Octyl isobutyrate

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  • Identifiers

    CAS number
    109-15-9

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCCOC(=O)C(C)C

    Retention indicies (RI)

    • Carbowax: 1538.0

  • Odor profile

    Fruity 86.04%
    Green 78.05%
    Herbal 64.88%
    Waxy 60.96%
    Oily 58.82%
    Sweet 56.82%
    Fatty 56.49%
    Floral 54.78%
    Winey 51.34%
    Apple 50.44%

    Scent© AI

  • Properties

    XLogP3-AA
    4.5

    pKa est.
    8.14 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point

    • 236.00 to 238.00 °C. @ 760.00 mm Hg

    Flash point est.
    95.61 ˚C

    Solubility expt.

    • very slightly
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • Octyl isobutyrate
    • 109-15-9
    • Octyl 2-methylpropanoate
    • Caprylyl isobutyrate
    • Isobutyric acid, octyl ester
    • n-Octyl isobutyrate
    • PROPANOIC ACID, 2-METHYL-, OCTYL ESTER
    • Acetyl 2-methylpropanoate
    • ENT 24265
    • FEMA No. 2808
    • Octyl isobutanoate
    • octyl 2-methyl-propionyl
    • EINECS 203-651-0
    • UNII-T5819VWJ3T
    • NSC 72024
    • n-Octyl iso-butyrate
    • T5819VWJ3T
    • Propanoic acid, 2-methyl-, acetyl ester
    • AI3-24265
    • NSC-72024
    • OCTYL ISOBUTYRATE [FCC]
    • DTXSID6059364
    • OCTYL ISOBUTYRATE [FHFI]
    • Isobutyric acid, octyl ester (6CI,7CI,8CI)
    • WE(8:0/3:0(2Me))
    • Octyl 2-methylpropanoate #
    • SCHEMBL560715
    • DTXCID1033117
    • FEMA 2808
    • CHEBI:179746
    • Octyl isobutyrate, >=98%, FCC
    • NSC72024
    • 2-Methyl-propionic acid octyl ester
    • LMFA07010504
    • Propanoic acid,2-methyl-,octyl ester
    • AKOS015837562
    • AS-75748
    • CS-0440983
    • NS00013094
    • D95771
    • Q27289692
    • 203-651-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14331.92
    methanol 13855.18
    isopropanol 13872.95
    water 0.37
    ethyl acetate 18639.8
    n-propanol 11933.74
    acetone 22749.27
    n-butanol 11067.23
    acetonitrile 18056.49
    DMF 10797.22
    toluene 5222.04
    isobutanol 10157.86
    1,4-dioxane 12951.63
    methyl acetate 11683.36
    THF 14257.35
    2-butanone 16892.89
    n-pentanol 8039.82
    sec-butanol 12745.04
    n-hexane 4793.44
    ethylene glycol 504.27
    NMP 7002.32
    cyclohexane 4790.47
    DMSO 9580.92
    n-butyl acetate 17162.71
    n-octanol 3860.79
    chloroform 21969.17
    n-propyl acetate 14166.0
    acetic acid 7000.54
    dichloromethane 21703.91
    cyclohexanone 19429.79
    propylene glycol 1206.42
    isopropyl acetate 12445.4
    DMAc 7641.96
    2-ethoxyethanol 7048.21
    isopentanol 11371.01
    n-heptane 1717.05
    ethyl formate 8801.99
    1,2-dichloroethane 15374.13
    n-hexanol 7684.09
    2-methoxyethanol 9166.42
    isobutyl acetate 7723.47
    tetrachloromethane 4890.46
    n-pentyl acetate 9146.56
    transcutol 18477.56
    n-heptanol 3658.8
    ethylbenzene 3689.73
    MIBK 8278.72
    2-propoxyethanol 8485.77
    tert-butanol 16100.2
    MTBE 21063.19
    2-butoxyethanol 5295.11
    propionic acid 6338.0
    o-xylene 3161.32
    formic acid 1112.24
    diethyl ether 19115.32
    m-xylene 3351.1
    p-xylene 5126.19
    chlorobenzene 7468.91
    dimethyl carbonate 1835.79
    n-octane 742.24
    formamide 2124.14
    cyclopentanone 13669.79
    2-pentanone 14988.2
    anisole 5417.65
    cyclopentyl methyl ether 10521.56
    gamma-butyrolactone 12029.14
    1-methoxy-2-propanol 7299.87
    pyridine 13033.22
    3-pentanone 9011.17
    furfural 8427.98
    n-dodecane 357.71
    diethylene glycol 2824.46
    diisopropyl ether 5789.49
    tert-amyl alcohol 14054.2
    acetylacetone 10824.93
    n-hexadecane 434.72
    acetophenone 4986.61
    methyl propionate 8654.64
    isopentyl acetate 13848.53
