3-Octyl butyrate

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  • Identifiers

    CAS number
    20286-45-7

    Molecular formula
    C12H24O2

    SMILES
    CCCCCC(CC)OC(=O)CCC

  • Odor profile

    Fragrance
    Fruity 92.16%
    Green 78.09%
    Herbal 60.06%
    Apple 55.37%
    Floral 53.18%
    Oily 52.72%
    Waxy 51.46%
    Winey 51.32%
    Tropical 43.7%
    Sweet 43.13%

     

    Flavor
    Fruity 81.56%
    Green 62.77%
    Pineapple 45.6%
    Tropical 43.87%
    Herbal 43.55%
    Sweet 43.24%
    Apple 41.48%
    Waxy 34.85%
    Berry 34.06%
    Oily 33.75%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.2

    pKa est.
    8.27 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 210.00 °C. @ 760.00 mm Hg

    Flash point

    • 91.96 ˚C est.

    Solubility expt.

    • Practically insoluble or insoluble in water; soluble in fats and oils
    • Soluble (in ethanol)

  • Synonyms

    • 3-octyl butyrate
    • octan-3-yl butanoate
    • 20286-45-7
    • 1-Ethylhexyl butyrate
    • Butanoic acid, 1-ethylhexyl ester
    • 1-ethylhexyl butanoate
    • UNII-484AMY2W8G
    • 484AMY2W8G
    • Butyric acid, 1-ethylhexyl ester
    • EINECS 243-687-4
    • 3-OCTANOL, BUTYRATE
    • FEMA NO. 4402
    • 3-OCTYL BUTYRATE [FHFI]
    • DTXSID50864932
    • (+/-)-3-OCTYL BUTYRATE
    • 3-OCTYL BUTYRATE, (+/-)-
    • ethylhexyl butyrate
    • 2-Heptanol butanoate
    • SCHEMBL3507158
    • DTXCID60813395
    • USSKZVIXWTWCGK-UHFFFAOYSA-N
    • LMFA07010715
    • DB-250415
    • NS00051241
    • Q27259106
    • 243-687-4

