Hexanoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester

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  • Identifiers

    CAS number
    68797-74-0

    Molecular formula
    C16H30O2

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

  • Odor profile

    Fragrance
    Fruity 79.82%
    Herbal 58.77%
    Woody 56.63%
    Floral 43.67%
    Oily 40.6%
    Green 39.06%
    Apple 36.53%
    Sweet 32.39%
    Balsamic 30.84%
    Mint 30.81%

     

    Flavor
    Green 46.94%
    Fruity 44.48%
    Herbal 42.82%
    Sweet 35.27%
    Oily 32.72%
    Tropical 30.73%
    Waxy 30.1%
    Woody 27.99%
    Floral 27.52%
    Fruit 27.08%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.3

    pKa est.
    8.17 (weak base)

    Molecular weight
    254.41 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    302°C

    Flash point

    • 131.19 ˚C est.

  • Synonyms

    • p-t-Butylcyclohexyl caproate
    • 4-tert-Butylcyclohexyl hexanoate
    • 68797-74-0
    • EINECS 272-315-3
    • NSC 24747
    • Hexanoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester
    • SCHEMBL1867867
    • DTXSID0071754
    • BSARXNDZALPCHW-UHFFFAOYSA-N
    • NSC24747
    • NSC-24747
    • NS00036697
    • Hexanoic acid,1-dimethylethyl)cyclohexyl ester

