Isobutyl octanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    5461-06-3

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCC(=O)OCC(C)C

  • Odor profile

    Fragrance
    Fruity 91.46%
    Winey 72.68%
    Oily 71.16%
    Green 67.76%
    Fatty 59.59%
    Cognac 57.49%
    Apple 49.39%
    Waxy 49.34%
    Sweet 49.28%
    Herbal 48.09%

     

    Flavor
    Fruity 80.21%
    Green 73.52%
    Sweet 53.7%
    Apple 49.41%
    Waxy 48.73%
    Tropical 46.37%
    Herbal 42.95%
    Pineapple 42.83%
    Oily 38.45%
    Pear 37.96%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.29 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 96.34 ˚C est.

  • Synonyms

    • Isobutyl octanoate
    • Isobutyl caprylate
    • 5461-06-3
    • 2-methylpropyl octanoate
    • Isobutyl n-Octanoate
    • n-Caprylic acid isobutyl ester
    • Octanoic acid, isobutyl ester
    • iso-Butyl caprylate
    • Octanoic acid, 2-methylpropyl ester
    • 6GT8657GUF
    • iso-Butyl n-octanoate
    • NSC-23943
    • Isobutyl caprylate (natural)
    • UNII-6GT8657GUF
    • DTXSID3063916
    • N-CAPRYLICACIDISOBUTYLESTER
    • EINECS 226-744-8
    • NSC 23943
    • AI3-31003
    • MFCD00059444
    • Isobutyl caprylic acid
    • Isobutyl octanoic acid
    • 2-Methylpropyl octanoic acid
    • SCHEMBL332921
    • n-Octanoic Acid Isobutyl Ester
    • DTXCID6041761
    • CHEBI:179748
    • NSC23943
    • HY-W127511
    • CS-0185739
    • NS00043477
    • O0032
    • Q63392305
    • 226-744-8

