Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-propanoate

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  • Identifiers

    CAS number
    10411-93-5

    Molecular formula
    C13H24O2

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

  • Odor profile

    Fragrance
    Fruity 85.63%
    Woody 81.42%
    Herbal 51.94%
    Floral 47.92%
    Green 46.23%
    Pine 36.03%
    Sweet 35.77%
    Fresh 35.54%
    Balsamic 34.84%
    Dry 34.58%

     

    Flavor
    Green 52.75%
    Herbal 49.86%
    Fruity 44.66%
    Sweet 43.92%
    Woody 39.91%
    Bitter 38.71%
    Tropical 36.49%
    Fruit 34.0%
    Floral 33.61%
    Citrus 30.56%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    8.78 (weak base)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    254°C

    Flash point

    • 102.04 ˚C est.

  • Synonyms

    • p-t-Butylcyclohexyl propionate
    • 10411-93-5
    • 68797-70-6
    • (4-tert-butylcyclohexyl) propanoate
    • cis-4-tert-Butylcyclohexyl propionate
    • EINECS 272-311-1
    • 10411-95-7
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-propanoate
    • DTXSID50887505
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, propanoate
    • 4-tert-Butylcyclohexyl propionate
    • EINECS 233-882-2
    • EINECS 233-883-8
    • trans-4-tert-Butylcyclohexyl propionate
    • SCHEMBL16325497
    • QYJZYJNCDKAFJR-PHIMTYICSA-N
    • QYJZYJNCDKAFJR-UHFFFAOYSA-N
    • QYJZYJNCDKAFJR-XYPYZODXSA-N
    • (4-tert-Butylcyclohexyl)propanoate
    • DTXCID901026797
    • DTXSID301200173
    • DTXSID301209256
    • NS00051820
    • NS00085122
    • NS00090980
    • Propionic acid, 4-tert-butylcyclohexyl ester
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, propanoate, cis-
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, propanoate, trans-

