Sec-butyl octanoate

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  • Identifiers

    CAS number
    5458-61-7

    Molecular formula
    C12H24O2

    SMILES
    CCCCCCCC(=O)OC(C)CC

  • Odor profile

    Fragrance
    Fruity 92.64%
    Winey 63.63%
    Oily 62.64%
    Green 61.09%
    Fatty 53.89%
    Waxy 51.14%
    Apple 45.34%
    Herbal 44.69%
    Cognac 44.6%
    Floral 39.7%

     

    Flavor
    Fruity 75.76%
    Green 61.04%
    Waxy 43.07%
    Herbal 41.59%
    Tropical 41.49%
    Oily 40.57%
    Pineapple 40.29%
    Sweet 36.93%
    Apple 34.47%
    Pear 32.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.33 (weak base)

    Molecular weight
    200.32 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    232°C

    Flash point

    • 94.47 ˚C est.

  • Synonyms

    • Sec-butyl octanoate
    • butan-2-yl octanoate
    • 5458-61-7
    • 2-butyl octanoate
    • Sec-butyl octanoate #
    • Octanoic acid, 2-butyl ester
    • SCHEMBL3504173
    • DTXSID10281984
    • YLQZZVGQNWNEFP-UHFFFAOYSA-N
    • NSC23741
    • NSC 23741
    • NSC-23741

