Octanoic acid, 1-methylbutyl ester

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  • Identifiers

    CAS number
    55193-30-1

    Molecular formula
    C13H26O2

    SMILES
    CCCCCCCC(=O)OC(C)CCC

  • Odor profile

    Fragrance
    Fruity 92.42%
    Green 72.77%
    Oily 67.52%
    Winey 65.64%
    Fatty 56.25%
    Waxy 54.82%
    Cognac 49.82%
    Herbal 48.85%
    Apple 46.37%
    Sweet 39.79%

     

    Flavor
    Fruity 70.27%
    Green 55.16%
    Oily 45.43%
    Waxy 41.91%
    Herbal 40.13%
    Tropical 38.32%
    Pineapple 34.78%
    Floral 32.6%
    Soapy 32.06%
    Fresh 31.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    7.92 (neutral)

    Molecular weight
    214.34 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    248°C

    Flash point

    • 102.13 ˚C est.

  • Synonyms

    • 1-Methylbutyl octanoate
    • pentan-2-yl octanoate
    • 55193-30-1
    • Octanoic acid, 1-methylbutyl ester
    • DTXSID90342380
    • 1-Methylbutyl octanoate #
    • (+)-1-Methylbutyl octanoate
    • SCHEMBL3969745
    • DTXCID50293460

