3-Octyl acetate

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  • Identifiers

    CAS number
    4864-61-3

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC(CC)OC(=O)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 1124.0
    • Carbowax: 1345.0

  • Odor profile

    Green 84.98%
    Floral 81.06%
    Fruity 79.27%
    Herbal 66.1%
    Waxy 61.62%
    Fresh 53.82%
    Sweet 52.1%
    Citrus 51.38%
    Rose 46.75%
    Woody 46.41%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    8.83 (weak base)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    191°C

    Flash point est.
    72.34 ˚C

    Solubility expt.

    • soluble in alcohol, propylene glycol, fixed oils; slightly soluble in water

  • Synonyms

    • 3-Octyl acetate
    • 3-Octanol, acetate
    • 4864-61-3
    • octan-3-yl acetate
    • 3-Octanol acetate
    • Oct-3-yl ethanoate
    • 1-Ethyl hexyl acetate
    • Amyl ethyl carbinyl acetate
    • 3-Octanol, 3-acetate
    • FEMA No. 3583
    • 3-Octyl acetate (natural)
    • 3-OCTANYL ACETATE
    • UNII-8M41FR2J6W
    • (+/-)-3-Octyl acetate
    • EINECS 225-471-1
    • Octan-3-ol acetate
    • 8M41FR2J6W
    • 3-ACETOXYOCTANE
    • 3-OCTYL ACETATE [FCC]
    • 3-OCTYL ACETATE [FHFI]
    • Acetic acid, 1-ethylhexyl ester
    • DTXSID30863463
    • (+/-)-3-ACETOXYOCTANE
    • 3-OCTYL ACETATE, (+/-)-
    • ethyl acetate=n-hexane
    • (+)-3-octyl acetate
    • 1-Ethylhexyl acetate #
    • SCHEMBL112743
    • FEMA 3583
    • DTXCID80812082
    • CHEBI:179545
    • 3-Octyl acetate, >=98%, FCC, FG
    • NS00045125
    • 3-Octyl acetate, natural (US), >=97%, FG
    • Q27270741
    • 225-471-1