  • Applications

    Isobutyl octanoate (CAS 5461-06-3) is primarily used as a fragrance ingredient in the perfumery and cosmetics industry, contributing a fruity odor and acting as an odorant/fragrance component. It is also evaluated for use as a flavor/aroma additive in certain food processing applications at appropriate concentrations. In consumer care and household products, the ester appears as a fragrance ingredient in items such as shampoos, shower gels, cleaners, and fabric softeners. In industrial contexts, Isobutyl octanoate may be employed as a lightweight solvent or processing aide and as an aroma additive in coatings and inks, and can function as a plasticizer or processing aid in select polymer systems. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6706.98
    methanol 6075.41
    isopropanol 6309.23
    water 0.16
    ethyl acetate 6594.86
    n-propanol 5004.97
    acetone 8499.71
    n-butanol 5068.52
    acetonitrile 5011.44
    DMF 4774.68
    toluene 2156.66
    isobutanol 4407.76
    1,4-dioxane 5142.7
    methyl acetate 4070.85
    THF 7396.24
    2-butanone 6099.66
    n-pentanol 3619.44
    sec-butanol 5374.32
    n-hexane 1852.82
    ethylene glycol 346.42
    NMP 2985.26
    cyclohexane 1851.48
    DMSO 4539.75
    n-butyl acetate 6636.8
    n-octanol 1801.92
    chloroform 8907.03
    n-propyl acetate 4515.08
    acetic acid 3121.29
    dichloromethane 7853.09
    cyclohexanone 7849.85
    propylene glycol 856.91
    isopropyl acetate 4690.57
    DMAc 3258.47
    2-ethoxyethanol 2938.53
    isopentanol 5096.09
    n-heptane 688.15
    ethyl formate 3112.63
    1,2-dichloroethane 5596.39
    n-hexanol 4280.36
    2-methoxyethanol 4077.14
    isobutyl acetate 2763.36
    tetrachloromethane 1600.81
    n-pentyl acetate 3212.94
    transcutol 8554.36
    n-heptanol 1624.57
    ethylbenzene 1455.91
    MIBK 3449.88
    2-propoxyethanol 4291.02
    tert-butanol 6834.83
    MTBE 7601.23
    2-butoxyethanol 2378.06
    propionic acid 2648.48
    o-xylene 1357.9
    formic acid 542.63
    diethyl ether 6186.45
    m-xylene 1492.56
    p-xylene 2019.4
    chlorobenzene 2923.17
    dimethyl carbonate 730.34
    n-octane 297.78
    formamide 808.46
    cyclopentanone 5632.77
    2-pentanone 5875.9
    anisole 2172.07
    cyclopentyl methyl ether 4285.71
    gamma-butyrolactone 4637.58
    1-methoxy-2-propanol 3621.55
    pyridine 5015.5
    3-pentanone 3024.88
    furfural 3738.82
    n-dodecane 170.52
    diethylene glycol 1739.7
    diisopropyl ether 2072.68
    tert-amyl alcohol 5869.36
    acetylacetone 4419.77
    n-hexadecane 203.4
    acetophenone 2007.75
    methyl propionate 2987.45
    isopentyl acetate 5734.67
    trichloroethylene 8953.79
    n-nonanol 1409.67
    cyclohexanol 4552.67
    benzyl alcohol 1737.1
    2-ethylhexanol 2754.85
    isooctanol 1491.62
    dipropyl ether 3212.79
    1,2-dichlorobenzene 2469.25
    ethyl lactate 1039.1
    propylene carbonate 3091.48
    n-methylformamide 2179.81
    2-pentanol 4493.11
    n-pentane 1025.51
    1-propoxy-2-propanol 3903.04
    1-methoxy-2-propyl acetate 3334.07
    2-(2-methoxypropoxy) propanol 1797.78
    mesitylene 983.92
    ε-caprolactone 5640.49
    p-cymene 922.37
    epichlorohydrin 5968.79
    1,1,1-trichloroethane 5941.57
    2-aminoethanol 1206.95
    morpholine-4-carbaldehyde 3365.69
    sulfolane 4239.69
    2,2,4-trimethylpentane 454.65
    2-methyltetrahydrofuran 6810.4
    n-hexyl acetate 3892.38
    isooctane 388.29
    2-(2-butoxyethoxy)ethanol 2561.29
    sec-butyl acetate 3195.0
    tert-butyl acetate 3949.97
    decalin 723.06
    glycerin 798.53
    diglyme 4597.3
    acrylic acid 1618.71
    isopropyl myristate 1191.26
    n-butyric acid 5994.6
    acetyl acetate 2741.3
    di(2-ethylhexyl) phthalate 869.74
    ethyl propionate 3186.71
    nitromethane 4283.51
    1,2-diethoxyethane 4326.75
    benzonitrile 3058.58
    trioctyl phosphate 685.72
    1-bromopropane 4810.84
    gamma-valerolactone 6321.18
    n-decanol 922.48
    triethyl phosphate 902.91
    4-methyl-2-pentanol 2289.05
    propionitrile 4168.8
    vinylene carbonate 2539.25
    1,1,2-trichlorotrifluoroethane 3383.91
    DMS 1677.35
    cumene 984.37
    2-octanol 1406.69
    2-hexanone 4690.92
    octyl acetate 1408.13
    limonene 1689.28
    1,2-dimethoxyethane 5939.23
    ethyl orthosilicate 978.63
    tributyl phosphate 961.59
    diacetone alcohol 3078.82
    N,N-dimethylaniline 1388.77
    acrylonitrile 3674.61
    aniline 2185.06
    1,3-propanediol 2244.24
    bromobenzene 3353.0
    dibromomethane 6069.56
    1,1,2,2-tetrachloroethane 7532.58
    2-methyl-cyclohexyl acetate 2023.81
    tetrabutyl urea 1104.76
    diisobutyl methanol 1440.62
    2-phenylethanol 1903.48
    styrene 1858.4
    dioctyl adipate 1492.42
    dimethyl sulfate 945.59
    ethyl butyrate 3423.78
    methyl lactate 988.81
    butyl lactate 1876.9
    diethyl carbonate 1672.63
    propanediol butyl ether 2071.26
    triethyl orthoformate 1803.94
    p-tert-butyltoluene 876.98
    methyl 4-tert-butylbenzoate 1524.03
    morpholine 7068.11
    tert-butylamine 4549.91
    n-dodecanol 667.18
    dimethoxymethane 2816.56
    ethylene carbonate 2500.67
    cyrene 1193.43
    2-ethoxyethyl acetate 2866.09
    2-ethylhexyl acetate 4122.7
    1,2,4-trichlorobenzene 2601.96
    4-methylpyridine 5471.55
    dibutyl ether 3209.53
    2,6-dimethyl-4-heptanol 1440.62
    DEF 4740.11
    dimethyl isosorbide 2414.41
    tetrachloroethylene 4703.56
    eugenol 1465.48
    triacetin 2098.0
    span 80 1834.8
    1,4-butanediol 1039.23
    1,1-dichloroethane 7212.97
    2-methyl-1-pentanol 3465.17
    methyl formate 1440.84
    2-methyl-1-butanol 4284.81
    n-decane 352.15
    butyronitrile 5911.46
    3,7-dimethyl-1-octanol 1940.74
    1-chlorooctane 1432.74
    1-chlorotetradecane 451.3
    n-nonane 402.04
    undecane 230.43
    tert-butylcyclohexane 679.88
    cyclooctane 482.52
    cyclopentanol 3735.04
    tetrahydropyran 8358.56
    tert-amyl methyl ether 4283.1
    2,5,8-trioxanonane 2581.26
    1-hexene 4921.37
    2-isopropoxyethanol 2512.3
    2,2,2-trifluoroethanol 660.64
    methyl butyrate 5109.05

    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
Inula verbascifolia ssp. parnassica Inula verbascifolia Hausskn., ssp. parnassia Tutin, fam. Asteraceae 0.01%