4-tert-Butylcyclohexyl isobutyrate

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  • Identifiers

    CAS number
    5451-57-0

    Molecular formula
    C14H26O2

    SMILES
    CC(C)C(=O)OC1CCC(CC1)C(C)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 84.18%
    Woody 74.24%
    Herbal 53.63%
    Floral 51.69%
    Green 45.81%
    Spicy 35.15%
    Apple 34.1%
    Dry 33.44%
    Sweet 33.21%
    Balsamic 32.91%

     

    Flavor
    Green 56.89%
    Fruity 49.53%
    Herbal 44.99%
    Tropical 41.99%
    Sweet 40.09%
    Floral 37.04%
    Woody 36.07%
    Citrus 30.23%
    Fruit 27.05%
    Bitter 25.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    8.67 (weak base)

    Molecular weight
    226.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    262°C

    Flash point

    • 103.16 ˚C est.

  • Synonyms

    • 4-tert-Butylcyclohexyl isobutyrate
    • 4-tert-butylcyclohexyl 2-methylpropanoate
    • 5451-57-0
    • NSC21833
    • EINECS 226-683-7
    • SCHEMBL1628101
    • DTXSID80202924
    • RMCOAKZBTKDTCI-UHFFFAOYSA-N
    • NSC 21833
    • NSC-21833
    • NS00033106
    • 5451-57-0