  • Applications

    3-Octyl acetate (CAS 4864-61-3) is an ester with a delicate fruity-coconut odour that finds broad use in the flavor and fragrance industry, where it imparts sweet, fatty, slightly green notes to alcoholic beverages, soft drinks, confectionery, baked goods, chewing gum, tobacco items and oral-care products; in cosmetics and perfumery it enriches tropical, marine and fruity accords, rounds off citrus bouquets and masks harsh chemical notes in creams, shampoos and household cleaners; in agriculture it can serve as an attractant component in insect baits and pheromone studies; furthermore, because of its stability and high purity, it is employed as an analytical reference standard, a specialty solvent and an intermediate in pharmaceutical synthesis and advanced material chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8844.91
    methanol 9979.97
    isopropanol 8100.2
    water 0.74
    ethyl acetate 4803.3
    n-propanol 6901.62
    acetone 8289.32
    n-butanol 6103.76
    acetonitrile 5179.3
    DMF 6019.03
    toluene 2293.83
    isobutanol 5638.82
    1,4-dioxane 6262.47
    methyl acetate 3623.01
    THF 8316.29
    2-butanone 5253.79
    n-pentanol 3994.97
    sec-butanol 6553.12
    n-hexane 2520.59
    ethylene glycol 817.06
    NMP 4518.39
    cyclohexane 2280.19
    DMSO 5754.16
    n-butyl acetate 4383.31
    n-octanol 1686.65
    chloroform 9853.85
    n-propyl acetate 2826.08
    acetic acid 4163.56
    dichloromethane 7683.55
    cyclohexanone 7554.21
    propylene glycol 1550.06
    isopropyl acetate 3179.19
    DMAc 3799.04
    2-ethoxyethanol 2948.75
    isopentanol 5396.1
    n-heptane 705.98
    ethyl formate 2572.11
    1,2-dichloroethane 4960.12
    n-hexanol 4619.27
    2-methoxyethanol 4927.67
    isobutyl acetate 1775.9
    tetrachloromethane 1798.65
    n-pentyl acetate 2314.82
    transcutol 6722.7
    n-heptanol 1424.6
    ethylbenzene 1231.57
    MIBK 2678.41
    2-propoxyethanol 4337.78
    tert-butanol 8162.05
    MTBE 7247.52
    2-butoxyethanol 1934.19
    propionic acid 3610.29
    o-xylene 1242.64
    formic acid 931.01
    diethyl ether 6780.37
    m-xylene 1406.1
    p-xylene 1612.83
    chlorobenzene 2796.66
    dimethyl carbonate 743.01
    n-octane 256.02
    formamide 1165.0
    cyclopentanone 6060.54
    2-pentanone 4771.78
    anisole 1798.56
    cyclopentyl methyl ether 4890.94
    gamma-butyrolactone 5271.79
    1-methoxy-2-propanol 4059.43
    pyridine 5135.26
    3-pentanone 2858.21
    furfural 3485.85
    n-dodecane 162.15
    diethylene glycol 2045.14
    diisopropyl ether 1864.55
    tert-amyl alcohol 6442.92
    acetylacetone 3493.34
    n-hexadecane 189.35
    acetophenone 1460.15
    methyl propionate 2754.56
    isopentyl acetate 3627.36
    trichloroethylene 7232.37
    n-nonanol 1337.62
    cyclohexanol 5772.97
    benzyl alcohol 1632.34
    2-ethylhexanol 2427.33
    isooctanol 1170.74
    dipropyl ether 2750.77
    1,2-dichlorobenzene 2060.74
    ethyl lactate 836.78
    propylene carbonate 2760.97
    n-methylformamide 2933.1
    2-pentanol 4556.9
    n-pentane 1468.16
