Hexyl Octanoate

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  • Identifiers

    CAS number
    1117-55-1

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCCC(=O)OCCCCCC

    Retention indicies (RI)

    • Carbowax: 1805.5

  • Odor profile

    Fruity 89.73%
    Green 81.36%
    Oily 69.69%
    Winey 66.3%
    Fatty 59.86%
    Sweet 57.97%
    Waxy 56.61%
    Herbal 55.35%
    Cognac 54.72%
    Floral 50.96%

    Scent© AI

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    7.61 (neutral)

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Melting point expt.

    • -31 °C

    Flash point est.
    116.78 ˚C

    Solubility expt.

    • soluble in alcohol; insoluble in water

  • Synonyms

    • Hexyl octanoate
    • 1117-55-1
    • Hexyl caprylate
    • n-Hexyl caprylate
    • OCTANOIC ACID, HEXYL ESTER
    • Hexyl octylate
    • FEMA No. 2575
    • Hexyl octanoate (natural)
    • FEMA 2575
    • Caproyl caprylate
    • EINECS 214-247-9
    • UNII-GU3S7YK802
    • BRN 1769635
    • GU3S7YK802
    • DTXSID8047636
    • CHEBI:87490
    • AI3-33727
    • N-HEXYL-N-OCTANOATE
    • HEXYL OCTANOATE [FHFI]
    • DTXCID6027636
    • WE(6:0/8:0)
    • 3-02-00-00794 (Beilstein Handbook Reference)
    • 8-(5-Hexyl-furan-2-yl)-octanoate
    • OCTANOIC ACID HEXYL ESTER
    • Hexyl octylic acid
    • Hexyl caprylic acid
    • Hexyl octanoic acid
    • MFCD00048920
    • starbld0009580
    • Fema2575
    • Hexyl octanoate, >=97%
    • SCHEMBL310160
    • CHEMBL3182596
    • Tox21_302578
    • LMFA07010448
    • AKOS015839915
    • NCGC00256630-01
    • AS-56679
    • CAS-1117-55-1
    • CS-0451191
    • NS00012617
    • D95774
    • Q27159666
    • 214-247-9