    trichloroethylene 22921.29
    n-nonanol 3038.49
    cyclohexanol 10457.27
    benzyl alcohol 3640.09
    2-ethylhexanol 5897.42
    isooctanol 3421.37
    dipropyl ether 8345.98
    1,2-dichlorobenzene 5984.71
    ethyl lactate 2360.49
    propylene carbonate 7129.53
    n-methylformamide 6102.55
    2-pentanol 9556.41
    n-pentane 2630.76
    1-propoxy-2-propanol 7995.14
    1-methoxy-2-propyl acetate 7604.35
    2-(2-methoxypropoxy) propanol 3108.79
    mesitylene 2193.06
    ε-caprolactone 14967.98
    p-cymene 2098.26
    epichlorohydrin 14399.57
    1,1,1-trichloroethane 17079.07
    2-aminoethanol 2095.21
    morpholine-4-carbaldehyde 7668.53
    sulfolane 9058.67
    2,2,4-trimethylpentane 1181.09
    2-methyltetrahydrofuran 16621.18
    n-hexyl acetate 9502.17
    isooctane 941.39
    2-(2-butoxyethoxy)ethanol 4718.82
    sec-butyl acetate 9589.16
    tert-butyl acetate 10343.82
    decalin 1729.76
    glycerin 1133.79
    diglyme 9731.28
    acrylic acid 3599.62
    isopropyl myristate 2443.79
    n-butyric acid 14314.31
    acetyl acetate 7283.2
    di(2-ethylhexyl) phthalate 1611.91
    ethyl propionate 9867.77
    nitromethane 13051.28
    1,2-diethoxyethane 12097.04
    benzonitrile 7556.27
    trioctyl phosphate 1352.05
    1-bromopropane 12955.15
    gamma-valerolactone 15762.25
    n-decanol 1895.55
    triethyl phosphate 2045.14
    4-methyl-2-pentanol 4859.3
    propionitrile 12880.33
    vinylene carbonate 6022.7
    1,1,2-trichlorotrifluoroethane 7355.48
    DMS 3794.95
    cumene 2334.8
    2-octanol 3423.48
    2-hexanone 12208.35
    octyl acetate 2977.31
    limonene 3748.01
    1,2-dimethoxyethane 15385.63
    ethyl orthosilicate 2287.08
    tributyl phosphate 1946.7
    diacetone alcohol 6941.07
    N,N-dimethylaniline 3243.16
    acrylonitrile 11102.8
    aniline 5353.31
    1,3-propanediol 4281.21
    bromobenzene 8467.05
    dibromomethane 16634.25
    1,1,2,2-tetrachloroethane 18686.47
    2-methyl-cyclohexyl acetate 4380.51
    tetrabutyl urea 2249.52
    diisobutyl methanol 3001.39
    2-phenylethanol 3633.76
    styrene 4862.89
    dioctyl adipate 2886.47
    dimethyl sulfate 2273.31
    ethyl butyrate 9503.33
    methyl lactate 1959.95
    butyl lactate 4231.86
    diethyl carbonate 4288.96
    propanediol butyl ether 3739.94
    triethyl orthoformate 4769.27
    p-tert-butyltoluene 1882.11
    methyl 4-tert-butylbenzoate 3107.68
    morpholine 17400.77
    tert-butylamine 11710.69
    n-dodecanol 1275.51
    dimethoxymethane 6766.39
    ethylene carbonate 6378.55
    cyrene 2137.35
    2-ethoxyethyl acetate 7577.96
    2-ethylhexyl acetate 10075.82
    1,2,4-trichlorobenzene 5982.26
    4-methylpyridine 14211.61
    dibutyl ether 8596.78
    2,6-dimethyl-4-heptanol 3001.39
    DEF 13759.54
    dimethyl isosorbide 4678.25
    tetrachloroethylene 12193.77
    eugenol 2850.58
    triacetin 4202.83
    span 80 3143.47
    1,4-butanediol 1906.68
    1,1-dichloroethane 19915.0
    2-methyl-1-pentanol 7950.24
    methyl formate 3890.19
    2-methyl-1-butanol 10030.68
    n-decane 857.66
    butyronitrile 16877.97
    3,7-dimethyl-1-octanol 3974.82
    1-chlorooctane 3446.53
    1-chlorotetradecane 935.56
    n-nonane 978.95
    undecane 516.24
    tert-butylcyclohexane 1621.85
    cyclooctane 1234.43
    cyclopentanol 8159.51
    tetrahydropyran 21222.24
    tert-amyl methyl ether 11719.31
    2,5,8-trioxanonane 4750.25
    1-hexene 12533.14
    2-isopropoxyethanol 5910.48
    2,2,2-trifluoroethanol 1583.78
    methyl butyrate 15773.97

    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
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.8%
Tordylium pustulosum fruit (Turkey) Tordylium pustulosum Boiss., fam. Apiaceae (Umbelliferae) 0.8%