    1-propoxy-2-propanol 3305.85
    1-methoxy-2-propyl acetate 2404.83
    2-(2-methoxypropoxy) propanol 1464.95
    mesitylene 918.84
    ε-caprolactone 5365.23
    p-cymene 705.92
    epichlorohydrin 5580.6
    1,1,1-trichloroethane 5397.91
    2-aminoethanol 2151.92
    morpholine-4-carbaldehyde 3983.67
    sulfolane 5517.65
    2,2,4-trimethylpentane 493.05
    2-methyltetrahydrofuran 7743.26
    n-hexyl acetate 3174.9
    isooctane 366.64
    2-(2-butoxyethoxy)ethanol 2133.44
    sec-butyl acetate 1890.57
    tert-butyl acetate 3057.56
    decalin 714.3
    glycerin 1383.52
    diglyme 3548.97
    acrylic acid 2236.48
    isopropyl myristate 927.77
    n-butyric acid 5724.43
    acetyl acetate 2042.36
    di(2-ethylhexyl) phthalate 761.02
    ethyl propionate 2142.47
    nitromethane 4944.12
    1,2-diethoxyethane 3341.87
    benzonitrile 2558.77
    trioctyl phosphate 595.36
    1-bromopropane 4870.09
    gamma-valerolactone 6164.69
    n-decanol 893.27
    triethyl phosphate 660.67
    4-methyl-2-pentanol 2010.18
    propionitrile 4409.51
    vinylene carbonate 2360.3
    1,1,2-trichlorotrifluoroethane 3382.56
    DMS 1384.63
    cumene 782.71
    2-octanol 1217.31
    2-hexanone 3399.25
    octyl acetate 1176.07
    limonene 1418.72
    1,2-dimethoxyethane 5690.91
    ethyl orthosilicate 729.94
    tributyl phosphate 787.17
    diacetone alcohol 2695.53
    N,N-dimethylaniline 1217.77
    acrylonitrile 4041.78
    aniline 2638.89
    1,3-propanediol 2954.94
    bromobenzene 3138.95
    dibromomethane 6408.31
    1,1,2,2-tetrachloroethane 6743.39
    2-methyl-cyclohexyl acetate 1477.46
    tetrabutyl urea 971.91
    diisobutyl methanol 1080.5
    2-phenylethanol 1709.84
    styrene 1614.34
    dioctyl adipate 1192.7
    dimethyl sulfate 1138.55
    ethyl butyrate 2085.34
    methyl lactate 1022.73
    butyl lactate 1420.31
    diethyl carbonate 1031.87
    propanediol butyl ether 1882.53
    triethyl orthoformate 1262.85
    p-tert-butyltoluene 687.35
    methyl 4-tert-butylbenzoate 1237.52
    morpholine 8351.39
    tert-butylamine 5648.88
    n-dodecanol 642.03
    dimethoxymethane 2905.71
    ethylene carbonate 2324.55
    cyrene 1116.19
    2-ethoxyethyl acetate 2081.29
    2-ethylhexyl acetate 2611.74
    1,2,4-trichlorobenzene 2238.8
    4-methylpyridine 5561.69
    dibutyl ether 2638.88
    2,6-dimethyl-4-heptanol 1080.5
    DEF 4545.66
    dimethyl isosorbide 2182.11
    tetrachloroethylene 4477.46
    eugenol 1183.16
    triacetin 1666.77
    span 80 1659.37
    1,4-butanediol 1240.97
    1,1-dichloroethane 6736.76
    2-methyl-1-pentanol 3397.14
    methyl formate 1902.56
    2-methyl-1-butanol 5094.42
    n-decane 324.3
    butyronitrile 5506.59
    3,7-dimethyl-1-octanol 1675.7
    1-chlorooctane 1285.04
    1-chlorotetradecane 399.77
    n-nonane 377.01
    undecane 215.52
    tert-butylcyclohexane 666.51
    cyclooctane 537.28
    cyclopentanol 5372.33
    tetrahydropyran 9513.92
    tert-amyl methyl ether 4198.68
    2,5,8-trioxanonane 2131.0
    1-hexene 5575.71
    2-isopropoxyethanol 2273.48
    2,2,2-trifluoroethanol 852.24
    methyl butyrate 3385.52

