Isobutyl hexanoate

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  • Identifiers

    CAS number
    105-79-3

    Molecular formula
    C10H20O2

    SMILES
    CCCCCC(=O)OCC(C)C

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1350.0

  • Odor profile

    Fruity 97.29%
    Green 73.25%
    Apple 73.24%
    Pineapple 65.07%
    Sweet 60.06%
    Winey 57.68%
    Banana 55.56%
    Tropical 50.26%
    Ripe 45.83%
    Pear 45.22%

    Scent© AI

  • Properties

    XLogP3-AA
    3.4

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    197°C

    Flash point est.
    71.07 ˚C

    Solubility expt.

    • 1 ml in 2 ml 80% alcohol (in ethanol)

  • Synonyms

    • Isobutyl hexanoate
    • 105-79-3
    • Isobutyl caproate
    • 2-METHYLPROPYL HEXANOATE
    • Hexanoic acid, 2-methylpropyl ester
    • Hexanoic acid, isobutyl ester
    • FEMA No. 2202
    • Isobutyl caproate (natural)
    • 2-Methyl-1-propyl caproate
    • n-Caproic acid isobutyl ester
    • EINECS 203-332-6
    • UNII-2A3X4W9GZ0
    • 2A3X4W9GZ0
    • iso-Butyl n-hexanoate
    • AI3-24254
    • DTXSID0059322
    • ISOBUTYL HEXANOATE [FCC]
    • CHEBI:87421
    • FEMA 2202
    • ISOBUTYL HEXANOATE [FHFI]
    • Hexanoic Acid Isobutyl Ester
    • Isobutylhexanoate
    • MFCD00048870
    • Isobutyl caproic acid
    • 2-Methylpropyl hexanoic acid
    • SCHEMBL129293
    • Hexanoate 2-methylpropyl ester
    • CHEMBL4647902
    • DTXCID3032919
    • hexanoic acid 2-methylpropyl ester
    • Isobutyl hexanoate, >=98%, FG
    • LMFA07010729
    • Isobutyl hexanoate, natural, >=95%
    • AKOS015904122
    • CS-W010767
    • AS-75504
    • H0110
    • NS00012679
    • Q27159615
    • 203-332-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4131.23
    methanol 4222.52
    isopropanol 3609.71
    water 0.96
    ethyl acetate 2249.48
    n-propanol 2734.08
    acetone 3349.49
    n-butanol 2817.15
    acetonitrile 2027.26
    DMF 2786.84
    toluene 923.5
    isobutanol 2432.09
    1,4-dioxane 2798.92
    methyl acetate 1714.56
    THF 3800.85
    2-butanone 2297.65
    n-pentanol 2047.42
    sec-butanol 2844.67
    n-hexane 696.43
    ethylene glycol 432.71
    NMP 1878.97
    cyclohexane 811.21
    DMSO 2252.41
    n-butyl acetate 3105.67
    n-octanol 1149.21
    chloroform 5570.21
    n-propyl acetate 1588.69
    acetic acid 2781.32
    dichloromethane 3968.6
    cyclohexanone 3452.82
    propylene glycol 830.55
    isopropyl acetate 1750.52
    DMAc 1931.79
    2-ethoxyethanol 1680.08
    isopentanol 2800.34
    n-heptane 353.81
    ethyl formate 1572.54
    1,2-dichloroethane 2520.54
    n-hexanol 2757.65
    2-methoxyethanol 2513.45
    isobutyl acetate 1140.7
    tetrachloromethane 859.88
    n-pentyl acetate 1422.6
    transcutol 4428.7
    n-heptanol 1054.29
    ethylbenzene 648.95
    MIBK 1447.37
    2-propoxyethanol 2651.27
    tert-butanol 3916.11
    MTBE 3040.67
    2-butoxyethanol 1509.32
    propionic acid 1744.53
    o-xylene 624.11
    formic acid 647.34
    diethyl ether 2174.9
    m-xylene 695.78
    p-xylene 955.26
    chlorobenzene 1486.97
    dimethyl carbonate 395.62
    n-octane 155.29
    formamide 674.75
    cyclopentanone 2790.19
    2-pentanone 2198.58
    anisole 1097.42
    cyclopentyl methyl ether 1760.28
    gamma-butyrolactone 2574.15
    1-methoxy-2-propanol 2039.55
    pyridine 2516.72
    3-pentanone 1143.35
    furfural 2366.69
    n-dodecane 117.09
    diethylene glycol 1384.83
    diisopropyl ether 825.33
    tert-amyl alcohol 3164.63
    acetylacetone 1940.9
    n-hexadecane 132.69
    acetophenone 1068.13
    methyl propionate 1147.46
    isopentyl acetate 2737.03
    trichloroethylene 4689.27
    n-nonanol 932.27