  • Applications

    Hexanoic acid, 4-(1,1-dimethylethyl)cyclohexyl ester (CAS 68797-74-0) is primarily used as a fragrance ingredient and a fixative in the fragrance industry, reflecting its relatively heavy molecular weight and potential to preserve notes. It is commonly evaluated as a component in perfume formulations and in personal care products. Additionally, the ester can serve as an intermediate in fragrance synthesis and may function as a solvent or processing aid in coatings, inks, and related industrial formulations. It may also be used as a plasticizer or processing aid for polymers in certain formulations to improve flexibility and handling. Applications in cleaning products or household fragrancing can also be considered, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2558.94
    methanol 1963.75
    isopropanol 2419.59
    water 0.26
    ethyl acetate 4636.83
    n-propanol 2017.91
    acetone 3413.86
    n-butanol 1922.24
    acetonitrile 2117.71
    DMF 2672.33
    toluene 1598.11
    isobutanol 1694.91
    1,4-dioxane 3596.66
    methyl acetate 2646.6
    THF 5994.37
    2-butanone 2929.88
    n-pentanol 1015.28
    sec-butanol 1732.49
    n-hexane 376.45
    ethylene glycol 135.95
    NMP 2191.68
    cyclohexane 782.69
    DMSO 1688.54
    n-butyl acetate 3232.88
    n-octanol 725.73
    chloroform 5743.51
    n-propyl acetate 2081.4
    acetic acid 1359.53
    dichloromethane 5442.79
    cyclohexanone 3863.2
    propylene glycol 363.28
    isopropyl acetate 3698.94
    DMAc 2353.18
    2-ethoxyethanol 1279.88
    isopentanol 1975.68
    n-heptane 205.45
    ethyl formate 1457.38
    1,2-dichloroethane 3814.36
    n-hexanol 1692.13
    2-methoxyethanol 2100.1
    isobutyl acetate 1689.06
    tetrachloromethane 862.08
    n-pentyl acetate 1653.67
    transcutol 6975.0
    n-heptanol 708.48
    ethylbenzene 769.73
    MIBK 2039.15
    2-propoxyethanol 2472.6
    tert-butanol 2897.99
    MTBE 4671.7
    2-butoxyethanol 1265.78
    propionic acid 1251.85
    o-xylene 940.25
    formic acid 258.56
    diethyl ether 3632.93
    m-xylene 1191.28
    p-xylene 1022.72
    chlorobenzene 2114.11
    dimethyl carbonate 761.27
    n-octane 103.32
    formamide 439.07
    cyclopentanone 3607.95
    2-pentanone 2917.03
    anisole 1400.9
    cyclopentyl methyl ether 3114.98
    gamma-butyrolactone 3725.54
    1-methoxy-2-propanol 2160.85
    pyridine 2545.22
    3-pentanone 1998.05
    furfural 2251.98
    n-dodecane 81.3
    diethylene glycol 1105.39
    diisopropyl ether 1503.97
    tert-amyl alcohol 2146.61
    acetylacetone 3281.81
    n-hexadecane 98.77
    acetophenone 1160.66
    methyl propionate 2377.39
    isopentyl acetate 3135.44
    trichloroethylene 5559.61
    n-nonanol 669.13
    cyclohexanol 1967.55
    benzyl alcohol 856.56
    2-ethylhexanol 1022.09
    isooctanol 652.86
    dipropyl ether 1563.15
    1,2-dichlorobenzene 1853.14
    ethyl lactate 607.16
    propylene carbonate 2286.54
    n-methylformamide 1182.16
    2-pentanol 1578.06
    n-pentane 323.73
    1-propoxy-2-propanol 2186.68
    1-methoxy-2-propyl acetate 2926.66
    2-(2-methoxypropoxy) propanol 1263.88
    mesitylene 806.98
    ε-caprolactone 3418.26
    p-cymene 509.98
    epichlorohydrin 4608.15
    1,1,1-trichloroethane 3920.64
    2-aminoethanol 532.75
    morpholine-4-carbaldehyde 2564.42
    sulfolane 3042.94
    2,2,4-trimethylpentane 207.71
    2-methyltetrahydrofuran 4643.18
    n-hexyl acetate 2332.71
    isooctane 199.11
    2-(2-butoxyethoxy)ethanol 1950.97
    sec-butyl acetate 1929.79
    tert-butyl acetate 3398.65
    decalin 322.0
    glycerin 403.88
    diglyme 3295.87
    acrylic acid 705.02
    isopropyl myristate 812.98
    n-butyric acid 2723.98
    acetyl acetate 2433.53
    di(2-ethylhexyl) phthalate 581.15
    ethyl propionate 1839.15
    nitromethane 2373.41
    1,2-diethoxyethane 3184.01
    benzonitrile 1481.49
    trioctyl phosphate 448.84
    1-bromopropane 2622.67
    gamma-valerolactone 4267.52
    n-decanol 482.61
    triethyl phosphate 596.24
    4-methyl-2-pentanol 1059.74
    propionitrile 1834.32
    vinylene carbonate 1686.55
    1,1,2-trichlorotrifluoroethane 1860.92
    DMS 1531.19
    cumene 546.04
    2-octanol 556.37
    2-hexanone 1663.31
    octyl acetate 967.47
    limonene 887.23
    1,2-dimethoxyethane 2591.91
    ethyl orthosilicate 621.59
    tributyl phosphate 644.56
    diacetone alcohol 2125.9
    N,N-dimethylaniline 831.55
    acrylonitrile 1513.78
    aniline 1406.74
    1,3-propanediol 1034.52
    bromobenzene 2491.35
    dibromomethane 3647.68
    1,1,2,2-tetrachloroethane 4778.34
    2-methyl-cyclohexyl acetate 1321.99
    tetrabutyl urea 691.46
    diisobutyl methanol 640.77
    2-phenylethanol 1135.55
    styrene 956.2
    dioctyl adipate 1011.76
    dimethyl sulfate 958.33
    ethyl butyrate 1938.22
    methyl lactate 745.71
    butyl lactate 1094.42
    diethyl carbonate 1066.37
    propanediol butyl ether 1093.48
    triethyl orthoformate 1150.45
    p-tert-butyltoluene 520.61
    methyl 4-tert-butylbenzoate 1164.82
    morpholine 4295.34
    tert-butylamine 2118.36
    n-dodecanol 359.9
    dimethoxymethane 2457.84
    ethylene carbonate 1834.31
    cyrene 755.6
    2-ethoxyethyl acetate 2166.98
    2-ethylhexyl acetate 2260.38
    1,2,4-trichlorobenzene 2023.24
    4-methylpyridine 2972.92
    dibutyl ether 1510.79
    2,6-dimethyl-4-heptanol 640.77
    DEF 2692.96
    dimethyl isosorbide 2052.99
    tetrachloroethylene 2602.24
    eugenol 924.75
    triacetin 1621.2
    span 80 1122.42
    1,4-butanediol 362.14
    1,1-dichloroethane 4313.48
    2-methyl-1-pentanol 1059.14
    methyl formate 812.33
    2-methyl-1-butanol 1584.49
    n-decane 150.34
    butyronitrile 2378.48
    3,7-dimethyl-1-octanol 921.92
    1-chlorooctane 703.71
    1-chlorotetradecane 275.75
    n-nonane 149.03
    undecane 107.17
    tert-butylcyclohexane 286.62
    cyclooctane 223.34
    cyclopentanol 1714.83
    tetrahydropyran 5048.32
    tert-amyl methyl ether 2412.88
    2,5,8-trioxanonane 1952.04
    1-hexene 1186.49
    2-isopropoxyethanol 1202.99
    2,2,2-trifluoroethanol 416.65
    methyl butyrate 2210.0

    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