Octyl hexanoate

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  • Identifiers

    CAS number
    4887-30-3

    Molecular formula
    C14H28O2

    SMILES
    CCCCCCCCOC(=O)CCCCC

    Retention indicies (RI)

    • Carbowax: 1821.0

  • Odor profile

    Fruity 89.58%
    Green 77.72%
    Oily 69.68%
    Winey 66.04%
    Fatty 59.52%
    Sweet 57.57%
    Waxy 55.86%
    Cognac 55.48%
    Herbal 54.12%
    Floral 50.18%

    Scent© AI

  • Properties

    XLogP3-AA
    5.3

    Molecular weight
    228.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    279°C

    Flash point est.
    117.43 ˚C

  • Synonyms

    • Octyl hexanoate
    • 4887-30-3
    • n-OCTYL CAPROATE
    • OCTYL CAPROATE
    • Hexanoic acid, octyl ester
    • EINECS 225-499-4
    • 1-OCTYL HEXANOATE
    • NSC-53816
    • AI3-06038
    • 19B54293W4
    • WE(8:0/6:0)
    • DTXSID40197620
    • NSC 53816
    • n-octyl hexanoate
    • Octyl hexanoate #
    • UNII-19B54293W4
    • hexanoic acid octyl ester
    • Hexanoic acid, octylester
    • SCHEMBL333399
    • DTXCID00120111
    • CHEBI:179787
    • NSC53816
    • LMFA07010439
    • DS-002627
    • NS00022226
    • Q27252089
    • 225-499-4