  • Applications

    4-tert-Butylcyclohexyl isobutyrate, CAS 5451-57-0, is primarily used as a fragrance ingredient and fixative in perfumery, helping to extend the scent profile in fragrances. It is also employed in cosmetics and personal care products as a scent constituent, and in household products such as air fresheners and cleaners to impart a pleasant aroma. Depending on formulation and regulatory constraints, it may be evaluated for use in scented formulations across related consumer products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1214.55
    methanol 965.96
    isopropanol 1543.59
    water 0.77
    ethyl acetate 2350.07
    n-propanol 1143.73
    acetone 1864.89
    n-butanol 1133.65
    acetonitrile 1467.43
    DMF 1765.48
    toluene 1083.23
    isobutanol 1174.12
    1,4-dioxane 2233.8
    methyl acetate 1785.11
    THF 3205.93
    2-butanone 1823.62
    n-pentanol 757.26
    sec-butanol 1297.36
    n-hexane 401.79
    ethylene glycol 118.64
    NMP 1510.22
    cyclohexane 505.81
    DMSO 873.4
    n-butyl acetate 2277.49
    n-octanol 784.34
    chloroform 4271.19
    n-propyl acetate 1424.62
    acetic acid 933.1
    dichloromethane 3220.37
    cyclohexanone 2350.78
    propylene glycol 328.15
    isopropyl acetate 1958.56
    DMAc 1750.34
    2-ethoxyethanol 876.19
    isopentanol 1296.41
    n-heptane 235.67
    ethyl formate 1039.02
    1,2-dichloroethane 2039.26
    n-hexanol 1432.97
    2-methoxyethanol 1260.57
    isobutyl acetate 1225.05
    tetrachloromethane 874.58
    n-pentyl acetate 1210.51
    transcutol 3470.37
    n-heptanol 738.26
    ethylbenzene 738.93
    MIBK 1245.43
    2-propoxyethanol 1649.98
    tert-butanol 2246.64
    MTBE 2840.28
    2-butoxyethanol 1028.31
    propionic acid 925.32
    o-xylene 809.32
    formic acid 199.89
    diethyl ether 1684.31
    m-xylene 954.43
    p-xylene 1070.14
    chlorobenzene 1411.48
    dimethyl carbonate 554.53
    n-octane 144.63
    formamide 308.55
    cyclopentanone 2311.11
    2-pentanone 1606.85
    anisole 1151.45
    cyclopentyl methyl ether 1705.11
    gamma-butyrolactone 2437.87
    1-methoxy-2-propanol 1350.11
    pyridine 1568.26
    3-pentanone 1225.46
    furfural 1773.95
    n-dodecane 104.56
    diethylene glycol 801.52
    diisopropyl ether 960.69
    tert-amyl alcohol 1761.82
    acetylacetone 1866.29
    n-hexadecane 122.06
    acetophenone 1035.69
    methyl propionate 1385.94
    isopentyl acetate 2229.27
    trichloroethylene 3620.74
    n-nonanol 693.3
    cyclohexanol 1255.89
    benzyl alcohol 730.03
    2-ethylhexanol 935.41
    isooctanol 674.46
    dipropyl ether 1094.4
    1,2-dichlorobenzene 1321.12
    ethyl lactate 542.52
    propylene carbonate 1716.72
    n-methylformamide 762.85
    2-pentanol 1056.05
    n-pentane 275.75
    1-propoxy-2-propanol 1560.8
    1-methoxy-2-propyl acetate 1965.56
    2-(2-methoxypropoxy) propanol 964.0
    mesitylene 675.93
    ε-caprolactone 2197.1
    p-cymene 544.31
    epichlorohydrin 2678.17
    1,1,1-trichloroethane 2957.88
    2-aminoethanol 406.78
    morpholine-4-carbaldehyde 1808.96
    sulfolane 2059.34
    2,2,4-trimethylpentane 214.5
    2-methyltetrahydrofuran 2522.54
    n-hexyl acetate 1723.92
    isooctane 202.78
    2-(2-butoxyethoxy)ethanol 1318.88
    sec-butyl acetate 1265.4
    tert-butyl acetate 2076.35
    decalin 300.65
    glycerin 339.3
    diglyme 2072.32
    acrylic acid 603.38
    isopropyl myristate 694.9
    n-butyric acid 1704.29
    acetyl acetate 1486.92
    di(2-ethylhexyl) phthalate 506.46
    ethyl propionate 1214.77
    nitromethane 1512.68
    1,2-diethoxyethane 1768.23
    benzonitrile 1212.59
    trioctyl phosphate 409.67
    1-bromopropane 1610.76
    gamma-valerolactone 2759.02
    n-decanol 492.76
    triethyl phosphate 503.25
    4-methyl-2-pentanol 803.09
    propionitrile 1317.33
    vinylene carbonate 1400.64
    1,1,2-trichlorotrifluoroethane 1401.47
    DMS 1135.92
    cumene 576.15
    2-octanol 623.67
    2-hexanone 1202.21
    octyl acetate 818.33
    limonene 798.27
    1,2-dimethoxyethane 1673.75
    ethyl orthosilicate 526.26
    tributyl phosphate 541.0
    diacetone alcohol 1405.59
    N,N-dimethylaniline 771.12
    acrylonitrile 1149.32
    aniline 1021.6
    1,3-propanediol 691.87
    bromobenzene 1683.2
    dibromomethane 2333.75
    1,1,2,2-tetrachloroethane 3137.03
    2-methyl-cyclohexyl acetate 1043.76
    tetrabutyl urea 563.94
    diisobutyl methanol 608.47
    2-phenylethanol 966.38
    styrene 822.34
    dioctyl adipate 805.93
    dimethyl sulfate 724.75
    ethyl butyrate 1400.85
    methyl lactate 579.91
    butyl lactate 895.27
    diethyl carbonate 845.94
    propanediol butyl ether 942.8
    triethyl orthoformate 893.21
    p-tert-butyltoluene 564.93
    methyl 4-tert-butylbenzoate 996.35
    morpholine 2279.61
    tert-butylamine 1712.43
    n-dodecanol 374.91
    dimethoxymethane 1252.56
    ethylene carbonate 1299.67
    cyrene 651.83
    2-ethoxyethyl acetate 1373.57
    2-ethylhexyl acetate 1697.3
    1,2,4-trichlorobenzene 1474.55
    4-methylpyridine 2016.64
    dibutyl ether 1172.49
    2,6-dimethyl-4-heptanol 608.47
    DEF 1494.46
    dimethyl isosorbide 1565.54
    tetrachloroethylene 1915.98
    eugenol 806.43
    triacetin 1202.03
    span 80 901.53
    1,4-butanediol 327.24
    1,1-dichloroethane 2812.69
    2-methyl-1-pentanol 817.82
    methyl formate 614.11
    2-methyl-1-butanol 1105.35
    n-decane 191.43
    butyronitrile 1622.0
    3,7-dimethyl-1-octanol 895.53
    1-chlorooctane 685.74
    1-chlorotetradecane 279.09
    n-nonane 196.54
    undecane 135.98
    tert-butylcyclohexane 316.41
    cyclooctane 206.11
    cyclopentanol 1223.74
    tetrahydropyran 2332.19
    tert-amyl methyl ether 1657.04
    2,5,8-trioxanonane 1299.58
    1-hexene 950.55
    2-isopropoxyethanol 853.58
    2,2,2-trifluoroethanol 370.77
    methyl butyrate 1497.05

    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