    cyclohexanol 2434.59
    benzyl alcohol 1035.41
    2-ethylhexanol 1596.45
    isooctanol 891.53
    dipropyl ether 1360.64
    1,2-dichlorobenzene 1267.56
    ethyl lactate 582.46
    propylene carbonate 1840.28
    n-methylformamide 1338.65
    2-pentanol 2224.89
    n-pentane 478.79
    1-propoxy-2-propanol 2243.61
    1-methoxy-2-propyl acetate 1683.79
    2-(2-methoxypropoxy) propanol 1144.4
    mesitylene 489.19
    ε-caprolactone 2792.7
    p-cymene 517.88
    epichlorohydrin 3005.6
    1,1,1-trichloroethane 2847.4
    2-aminoethanol 1077.93
    morpholine-4-carbaldehyde 2084.78
    sulfolane 2372.81
    2,2,4-trimethylpentane 239.34
    2-methyltetrahydrofuran 3111.85
    n-hexyl acetate 1970.98
    isooctane 211.5
    2-(2-butoxyethoxy)ethanol 1620.16
    sec-butyl acetate 1192.28
    tert-butyl acetate 1605.6
    decalin 350.32
    glycerin 815.68
    diglyme 2622.31
    acrylic acid 1266.25
    isopropyl myristate 660.89
    n-butyric acid 3490.57
    acetyl acetate 1268.85
    di(2-ethylhexyl) phthalate 573.38
    ethyl propionate 1121.16
    nitromethane 2573.91
    1,2-diethoxyethane 1877.28
    benzonitrile 1695.27
    trioctyl phosphate 444.48
    1-bromopropane 2050.01
    gamma-valerolactone 3298.08
    n-decanol 645.06
    triethyl phosphate 507.25
    4-methyl-2-pentanol 1257.53
    propionitrile 1820.95
    vinylene carbonate 1597.24
    1,1,2-trichlorotrifluoroethane 2172.08
    DMS 888.01
    cumene 492.54
    2-octanol 826.58
    2-hexanone 1791.13
    octyl acetate 835.16
    limonene 888.49
    1,2-dimethoxyethane 2974.14
    ethyl orthosilicate 542.93
    tributyl phosphate 587.72
    diacetone alcohol 1635.96
    N,N-dimethylaniline 771.61
    acrylonitrile 1798.59
    aniline 1112.24
    1,3-propanediol 1743.4
    bromobenzene 1594.17
    dibromomethane 3051.32
    1,1,2,2-tetrachloroethane 4065.32
    2-methyl-cyclohexyl acetate 1108.84
    tetrabutyl urea 663.72
    diisobutyl methanol 843.03
    2-phenylethanol 1238.41
    styrene 850.11
    dioctyl adipate 877.47
    dimethyl sulfate 539.03
    ethyl butyrate 1455.07
    methyl lactate 622.2
    butyl lactate 1067.74
    diethyl carbonate 862.26
    propanediol butyl ether 1455.81
    triethyl orthoformate 912.21
    p-tert-butyltoluene 507.66
    methyl 4-tert-butylbenzoate 927.47
    morpholine 3577.79
    tert-butylamine 2586.52
    n-dodecanol 469.32
    dimethoxymethane 1333.1
    ethylene carbonate 1435.46
    cyrene 784.27
    2-ethoxyethyl acetate 1355.85
    2-ethylhexyl acetate 1944.34
    1,2,4-trichlorobenzene 1365.53
    4-methylpyridine 2714.29
    dibutyl ether 1369.07
    2,6-dimethyl-4-heptanol 843.03
    DEF 1988.61
    dimethyl isosorbide 1494.05
    tetrachloroethylene 2593.13
    eugenol 975.54
    triacetin 1163.51
    span 80 1235.32
    1,4-butanediol 839.93
    1,1-dichloroethane 3346.57
    2-methyl-1-pentanol 1936.52
    methyl formate 939.51
    2-methyl-1-butanol 2309.99
    n-decane 207.83
    butyronitrile 2726.13
    3,7-dimethyl-1-octanol 1207.41
    1-chlorooctane 754.88
    1-chlorotetradecane 283.43
    n-nonane 221.73
    undecane 148.77
    tert-butylcyclohexane 345.73
    cyclooctane 219.47
    cyclopentanol 2162.21
    tetrahydropyran 3603.09
    tert-amyl methyl ether 1798.03
    2,5,8-trioxanonane 1616.25
    1-hexene 1874.16
    2-isopropoxyethanol 1390.82
    2,2,2-trifluoroethanol 588.89
    methyl butyrate 1943.71

    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
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 1.32%
Michelia figo flower headspace (China) Michelia figo (Lour.) Spreng, fam. Magnoliaceae 0.23%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%