  • Applications

    3-Octyl butyrate is used as a fragrance ingredient and odorant in perfumery, cosmetics, and personal care products, contributing fruity notes to formulations; it may also be evaluated as a flavor/aroma component in food-flavor applications. It can serve as a fragrance additive in household cleaning products to impart a pleasant scent. In coatings and inks, it may function as a solvent or processing aid, aiding resin dissolution and fragrance release in the finished product. In industrial manufacturing, it is commonly used as an intermediate in chemical syntheses and as a solvent or formulation aid in various processes, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 29841.44
    methanol 28458.74
    isopropanol 29320.09
    water 0.94
    ethyl acetate 22676.71
    n-propanol 24471.26
    acetone 38401.07
    n-butanol 22523.85
    acetonitrile 24255.78
    DMF 20786.58
    toluene 8658.49
    isobutanol 20938.87
    1,4-dioxane 21349.43
    methyl acetate 13855.79
    THF 26521.43
    2-butanone 22029.73
    n-pentanol 14684.81
    sec-butanol 24580.31
    n-hexane 9688.41
    ethylene glycol 1504.73
    NMP 13372.91
    cyclohexane 12089.84
    DMSO 17797.83
    n-butyl acetate 22184.89
    n-octanol 6570.53
    chloroform 37012.91
    n-propyl acetate 14500.25
    acetic acid 14325.88
    dichloromethane 33598.61
    cyclohexanone 32889.77
    propylene glycol 3108.53
    isopropyl acetate 15053.14
    DMAc 11351.48
    2-ethoxyethanol 9199.06
    isopentanol 20494.58
    n-heptane 3286.54
    ethyl formate 12157.6
    1,2-dichloroethane 22496.54
    n-hexanol 16250.39
    2-methoxyethanol 14487.37
    isobutyl acetate 8018.86
    tetrachloromethane 6877.36
    n-pentyl acetate 11235.71
    transcutol 19817.11
    n-heptanol 5634.4
    ethylbenzene 5010.65
    MIBK 11117.36
    2-propoxyethanol 12969.0
    tert-butanol 26095.92
    MTBE 27391.42
    2-butoxyethanol 6509.53
    propionic acid 11196.77
    o-xylene 4276.98
    formic acid 2494.76
    diethyl ether 28465.64
    m-xylene 4508.8
    p-xylene 6954.22
    chlorobenzene 12234.4
    dimethyl carbonate 2825.78
    n-octane 1277.49
    formamide 3779.16
    cyclopentanone 22151.84
    2-pentanone 21830.81
    anisole 6921.29
    cyclopentyl methyl ether 16040.21
    gamma-butyrolactone 18479.11
    1-methoxy-2-propanol 11345.3
    pyridine 24003.2
    3-pentanone 11798.85
    furfural 12451.87
    n-dodecane 658.37
    diethylene glycol 4746.69
    diisopropyl ether 7751.72
    tert-amyl alcohol 21625.78
    acetylacetone 14601.2
    n-hexadecane 800.55
    acetophenone 5989.48
    methyl propionate 10914.19
    isopentyl acetate 16986.27
    trichloroethylene 33310.34
    n-nonanol 5191.76
    cyclohexanol 22400.98
    benzyl alcohol 5467.91
    2-ethylhexanol 9047.98
    isooctanol 4547.39
    dipropyl ether 12122.6
    1,2-dichlorobenzene 8490.43
    ethyl lactate 2833.24
    propylene carbonate 10429.04
    n-methylformamide 11016.64
    2-pentanol 18064.69
    n-pentane 6167.89
    1-propoxy-2-propanol 10877.73
    1-methoxy-2-propyl acetate 8494.67
    2-(2-methoxypropoxy) propanol 3852.08
    mesitylene 2996.1
    ε-caprolactone 22187.05
    p-cymene 2747.29
    epichlorohydrin 20897.48
    1,1,1-trichloroethane 22482.93
    2-aminoethanol 4947.63
    morpholine-4-carbaldehyde 11456.62
    sulfolane 15540.73
    2,2,4-trimethylpentane 1694.65
    2-methyltetrahydrofuran 26716.49
    n-hexyl acetate 13271.81
    isooctane 1378.61
    2-(2-butoxyethoxy)ethanol 6107.83
    sec-butyl acetate 9101.35
    tert-butyl acetate 11675.5
    decalin 2756.59
    glycerin 2599.5
    diglyme 11570.81
    acrylic acid 6746.9
    isopropyl myristate 3637.95
    n-butyric acid 24492.65
    acetyl acetate 8849.54
    di(2-ethylhexyl) phthalate 2238.68
    ethyl propionate 10064.32
    nitromethane 19747.21
    1,2-diethoxyethane 13578.54
    benzonitrile 11450.43
    trioctyl phosphate 1936.05
    1-bromopropane 21351.1
    gamma-valerolactone 22370.73
    n-decanol 3260.15
    triethyl phosphate 2350.24
    4-methyl-2-pentanol 7398.4
    propionitrile 19027.99
    vinylene carbonate 9360.6
    1,1,2-trichlorotrifluoroethane 11205.09
    DMS 4746.31
    cumene 2939.81
    2-octanol 5136.5
    2-hexanone 15396.3
    octyl acetate 4584.3
    limonene 5572.46
    1,2-dimethoxyethane 20724.93
    ethyl orthosilicate 2548.43
    tributyl phosphate 2680.32
    diacetone alcohol 8377.28
    N,N-dimethylaniline 4213.78
    acrylonitrile 16152.42
    aniline 9317.22
    1,3-propanediol 8489.22
    bromobenzene 14001.54
    dibromomethane 26904.85
    1,1,2,2-tetrachloroethane 27175.15
    2-methyl-cyclohexyl acetate 5245.08
    tetrabutyl urea 3330.64
    diisobutyl methanol 4106.29
    2-phenylethanol 5639.88
    styrene 7105.97
    dioctyl adipate 4046.29
    dimethyl sulfate 3359.4
    ethyl butyrate 10348.39
    methyl lactate 2992.16
    butyl lactate 5502.16
    diethyl carbonate 4691.68
    propanediol butyl ether 5444.09
    triethyl orthoformate 5146.88
    p-tert-butyltoluene 2529.78
    methyl 4-tert-butylbenzoate 3957.18
    morpholine 28945.06
    tert-butylamine 19840.24
    n-dodecanol 2276.37
    dimethoxymethane 10873.9
    ethylene carbonate 10077.26
    cyrene 2685.54
    2-ethoxyethyl acetate 8259.66
    2-ethylhexyl acetate 12267.15
    1,2,4-trichlorobenzene 8368.8
    4-methylpyridine 24357.28
    dibutyl ether 12233.65
    2,6-dimethyl-4-heptanol 4106.29
    DEF 19215.55
    dimethyl isosorbide 5647.17
    tetrachloroethylene 18376.48
    eugenol 3575.92
    triacetin 5306.39
    span 80 4567.5
    1,4-butanediol 3548.2
    1,1-dichloroethane 28804.15
    2-methyl-1-pentanol 12635.07
    methyl formate 6718.89
    2-methyl-1-butanol 18799.1
    n-decane 1512.09
    butyronitrile 27387.75
    3,7-dimethyl-1-octanol 6032.77
    1-chlorooctane 5520.31
    1-chlorotetradecane 1549.15
    n-nonane 1775.74
    undecane 922.75
    tert-butylcyclohexane 2367.25
    cyclooctane 2513.59
    cyclopentanol 18101.39
    tetrahydropyran 39297.42
    tert-amyl methyl ether 14680.38
    2,5,8-trioxanonane 6065.89
    1-hexene 22717.52
    2-isopropoxyethanol 6941.86
    2,2,2-trifluoroethanol 2683.12
    methyl butyrate 17083.29

    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