  • Applications

    Octanoic acid, 1-methylbutyl ester (CAS number: 55193-30-1) is commonly used as a fragrance ingredient and odorant in perfumery and cosmetics, delivering fruity, tropical notes and often acting as a fixative to improve lasting power. It may be used in flavor formulations to impart similar aromas. In household products such as air fresheners and cleaners, it serves as a fragrance component. In industrial manufacturing, it can function as a solvent or processing aid in coatings and inks, and may act as a plasticizer or modifier in certain polymer formulations, subject to formulation limits and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 18574.54
    methanol 18361.22
    isopropanol 17839.04
    water 0.32
    ethyl acetate 16477.01
    n-propanol 15276.98
    acetone 29621.04
    n-butanol 13668.18
    acetonitrile 15562.5
    DMF 14618.65
    toluene 5959.88
    isobutanol 12330.56
    1,4-dioxane 14746.72
    methyl acetate 10120.13
    THF 21617.16
    2-butanone 16150.42
    n-pentanol 8731.83
    sec-butanol 14206.56
    n-hexane 6171.42
    ethylene glycol 876.6
    NMP 11047.78
    cyclohexane 7670.12
    DMSO 14637.67
    n-butyl acetate 14095.85
    n-octanol 3543.82
    chloroform 22348.64
    n-propyl acetate 10140.04
    acetic acid 8725.27
    dichloromethane 21626.88
    cyclohexanone 24679.46
    propylene glycol 1921.0
    isopropyl acetate 10643.49
    DMAc 8374.25
    2-ethoxyethanol 6090.57
    isopentanol 12213.23
    n-heptane 1837.26
    ethyl formate 7538.68
    1,2-dichloroethane 16035.6
    n-hexanol 8711.11
    2-methoxyethanol 10071.67
    isobutyl acetate 5403.42
    tetrachloromethane 4064.85
    n-pentyl acetate 7109.16
    transcutol 16842.15
    n-heptanol 2977.45
    ethylbenzene 3072.58
    MIBK 8400.05
    2-propoxyethanol 8317.74
    tert-butanol 16618.41
    MTBE 18656.64
    2-butoxyethanol 4154.93
    propionic acid 7610.26
    o-xylene 2907.12
    formic acid 1462.89
    diethyl ether 20602.96
    m-xylene 3143.39
    p-xylene 4208.16
    chlorobenzene 7705.32
    dimethyl carbonate 1912.62
    n-octane 659.83
    formamide 2527.6
    cyclopentanone 17539.33
    2-pentanone 16760.38
    anisole 4245.75
    cyclopentyl methyl ether 13545.34
    gamma-butyrolactone 14517.18
    1-methoxy-2-propanol 8121.46
    pyridine 14805.11
    3-pentanone 8988.08
    furfural 8514.17
    n-dodecane 339.54
    diethylene glycol 3148.69
    diisopropyl ether 5606.56
    tert-amyl alcohol 13465.04
    acetylacetone 11358.42
    n-hexadecane 415.42
    acetophenone 3848.9
    methyl propionate 8387.23
    isopentyl acetate 10755.64
    trichloroethylene 22160.77
    n-nonanol 2825.09
    cyclohexanol 14289.71
    benzyl alcohol 3298.4
    2-ethylhexanol 5257.03
    isooctanol 2503.05
    dipropyl ether 8030.03
    1,2-dichlorobenzene 5568.64
    ethyl lactate 2011.15
    propylene carbonate 7441.43
    n-methylformamide 7077.47
    2-pentanol 10970.01
    n-pentane 3619.93
    1-propoxy-2-propanol 7362.45
    1-methoxy-2-propyl acetate 6767.72
    2-(2-methoxypropoxy) propanol 2791.5
    mesitylene 2108.49
    ε-caprolactone 15924.21
    p-cymene 1673.95
    epichlorohydrin 15373.18
    1,1,1-trichloroethane 15275.73
    2-aminoethanol 3074.9
    morpholine-4-carbaldehyde 8780.17
    sulfolane 13273.47
    2,2,4-trimethylpentane 1045.93
    2-methyltetrahydrofuran 21467.39
    n-hexyl acetate 8790.97
    isooctane 813.26
    2-(2-butoxyethoxy)ethanol 4476.69
    sec-butyl acetate 6454.5
    tert-butyl acetate 9372.44
    decalin 1821.48
    glycerin 1681.85
    diglyme 8405.53
    acrylic acid 4311.78
    isopropyl myristate 2378.68
    n-butyric acid 15294.15
    acetyl acetate 6539.18
    di(2-ethylhexyl) phthalate 1558.85
    ethyl propionate 7399.46
    nitromethane 14328.71
    1,2-diethoxyethane 10348.94
    benzonitrile 6387.93
    trioctyl phosphate 1289.43
    1-bromopropane 14363.49
    gamma-valerolactone 17301.1
    n-decanol 1774.53
    triethyl phosphate 1675.77
    4-methyl-2-pentanol 4789.96
    propionitrile 11083.4
    vinylene carbonate 6119.21
    1,1,2-trichlorotrifluoroethane 7683.15
    DMS 3578.1
    cumene 1800.78
    2-octanol 2785.75
    2-hexanone 10833.0
    octyl acetate 2935.98
    limonene 3773.17
    1,2-dimethoxyethane 13577.99
    ethyl orthosilicate 1867.66
    tributyl phosphate 1839.49
    diacetone alcohol 6757.05
    N,N-dimethylaniline 2622.74
    acrylonitrile 9454.44
    aniline 6053.89
    1,3-propanediol 5420.55
    bromobenzene 8966.73
    dibromomethane 17537.63
    1,1,2,2-tetrachloroethane 17875.24
    2-methyl-cyclohexyl acetate 3871.12
    tetrabutyl urea 2367.11
    diisobutyl methanol 2546.04
    2-phenylethanol 3413.55
    styrene 4256.32
    dioctyl adipate 2887.96
    dimethyl sulfate 2652.75
    ethyl butyrate 7189.34
    methyl lactate 2141.08
    butyl lactate 3626.55
    diethyl carbonate 3089.13
    propanediol butyl ether 3559.75
    triethyl orthoformate 3629.1
    p-tert-butyltoluene 1544.81
    methyl 4-tert-butylbenzoate 2777.59
    morpholine 21169.12
    tert-butylamine 11944.19
    n-dodecanol 1247.75
    dimethoxymethane 8008.28
    ethylene carbonate 6712.52
    cyrene 2051.82
    2-ethoxyethyl acetate 6009.64
    2-ethylhexyl acetate 7819.29
    1,2,4-trichlorobenzene 5764.04
    4-methylpyridine 14994.02
    dibutyl ether 8083.68
    2,6-dimethyl-4-heptanol 2546.04
    DEF 13935.57
    dimethyl isosorbide 4542.14
    tetrachloroethylene 11812.52
    eugenol 2366.67
    triacetin 4165.65
    span 80 3253.59
    1,4-butanediol 2076.89
    1,1-dichloroethane 18793.46
    2-methyl-1-pentanol 7408.74
    methyl formate 4251.74
    2-methyl-1-butanol 10999.54
    n-decane 760.42
    butyronitrile 15994.7
    3,7-dimethyl-1-octanol 3539.25
    1-chlorooctane 3156.9
    1-chlorotetradecane 907.55
    n-nonane 881.03
    undecane 475.96
    tert-butylcyclohexane 1527.46
    cyclooctane 1560.28
    cyclopentanol 12098.12
    tetrahydropyran 28890.32
    tert-amyl methyl ether 10274.15
    2,5,8-trioxanonane 4497.13
    1-hexene 14432.56
    2-isopropoxyethanol 4740.63
    2,2,2-trifluoroethanol 1797.79
    methyl butyrate 11939.02

    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