  • Applications

    Sec-butyl octanoate, CAS 5458-61-7, is primarily used as an odorant in fragrance and perfumery, contributing fruity notes to aroma blends. It is also employed as a fragrance ingredient in cosmetics and personal care, and as a fragrance additive in household cleaning products. In fragrance development, it may be evaluated for use in flavor formulations and aroma blends. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12151.07
    methanol 12112.75
    isopropanol 11546.43
    water 0.28
    ethyl acetate 10316.04
    n-propanol 9739.29
    acetone 17457.21
    n-butanol 8674.48
    acetonitrile 10354.76
    DMF 9244.33
    toluene 3516.96
    isobutanol 7955.03
    1,4-dioxane 9442.04
    methyl acetate 6775.51
    THF 12337.37
    2-butanone 10325.62
    n-pentanol 6052.51
    sec-butanol 9578.09
    n-hexane 3782.01
    ethylene glycol 616.44
    NMP 6305.25
    cyclohexane 3651.23
    DMSO 9181.12
    n-butyl acetate 9035.1
    n-octanol 2509.52
    chloroform 15290.9
    n-propyl acetate 6386.71
    acetic acid 5527.15
    dichloromethane 13621.85
    cyclohexanone 13956.02
    propylene glycol 1424.9
    isopropyl acetate 6527.17
    DMAc 5582.67
    2-ethoxyethanol 4322.96
    isopentanol 8098.88
    n-heptane 1029.68
    ethyl formate 4737.76
    1,2-dichloroethane 9622.0
    n-hexanol 5982.41
    2-methoxyethanol 6609.04
    isobutyl acetate 3557.12
    tetrachloromethane 2611.96
    n-pentyl acetate 4509.27
    transcutol 11655.76
    n-heptanol 2111.23
    ethylbenzene 2079.55
    MIBK 4997.19
    2-propoxyethanol 5775.76
    tert-butanol 11433.12
    MTBE 12297.11
    2-butoxyethanol 2956.49
    propionic acid 4953.87
    o-xylene 1976.76
    formic acid 993.31
    diethyl ether 12612.65
    m-xylene 2060.74
    p-xylene 2836.4
    chlorobenzene 4887.44
    dimethyl carbonate 1161.21
    n-octane 407.47
    formamide 1579.59
    cyclopentanone 10221.33
    2-pentanone 9746.06
    anisole 3069.1
    cyclopentyl methyl ether 7502.68
    gamma-butyrolactone 8467.43
    1-methoxy-2-propanol 5325.83
    pyridine 9313.73
    3-pentanone 5412.25
    furfural 5589.64
    n-dodecane 231.69
    diethylene glycol 2350.19
    diisopropyl ether 3247.81
    tert-amyl alcohol 9308.68
    acetylacetone 6790.95
    n-hexadecane 281.57
    acetophenone 2670.61
    methyl propionate 5062.83
    isopentyl acetate 7058.94
    trichloroethylene 13687.92
    n-nonanol 1992.68
    cyclohexanol 8230.92
    benzyl alcohol 2408.17
    2-ethylhexanol 3599.78
    isooctanol 1823.36
    dipropyl ether 4825.44
    1,2-dichlorobenzene 3707.72
    ethyl lactate 1418.47
    propylene carbonate 4458.5
    n-methylformamide 4391.56
    2-pentanol 7086.07
    n-pentane 1946.94
    1-propoxy-2-propanol 4969.35
    1-methoxy-2-propyl acetate 4299.02
    2-(2-methoxypropoxy) propanol 2212.15
    mesitylene 1408.57
    ε-caprolactone 9253.66
    p-cymene 1151.95
    epichlorohydrin 9309.04
    1,1,1-trichloroethane 9705.33
    2-aminoethanol 2119.67
    morpholine-4-carbaldehyde 5471.09
    sulfolane 8101.3
    2,2,4-trimethylpentane 652.4
    2-methyltetrahydrofuran 12087.83
    n-hexyl acetate 5570.38
    isooctane 501.38
    2-(2-butoxyethoxy)ethanol 3382.24
    sec-butyl acetate 4118.93
    tert-butyl acetate 5642.24
    decalin 1125.56
    glycerin 1279.27
    diglyme 5874.94
    acrylic acid 2897.79
    isopropyl myristate 1613.2
    n-butyric acid 9513.33
    acetyl acetate 4034.23
    di(2-ethylhexyl) phthalate 1167.65
    ethyl propionate 4669.87
    nitromethane 8606.58
    1,2-diethoxyethane 6666.07
    benzonitrile 4450.0
    trioctyl phosphate 919.35
    1-bromopropane 8510.76
    gamma-valerolactone 10231.13
    n-decanol 1281.66
    triethyl phosphate 1185.78
    4-methyl-2-pentanol 3094.63
    propionitrile 7567.24
    vinylene carbonate 3841.81
    1,1,2-trichlorotrifluoroethane 5117.0
    DMS 2391.71
    cumene 1285.07
    2-octanol 1906.21
    2-hexanone 6967.35
    octyl acetate 1969.89
    limonene 2328.75
    1,2-dimethoxyethane 9385.71
    ethyl orthosilicate 1264.04
    tributyl phosphate 1295.45
    diacetone alcohol 4284.61
    N,N-dimethylaniline 1876.02
    acrylonitrile 6698.63
    aniline 3943.14
    1,3-propanediol 3637.04
    bromobenzene 5641.69
    dibromomethane 11127.41
    1,1,2,2-tetrachloroethane 11820.38
    2-methyl-cyclohexyl acetate 2620.32
    tetrabutyl urea 1563.17
    diisobutyl methanol 1712.29
    2-phenylethanol 2496.28
    styrene 2927.54
    dioctyl adipate 1992.83
    dimethyl sulfate 1638.45
    ethyl butyrate 4451.83
    methyl lactate 1439.23
    butyl lactate 2472.59
    diethyl carbonate 2130.66
    propanediol butyl ether 2597.11
    triethyl orthoformate 2364.16
    p-tert-butyltoluene 1061.89
    methyl 4-tert-butylbenzoate 1963.18
    morpholine 13030.38
    tert-butylamine 7855.57
    n-dodecanol 901.77
    dimethoxymethane 4659.18
    ethylene carbonate 3980.69
    cyrene 1541.42
    2-ethoxyethyl acetate 3865.52
    2-ethylhexyl acetate 5101.2
    1,2,4-trichlorobenzene 3855.53
    4-methylpyridine 9605.54
    dibutyl ether 5056.19
    2,6-dimethyl-4-heptanol 1712.29
    DEF 8250.82
    dimethyl isosorbide 3251.96
    tetrachloroethylene 7642.78
    eugenol 1825.97
    triacetin 2799.0
    span 80 2441.05
    1,4-butanediol 1514.62
    1,1-dichloroethane 12167.62
    2-methyl-1-pentanol 5202.53
    methyl formate 2649.0
    2-methyl-1-butanol 7237.72
    n-decane 495.31
    butyronitrile 10122.92
    3,7-dimethyl-1-octanol 2498.08
    1-chlorooctane 2056.36
    1-chlorotetradecane 608.89
    n-nonane 563.86
    undecane 319.29
    tert-butylcyclohexane 988.36
    cyclooctane 823.44
    cyclopentanol 7201.41
    tetrahydropyran 16106.41
    tert-amyl methyl ether 6631.98
    2,5,8-trioxanonane 3453.46
    1-hexene 9198.02
    2-isopropoxyethanol 3414.88
    2,2,2-trifluoroethanol 1139.1
    methyl butyrate 7646.73

    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