-Caproic acid n-hexyl ester
    • WLN: 6OV5
    • SCHEMBL309476
    • CHEMBL3187323
    • Hexyl hexanoate, >=97%, FG
    • FEMA 2572
    • GAA37865
    • NSC53799
    • Hexyl hexanoate, analytical standard
    • Tox21_302574
    • LMFA07010438
    • AKOS015902921
    • NCGC00256858-01
    • LS-14157
    • CAS-6378-65-0
    • C1514
    • CS-0119434
    • NS00012609
    • Hexyl hexanoate, natural (US), >=97%, FG
    • E79205
    • Q25383513
    • 228-952-4

  • Applications

    Hexyl hexanoate (CAS 6378-65-0) is primarily used as a fragrance ingredient in the fragrance and flavor industries, delivering a fruity aroma. It is also evaluated as a light solvent or carrier in cosmetics and personal care formulations and can act as an aroma component in household cleaners. In addition, the ester serves as a chemical synthesis intermediate in certain industrial processes and may function as a solvent or fragrance additive in coatings and inks. Its use is subject to local regulations and formulation limits.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10398.46
    methanol 10982.69
    isopropanol 9025.89
    water 0.2
    ethyl acetate 11892.97
    n-propanol 7713.08
    acetone 19055.49
    n-butanol 7260.72
    acetonitrile 9356.05
    DMF 10488.3
    toluene 3677.95
    isobutanol 6451.14
    1,4-dioxane 9474.52
    methyl acetate 7081.2
    THF 13477.55
    2-butanone 10713.16
    n-pentanol 4354.83
    sec-butanol 6996.8
    n-hexane 2489.66
    ethylene glycol 582.18
    NMP 7743.37
    cyclohexane 3928.37
    DMSO 11212.36
    n-butyl acetate 9343.17
    n-octanol 1857.81
    chloroform 14327.77
    n-propyl acetate 6924.7
    acetic acid 6387.48
    dichloromethane 15282.35
    cyclohexanone 15671.42
    propylene glycol 1105.35
    isopropyl acetate 7595.02
    DMAc 6271.03
    2-ethoxyethanol 3937.37
    isopentanol 6671.86
    n-heptane 936.05
    ethyl formate 4830.64
    1,2-dichloroethane 12224.23
    n-hexanol 4350.33
    2-methoxyethanol 6714.29
    isobutyl acetate 3673.73
    tetrachloromethane 2615.46
    n-pentyl acetate 4658.07
    transcutol 12686.19
    n-heptanol 1631.79
    ethylbenzene 1915.25
    MIBK 5358.68
    2-propoxyethanol 5063.35
    tert-butanol 9673.47
    MTBE 10801.73
    2-butoxyethanol 2806.61
    propionic acid 4779.43
    o-xylene 1971.73
    formic acid 1082.78
    diethyl ether 12154.27
    m-xylene 2151.47
    p-xylene 2615.51
    chlorobenzene 5037.62
    dimethyl carbonate 1426.99
    n-octane 353.6
    formamide 2020.3
    cyclopentanone 11825.74
    2-pentanone 10816.13
    anisole 2971.94
    cyclopentyl methyl ether 8167.94
    gamma-butyrolactone 10425.35
    1-methoxy-2-propanol 5419.47
    pyridine 10320.35
    3-pentanone 6398.38
    furfural 6372.34
    n-dodecane 190.5
    diethylene glycol 2330.64
    diisopropyl ether 3159.96
    tert-amyl alcohol 7179.18
    acetylacetone 8636.63
    n-hexadecane 231.22
    acetophenone 2821.04
    methyl propionate 5948.01
    isopentyl acetate 7160.23
    trichloroethylene 17503.32
    n-nonanol 1553.16
    cyclohexanol 7753.57
    benzyl alcohol 2174.69
    2-ethylhexanol 2966.15
    isooctanol 1458.52
    dipropyl ether 4686.97
    1,2-dichlorobenzene 3903.5
    ethyl lactate 1452.73
    propylene carbonate 5399.95
    n-methylformamide 4848.32
    2-pentanol 5743.28
    n-pentane 1657.08
    1-propoxy-2-propanol 4593.74
    1-methoxy-2-propyl acetate 4776.7
    2-(2-methoxypropoxy) propanol 2062.78
    mesitylene 1355.46
    ε-caprolactone 10520.11
    p-cymene 1101.82
    epichlorohydrin 11256.1
    1,1,1-trichloroethane 10736.64
    2-aminoethanol 1832.77
    morpholine-4-carbaldehyde 6443.76
    sulfolane 9876.86
    2,2,4-trimethylpentane 531.33
    2-methyltetrahydrofuran 12553.84
    n-hexyl acetate 5540.71
    isooctane 437.77
    2-(2-butoxyethoxy)ethanol 3277.48
    sec-butyl acetate 4504.59
    tert-butyl acetate 6202.24
    decalin 1023.11
    glycerin 1161.31
    diglyme 6288.1
    acrylic acid 2972.48
    isopropyl myristate 1504.9
    n-butyric acid 9873.88
    acetyl acetate 5111.49
    di(2-ethylhexyl) phthalate 1087.86
    ethyl propionate 5252.59
    nitromethane 10826.43
    1,2-diethoxyethane 7231.22
    benzonitrile 4179.01
    trioctyl phosphate 840.1
    1-bromopropane 9347.42
    gamma-valerolactone 12140.11
    n-decanol 997.44
    triethyl phosphate 1306.08
    4-methyl-2-pentanol 2687.13
    propionitrile 7034.01
    vinylene carbonate 4376.46
    1,1,2-trichlorotrifluoroethane 5729.57
    DMS 2708.83
    cumene 1133.61
    2-octanol 1496.03
    2-hexanone 6361.62
    octyl acetate 1831.63
    limonene 2302.94
    1,2-dimethoxyethane 8392.86
    ethyl orthosilicate 1359.19
    tributyl phosphate 1270.75
    diacetone alcohol 4549.94
    N,N-dimethylaniline 1828.13
    acrylonitrile 6582.88
    aniline 3755.1
    1,3-propanediol 3428.2
    bromobenzene 5993.17
    dibromomethane 11267.34
    1,1,2,2-tetrachloroethane 13502.3
    2-methyl-cyclohexyl acetate 2671.46
    tetrabutyl urea 1555.25
    diisobutyl methanol 1593.82
    2-phenylethanol 2283.23
    styrene 2758.52
    dioctyl adipate 1978.04
    dimethyl sulfate 1980.25
    ethyl butyrate 5049.35
    methyl lactate 1611.15
    butyl lactate 2556.66
    diethyl carbonate 2404.43
    propanediol butyl ether 2322.69
    triethyl orthoformate 2584.78
    p-tert-butyltoluene 1023.77
    methyl 4-tert-butylbenzoate 2017.27
    morpholine 13491.99
    tert-butylamine 6551.4
    n-dodecanol 712.47
    dimethoxymethane 5378.25
    ethylene carbonate 4443.0
    cyrene 1483.38
    2-ethoxyethyl acetate 4404.07
    2-ethylhexyl acetate 5179.9
    1,2,4-trichlorobenzene 4107.04
    4-methylpyridine 9480.05
    dibutyl ether 4690.94
    2,6-dimethyl-4-heptanol 1593.82
    DEF 9618.69
    dimethyl isosorbide 3355.84
    tetrachloroethylene 8855.48
    eugenol 1809.94
    triacetin 3034.92
    span 80 2307.63
    1,4-butanediol 1216.69
    1,1-dichloroethane 13033.67
    2-methyl-1-pentanol 3774.74
    methyl formate 2933.62
    2-methyl-1-butanol 5637.72
    n-decane 402.95
    butyronitrile 9608.34
    3,7-dimethyl-1-octanol 1993.57
    1-chlorooctane 1817.81
    1-chlorotetradecane 529.35
    n-nonane 452.05
    undecane 259.38
    tert-butylcyclohexane 830.76
    cyclooctane 792.59
    cyclopentanol 6481.38
    tetrahydropyran 16556.52
    tert-amyl methyl ether 5965.66
    2,5,8-trioxanonane 3475.57
    1-hexene 6592.62
    2-isopropoxyethanol 3080.77
    2,2,2-trifluoroethanol 1365.89
    methyl butyrate 8230.5