  • Applications

    Octyl hexanoate (CAS 4887-30-3) is a fruity-scented ester used as a flavoring agent in foods and beverages (apple, pear, pineapple/banana notes), a fragrance ingredient and odor modifier, and a fragrance carrier/diluent in cosmetics; it also functions as an emollient and spreading agent in personal-care products due to its low volatility and good slip, serves as a lightly polar ester solvent to solubilize less-polar fragrance ingredients and actives, improves flow and gloss in inks/coatings and aids dispersion in printing inks, provides light lubricity in certain metalworking or specialty lubricant formulations, and is employed as an analytical reference/internal standard for GC and as a model substrate for hydrolysis–esterification kinetics in laboratory studies.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10634.05
    methanol 10536.09
    isopropanol 10684.8
    water 0.11
    ethyl acetate 14719.64
    n-propanol 9285.45
    acetone 22645.99
    n-butanol 8593.67
    acetonitrile 10095.19
    DMF 11613.62
    toluene 4429.34
    isobutanol 7710.42
    1,4-dioxane 10912.86
    methyl acetate 8451.52
    THF 15889.81
    2-butanone 13507.7
    n-pentanol 5063.45
    sec-butanol 8546.31
    n-hexane 3323.95
    ethylene glycol 413.35
    NMP 8480.42
    cyclohexane 5505.23
    DMSO 12893.55
    n-butyl acetate 11349.89
    n-octanol 2160.41
    chloroform 15806.78
    n-propyl acetate 9836.97
    acetic acid 5543.08
    dichloromethane 17323.58
    cyclohexanone 20309.74
    propylene glycol 986.05
    isopropyl acetate 9726.48
    DMAc 7337.47
    2-ethoxyethanol 4615.97
    isopentanol 7954.53
    n-heptane 1266.12
    ethyl formate 5669.04
    1,2-dichloroethane 14423.33
    n-hexanol 4580.91
    2-methoxyethanol 7667.63
    isobutyl acetate 4998.19
    tetrachloromethane 3162.87
    n-pentyl acetate 6454.36
    transcutol 13764.3
    n-heptanol 1988.75
    ethylbenzene 2386.43
    MIBK 6942.93
    2-propoxyethanol 5397.32
    tert-butanol 11075.26
    MTBE 13899.5
    2-butoxyethanol 3457.56
    propionic acid 5094.69
    o-xylene 2398.69
    formic acid 798.73
    diethyl ether 15460.94
    m-xylene 2539.06
    p-xylene 3294.9
    chlorobenzene 5758.86
    dimethyl carbonate 1550.75
    n-octane 451.59
    formamide 1745.2
    cyclopentanone 15045.26
    2-pentanone 14222.68
    anisole 3549.51
    cyclopentyl methyl ether 10464.9
    gamma-butyrolactone 12081.24
    1-methoxy-2-propanol 6322.09
    pyridine 12495.32
    3-pentanone 7993.08
    furfural 7309.03
    n-dodecane 207.89
    diethylene glycol 2124.22
    diisopropyl ether 4092.71
    tert-amyl alcohol 8553.9
    acetylacetone 10207.82
    n-hexadecane 259.3
    acetophenone 3498.32
    methyl propionate 7106.5
    isopentyl acetate 8856.09
    trichloroethylene 19360.48
    n-nonanol 1782.39
    cyclohexanol 9712.15
    benzyl alcohol 2484.74
    2-ethylhexanol 3435.31
    isooctanol 1803.78
    dipropyl ether 6331.83
    1,2-dichlorobenzene 4582.37
    ethyl lactate 1817.56
    propylene carbonate 6314.85
    n-methylformamide 5458.26
    2-pentanol 6906.38
    n-pentane 2098.46
    1-propoxy-2-propanol 5463.28
    1-methoxy-2-propyl acetate 5765.81
    2-(2-methoxypropoxy) propanol 2207.67
    mesitylene 1656.3
    ε-caprolactone 13347.97
    p-cymene 1323.47
    epichlorohydrin 12943.23
    1,1,1-trichloroethane 13016.7
    2-aminoethanol 1674.78
    morpholine-4-carbaldehyde 7273.08
    sulfolane 11245.0
    2,2,4-trimethylpentane 639.84
    2-methyltetrahydrofuran 16535.79
    n-hexyl acetate 6960.39
    isooctane 517.69
    2-(2-butoxyethoxy)ethanol 3535.92
    sec-butyl acetate 6406.1
    tert-butyl acetate 8130.62
    decalin 1270.27
    glycerin 1003.62
    diglyme 7503.57
    acrylic acid 2821.41
    isopropyl myristate 1788.59
    n-butyric acid 11380.75
    acetyl acetate 5715.05
    di(2-ethylhexyl) phthalate 1170.58
    ethyl propionate 7347.85
    nitromethane 11112.96
    1,2-diethoxyethane 8836.21
    benzonitrile 4840.28
    trioctyl phosphate 954.97
    1-bromopropane 11637.25
    gamma-valerolactone 15104.52
    n-decanol 1106.16
    triethyl phosphate 1604.74
    4-methyl-2-pentanol 3198.07
    propionitrile 8095.18
    vinylene carbonate 4967.57
    1,1,2-trichlorotrifluoroethane 6244.28
    DMS 3095.13
    cumene 1408.79
    2-octanol 1850.41
    2-hexanone 8660.67
    octyl acetate 2167.38
    limonene 2823.84
    1,2-dimethoxyethane 10639.14
    ethyl orthosilicate 1691.65
    tributyl phosphate 1430.23
    diacetone alcohol 5749.8
    N,N-dimethylaniline 2192.73
    acrylonitrile 7122.92
    aniline 4386.8
    1,3-propanediol 3584.79
    bromobenzene 6889.35
    dibromomethane 13144.01
    1,1,2,2-tetrachloroethane 15555.47
    2-methyl-cyclohexyl acetate 3279.44
    tetrabutyl urea 1830.89
    diisobutyl methanol 1937.02
    2-phenylethanol 2473.34
    styrene 3365.36
    dioctyl adipate 2342.94
    dimethyl sulfate 2180.4
    ethyl butyrate 6848.45
    methyl lactate 1782.45
    butyl lactate 3153.85
    diethyl carbonate 3015.66
    propanediol butyl ether 2578.83
    triethyl orthoformate 3431.41
    p-tert-butyltoluene 1218.2
    methyl 4-tert-butylbenzoate 2406.41
    morpholine 16089.23
    tert-butylamine 7522.63
    n-dodecanol 776.78
    dimethoxymethane 6483.61
    ethylene carbonate 5400.39
    cyrene 1641.14
    2-ethoxyethyl acetate 5607.04
    2-ethylhexyl acetate 6554.33
    1,2,4-trichlorobenzene 4771.82
    4-methylpyridine 11483.31
    dibutyl ether 6343.34
    2,6-dimethyl-4-heptanol 1937.02
    DEF 12318.78
    dimethyl isosorbide 3707.59
    tetrachloroethylene 10195.56
    eugenol 2012.08
    triacetin 3684.23
    span 80 2422.59
    1,4-butanediol 1206.08
    1,1-dichloroethane 15324.5
    2-methyl-1-pentanol 4378.53
    methyl formate 3053.4
    2-methyl-1-butanol 6786.88
    n-decane 504.22
    butyronitrile 10714.75
    3,7-dimethyl-1-octanol 2278.06
    1-chlorooctane 2262.2
    1-chlorotetradecane 601.46
    n-nonane 566.67
    undecane 298.29
    tert-butylcyclohexane 983.48
    cyclooctane 1093.61
    cyclopentanol 8252.42
    tetrahydropyran 22095.49
    tert-amyl methyl ether 7519.55
    2,5,8-trioxanonane 3783.58
    1-hexene 8421.32
    2-isopropoxyethanol 3723.12
    2,2,2-trifluoroethanol 1264.64
    methyl butyrate 11104.42

    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
Orange, sweet (Japan) (oxygenated compounds) 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Fukuhara, fam. Rutaceae 1.4%
Parsnip (Germany) 2d green fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 1.22%
Parsnip (USA) fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 1.2%
Parsnip (Germany) 3a wild fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 2.15%
Parsnip (Germany) 3b cultivated fruit 90082-39-6 Pastinaca sativa L., fam. Apiaceae (Umbelliferae) 2.0%
Parsnip (Germany) 3c botanic garden fruit 90082-39-6 Pastinava sativa L., fam. Apiaceae (Umbelliferae) 8.9%
Zosima absinthifolia fruit Zosima absinthifolia (Vent.) Link, fam. Apiaceae (Umbelliferae) 31.9%
Tordylium apulum fruit (Turkey) Tordylium apulum L., fam. Apiaceae (Umbelliferae) 44.0%
Tordylium pustulosum fruit (Turkey) Tordylium pustulosum Boiss., fam. Apiaceae (Umbelliferae) 73.2%