    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
Mentha aquatica (Greece) Mentha aquatica (L.), fam. Lamiaceae (Labiatae) 0.01%
Mentha gentilis var. lanata Mentha gentilis (L.) var. lanata (Rydb.) Fujita et Fujita, fam. Lamiaceae 0.25%
Mentha longifolia ssp. longifolia (Greece) 90063-99-3 Mentha longifolia (L.) ssp. longifolia, fam. Lamiaceae (Labiatae) 3.0%
Mentha longifolia ssp. petiolata (Greece) 1 90063-99-3 Mentha longifolia (L.) ssp. petiolata (Chemotype I), fam. Lamiaceae 0.45%
Mentha longifolia ssp. petiolata (Greece) 2 90063-99-3 Mentha longifolia (L.) ssp. petiolata (Chemotype II), fam. Lamiaceae 0.01%
Mentha rotundifolia (Greece) 1 Mentha x rotundifolia (L.) Hudson (Chemotype I), fam. Lamiaceae (Labiatae) 0.4%
Mentha spicata (Greece) Chemotype I Mentha spicata L. (Chemotype I), fam. Lamiaceae (Labiatae) 0.25%
Mentha spicata (Greece) Chemotype II Mentha spicata L. (Chemotype II), fam. Lamiaceae (Labiatae) 0.01%
Mentha spicata (Greece) Chemotype IIIa Mentha spicata L. (Chemotype IIIa), fam. Lamiaceae (Labiatae) 0.2%
Mentha spicata (Greece) Chemotype IIIb Mentha spicata L. (Chemotype IIIb), fam. Lamiaceae (Labiatae) 0.25%
Mentha spicata (Greece) Chemotype IV Mentha spicata L. (Chemotype IV), fam Lamiaceae (Labiatae) 0.2%
Mentha suaveolens (Chemotype 2) Mentha suaveolens Ehrh. (Chemotype 2), fam. Lamiaceae (Labiatae) 0.46%
Mentha suaveolens (Greece) Mentha suaveolens Ehrh., fam Lamiacae (Labiatae) 0.5%
Mentha x dumetorum (Greece) Mentha x dumetorum, fam Lamiaceae (Labiatae) 0.1%
Mentha x spicata (Greece) Mentha x spicata L., fam. Lamiaceae (Labiatae) 0.44%
Mentha x villosa (Belgium) Mentha x villosa H. nm. alopecuroides (M. x alopecuroides; M. x velutina) 0.1%
Mentha x villosa (Greece) 1 Mentha x villosa Hudson, fam. Lamiaceae (Labiatae) 0.21%
Mentha x villosa (Greece) 2 Mentha x villosa Hudson, fam. Lamiaceae (Labiatae) 0.38%
Mentha x villoso-nervata (Greece) 1 Mentha x villoso-nervata Opiz (M.longifolia L. x M.spicata L.) (Chemot.I) 0.3%
Mentha x villoso-nervata (Greece) 2 Mentha x villoso-nervata Opiz (M.longifolia L. x M.spicata L.) (Chemot.II) 0.01%
Mentha rotundifolia (Greece) 2 Mentha rotundifolia (L.) Hudson (Chemotype II), fam. Lamiaceae (Labiatae) 0.33%
Pennyroyal 1 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.5%
Pennyroyal (Austria) 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.8%
Pennyroyal 2 8013-99-8 Mentha pulegium L. (C.R. variety), fam. Lamiaceae (Labiatae) 0.12%
Pennyroyal 3 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.2%
Spearmint, scotch (USA) 1 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.3%
Lepechinia urbanii Lepechinia urbanii (Briq.) Epling, fam. Lamiaceae (Labiatae) 0.2%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.18%
Peppermint (Greece) 3 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.48%
Cornmint (Mentha arvensis) (India) 3 Shivalik 68917-18-0 Mentha arvensis (L.) var. piperascens Malinv., fam. Lamiaceae (Labiatae) 0.04%
Spearmint, scotch (USA) 3 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.18%
Spearmint, scotch (USA) 2 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.19%
Lavandin (France) (Abrialis) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiseleur), Lamiaceae 0.01%
Satureja boliviana (Peru) 1 Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.05%
Peppermint (Mongolia) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.07%
Mentha citrata (Bergamot mint) 68917-15-7 Mentha citrata Ehrh., fam. Lamiaceae (Labiatae) 1.0%
Pennyroyal (USA) 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.05%
Pennyroyal (Germany) 1a 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.01%
Pennyroyal (Germany) 1b 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 3.1%
Pennyroyal (Germany) 1c 8013-99-8 Mentha pulegium L., fam. Lamiaceae (Labiatae) 0.01%
Satureja boliviana (Peru) 2 Satureja boliviana Briq. (Micromeria boliviana Benth.), fam. Lamiaceae 0.3%
Satureja brevicalix (Peru) Satureja brevicalix Epl., fam. Lamiaceae (Labiatae) 0.4%
Grapefruit (Italy) 4c 8016-20-4 Citrus paradisi MacFayden, fam. Rutaceae 0.07%
Olibanum, African (Oman) 8016-36-2 Boswellia frereana Birdwood, fam. Burseraceae 0.01%
Lemon (Italy-Sicily) 12b Lo Porto 84929-31-7 Citrus limon (L.) Burm. f., cultivar Lo Porto, fam. Rutaceae 0.01%
Aegopodium podagraria Aegodopodium podagraria L., fam. Apiaceae (Umbelliferae) 0.2%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 2.0%
Orange, sweet (Italy) 6e Washington navel 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Washington navel, fam. Rutaceae 0.01%
Spearmint (Mexico) 8008-79-5 Mentha spicata L., fam. Lamiaceae (Labiatae) 0.3%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.1%