  • Applications

    Hexyl octanoate (CAS 1117-55-1) is a sweet fruity ester naturally occurring in many fruits and widely employed by the flavour industry to impart peach, banana, pear and apple notes to beverages, candies, baked goods, yogurts and sauces, while perfumers use it in fine fragrances, air fresheners, deodorants and hair- and skincare cosmetics for its soft long-lasting scent; it also acts as a fragrance carrier solvent in scented candles, reed diffusers and premium cleaning formulations, is FEMA/GRAS approved and therefore popular in food product development, serves as an analytical reference standard for natural aroma testing, and functions as an intermediate in the synthesis of other long-chain esters.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9601.75
    methanol 9566.07
    isopropanol 10100.49
    water 0.09
    ethyl acetate 16405.37
    n-propanol 8518.68
    acetone 26037.5
    n-butanol 8184.79
    acetonitrile 11098.52
    DMF 14527.17
    toluene 4978.0
    isobutanol 7574.73
    1,4-dioxane 11245.29
    methyl acetate 9451.65
    THF 16766.6
    2-butanone 15546.08
    n-pentanol 4858.47
    sec-butanol 8344.19
    n-hexane 3674.26
    ethylene glycol 425.97
    NMP 10777.18
    cyclohexane 5377.64
    DMSO 15873.81
    n-butyl acetate 12259.41
    n-octanol 2220.89
    chloroform 16659.88
    n-propyl acetate 10779.99
    acetic acid 5735.78
    dichloromethane 18875.83
    cyclohexanone 23053.65
    propylene glycol 1034.46
    isopropyl acetate 10957.68
    DMAc 9022.61
    2-ethoxyethanol 4829.04
    isopentanol 7910.08
    n-heptane 1311.17
    ethyl formate 5997.07
    1,2-dichloroethane 16517.17
    n-hexanol 4613.21
    2-methoxyethanol 8037.7
    isobutyl acetate 5477.52
    tetrachloromethane 3544.64
    n-pentyl acetate 7138.91
    transcutol 15888.64
    n-heptanol 2026.6
    ethylbenzene 2674.44
    MIBK 8023.59
    2-propoxyethanol 5711.91
    tert-butanol 11389.66
    MTBE 15547.98
    2-butoxyethanol 3625.8
    propionic acid 5410.97
    o-xylene 2818.31
    formic acid 862.86
    diethyl ether 16116.52
    m-xylene 3019.0
    p-xylene 3757.42
    chlorobenzene 6537.75
    dimethyl carbonate 1983.04
    n-octane 468.95
    formamide 1973.47
    cyclopentanone 17665.33
    2-pentanone 16543.19
    anisole 4013.44
    cyclopentyl methyl ether 11904.69
    gamma-butyrolactone 14284.72
    1-methoxy-2-propanol 7005.76
    pyridine 12854.11
    3-pentanone 9496.43
    furfural 8484.06
    n-dodecane 222.93
    diethylene glycol 2321.86
    diisopropyl ether 4624.19
    tert-amyl alcohol 9318.64
    acetylacetone 12200.06
    n-hexadecane 278.13
    acetophenone 3900.48
    methyl propionate 8450.2
    isopentyl acetate 9821.23
    trichloroethylene 22623.27
    n-nonanol 1859.14
    cyclohexanol 10141.33
    benzyl alcohol 2625.56
    2-ethylhexanol 3590.92
    isooctanol 1925.34
    dipropyl ether 6644.62
    1,2-dichlorobenzene 5485.96
    ethyl lactate 2009.66
    propylene carbonate 7101.38
    n-methylformamide 6374.28
    2-pentanol 7002.34
    n-pentane 2182.67
    1-propoxy-2-propanol 5808.93
    1-methoxy-2-propyl acetate 6644.7
    2-(2-methoxypropoxy) propanol 2510.32
    mesitylene 2025.97
    ε-caprolactone 14702.23
    p-cymene 1469.15
    epichlorohydrin 14727.62
    1,1,1-trichloroethane 15494.78
    2-aminoethanol 1707.26
    morpholine-4-carbaldehyde 8383.83
    sulfolane 14346.27
    2,2,4-trimethylpentane 746.75
    2-methyltetrahydrofuran 17970.99
    n-hexyl acetate 7868.46
    isooctane 594.11
    2-(2-butoxyethoxy)ethanol 3934.1
    sec-butyl acetate 7100.07
    tert-butyl acetate 9666.89
    decalin 1452.75
    glycerin 1123.62
    diglyme 8307.81
    acrylic acid 3121.6
    isopropyl myristate 2027.83
    n-butyric acid 11914.94
    acetyl acetate 6481.64
    di(2-ethylhexyl) phthalate 1314.06
    ethyl propionate 8513.36
    nitromethane 12768.23
    1,2-diethoxyethane 9797.94
    benzonitrile 5268.24
    trioctyl phosphate 1082.99
    1-bromopropane 12655.14
    gamma-valerolactone 17143.64
    n-decanol 1166.16
    triethyl phosphate 1818.36
    4-methyl-2-pentanol 3371.2
    propionitrile 8570.4
    vinylene carbonate 5675.79
    1,1,2-trichlorotrifluoroethane 7405.94
    DMS 3787.28
    cumene 1603.53
    2-octanol 1976.89
    2-hexanone 9745.76
    octyl acetate 2442.67
    limonene 3116.45
    1,2-dimethoxyethane 11164.42
    ethyl orthosilicate 1899.33
    tributyl phosphate 1655.74
    diacetone alcohol 6868.24
    N,N-dimethylaniline 2547.98
    acrylonitrile 7840.6
    aniline 4931.67
    1,3-propanediol 3650.46
    bromobenzene 8068.52
    dibromomethane 14249.37
    1,1,2,2-tetrachloroethane 18816.54
    2-methyl-cyclohexyl acetate 3660.14
    tetrabutyl urea 2154.78
    diisobutyl methanol 2061.7
    2-phenylethanol 2675.85
    styrene 3788.07
    dioctyl adipate 2671.99
    dimethyl sulfate 2970.99
    ethyl butyrate 7373.06
    methyl lactate 2133.95
    butyl lactate 3568.59
    diethyl carbonate 3319.87
    propanediol butyl ether 2903.61
    triethyl orthoformate 3786.81
    p-tert-butyltoluene 1380.19
    methyl 4-tert-butylbenzoate 2800.49
    morpholine 16498.59
    tert-butylamine 7830.63
    n-dodecanol 831.02
    dimethoxymethane 7194.27
    ethylene carbonate 5849.93
    cyrene 1873.52
    2-ethoxyethyl acetate 6354.91
    2-ethylhexyl acetate 7373.78
    1,2,4-trichlorobenzene 5688.59
    4-methylpyridine 13076.71
    dibutyl ether 7098.55
    2,6-dimethyl-4-heptanol 2061.7
    DEF 15296.82
    dimethyl isosorbide 4395.22
    tetrachloroethylene 11845.53
    eugenol 2297.62
    triacetin 4289.2
    span 80 2698.65
    1,4-butanediol 1231.17
    1,1-dichloroethane 17416.54
    2-methyl-1-pentanol 4471.38
    methyl formate 3629.66
    2-methyl-1-butanol 6988.44
    n-decane 526.61
    butyronitrile 11091.38
    3,7-dimethyl-1-octanol 2480.37
    1-chlorooctane 2506.32
    1-chlorotetradecane 678.8
    n-nonane 601.35
    undecane 312.12
    tert-butylcyclohexane 1147.35
    cyclooctane 1177.21
    cyclopentanol 8731.54
    tetrahydropyran 22694.66
    tert-amyl methyl ether 8930.14
    2,5,8-trioxanonane 4221.01
    1-hexene 8975.46
    2-isopropoxyethanol 3980.51
    2,2,2-trifluoroethanol 1447.84
    methyl butyrate 12403.79

    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
Olibanum, Frankincense (Somalia) 1 8016-36-2 Boswellia carterii Birdwood, fam. Burseraceae 0.2%
Rocket leaf 2 headspace Eruca sativa L., fam. Brassicaceae 0.8%