    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
Lavender (France) 2a 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.03%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Olibanum, Frankincense (Somalia) 1 8016-36-2 Boswellia carterii Birdwood, fam. Burseraceae 0.1%
Mandrake fruit (Israel) Mandragora officinarum L., fam. Solanaceae 0.22%
Genet absolute 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.01%
Passion fruit (China) 1 Passiflora edulis Sims, fam. Passifloraceae 16.69%
Passion fruit (China) 2 Passiflora edulis Sims var. flavicarpa Dengener, fam. Passifloraceae 14.3%
Heracleum platytaenium (Turkey) Heracleum platytaenium Boiss. (syn.H. spathyphyllum C.Koch),fam. Apiaceae 0.25%
Psidium cattleianum fruit (R‚union Island) Psidium cattleianum Sabine, fam. Myrtaceae 0.2%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.01%
Spike lavender (Spain) 5 8016-78-2 Lavandula latifolia Medikus (L. spica D.C.), fam. Lamiaceae (Labiatae) 0.03%
Hyptis crenata (Brazil) Hyptis crenata Pohl ex Benth, fam. Lamiaceae (Labiatae) 0.05%
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) 0.2%
Osage orange fruit, 1a headspace Maclura pomifera (Raf.) Schneid, fam. Moraceae 30.0%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.04%
Lavender (France) 8 8000-28-0 Lavandula angustifolia Mill. (L. officinalis Chaix), fam. Lamiaceae 0.02%
Lavandin (Hvar) 8022-15-9 Lavandula x hybrida 0.23%
Cannabis (Hemp) oil Cannabis sativa L., fam. Cannabinaceae 0.13%