  • Applications

    Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-propanoate (CAS 10411-93-5) is the propanoate ester of cyclohexanol bearing a tert-butyl substituent at the 4-position. In practical use, it is commonly evaluated as a fragrance ingredient/odorant and fixative in perfumery; it may be used in cosmetics and personal care as a fragrance note; it can serve as a solvent or processing aid in industrial manufacturing, coatings, inks, and cleaning formulations; it is employed as an intermediate in the synthesis of other aroma compounds; and it may function as a plasticizer for certain specialty polymers. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1434.11
    methanol 1343.1
    isopropanol 1728.85
    water 0.73
    ethyl acetate 2357.34
    n-propanol 1214.2
    acetone 2096.19
    n-butanol 1182.66
    acetonitrile 1633.56
    DMF 2024.41
    toluene 964.05
    isobutanol 1140.23
    1,4-dioxane 2276.27
    methyl acetate 1778.87
    THF 3419.42
    2-butanone 1756.51
    n-pentanol 694.91
    sec-butanol 1197.63
    n-hexane 286.03
    ethylene glycol 164.41
    NMP 1582.58
    cyclohexane 376.98
    DMSO 1138.96
    n-butyl acetate 1884.48
    n-octanol 601.19
    chloroform 4053.84
    n-propyl acetate 1141.99
    acetic acid 993.05
    dichloromethane 3186.12
    cyclohexanone 2276.46
    propylene glycol 409.89
    isopropyl acetate 1901.67
    DMAc 1677.41
    2-ethoxyethanol 820.21
    isopentanol 1259.23
    n-heptane 143.71
    ethyl formate 979.29
    1,2-dichloroethane 2063.21
    n-hexanol 1280.21
    2-methoxyethanol 1363.13
    isobutyl acetate 976.02
    tetrachloromethane 712.19
    n-pentyl acetate 945.37
    transcutol 3724.87
    n-heptanol 547.92
    ethylbenzene 539.34
    MIBK 1152.83
    2-propoxyethanol 1647.75
    tert-butanol 2335.6
    MTBE 2790.0
    2-butoxyethanol 836.36
    propionic acid 989.49
    o-xylene 633.02
    formic acid 226.55
    diethyl ether 1690.07
    m-xylene 794.28
    p-xylene 734.47
    chlorobenzene 1265.42
    dimethyl carbonate 548.57
    n-octane 85.74
    formamide 345.45
    cyclopentanone 2380.64
    2-pentanone 1562.46
    anisole 961.9
    cyclopentyl methyl ether 1706.54
    gamma-butyrolactone 2544.74
    1-methoxy-2-propanol 1449.13
    pyridine 1447.73
    3-pentanone 1162.43
    furfural 1672.98
    n-dodecane 66.34
    diethylene glycol 849.75
    diisopropyl ether 817.3
    tert-amyl alcohol 1615.49
    acetylacetone 1858.78
    n-hexadecane 78.79
    acetophenone 839.74
    methyl propionate 1410.2
    isopentyl acetate 1783.54
    trichloroethylene 3380.11
    n-nonanol 524.36
    cyclohexanol 1267.41
    benzyl alcohol 644.32
    2-ethylhexanol 738.32
    isooctanol 496.84
    dipropyl ether 913.32
    1,2-dichlorobenzene 1153.74
    ethyl lactate 447.73
    propylene carbonate 1611.99
    n-methylformamide 853.23
    2-pentanol 1013.38
    n-pentane 211.21
    1-propoxy-2-propanol 1432.41
    1-methoxy-2-propyl acetate 1770.29
    2-(2-methoxypropoxy) propanol 840.85
    mesitylene 556.98
    ε-caprolactone 2073.55
    p-cymene 370.81
    epichlorohydrin 2650.41
    1,1,1-trichloroethane 2642.91
    2-aminoethanol 486.0
    morpholine-4-carbaldehyde 1834.17
    sulfolane 2293.27
    2,2,4-trimethylpentane 151.5
    2-methyltetrahydrofuran 2482.39
    n-hexyl acetate 1438.26
    isooctane 148.23
    2-(2-butoxyethoxy)ethanol 1208.74
    sec-butyl acetate 1021.19
    tert-butyl acetate 1945.79
    decalin 210.82
    glycerin 431.77
    diglyme 1904.89
    acrylic acid 644.96
    isopropyl myristate 534.81
    n-butyric acid 1733.31
    acetyl acetate 1429.07
    di(2-ethylhexyl) phthalate 413.0
    ethyl propionate 1022.87
    nitromethane 1611.15
    1,2-diethoxyethane 1623.14
    benzonitrile 1051.38
    trioctyl phosphate 321.12
    1-bromopropane 1508.35
    gamma-valerolactone 2701.54
    n-decanol 375.74
    triethyl phosphate 391.57
    4-methyl-2-pentanol 740.24
    propionitrile 1352.29
    vinylene carbonate 1307.29
    1,1,2-trichlorotrifluoroethane 1430.75
    DMS 1004.64
    cumene 415.52
    2-octanol 451.2
    2-hexanone 1023.95
    octyl acetate 641.1
    limonene 580.47
    1,2-dimethoxyethane 1550.39
    ethyl orthosilicate 405.92
    tributyl phosphate 441.05
    diacetone alcohol 1408.93
    N,N-dimethylaniline 623.04
    acrylonitrile 1227.13
    aniline 983.12
    1,3-propanediol 731.46
    bromobenzene 1471.14
    dibromomethane 2282.23
    1,1,2,2-tetrachloroethane 3051.18
    2-methyl-cyclohexyl acetate 802.28
    tetrabutyl urea 466.47
    diisobutyl methanol 450.04
    2-phenylethanol 830.51
    styrene 647.91
    dioctyl adipate 642.27
    dimethyl sulfate 775.48
    ethyl butyrate 1082.51
    methyl lactate 595.78
    butyl lactate 727.92
    diethyl carbonate 644.54
    propanediol butyl ether 851.89
    triethyl orthoformate 682.66
    p-tert-butyltoluene 390.39
    methyl 4-tert-butylbenzoate 823.11
    morpholine 2404.75
    tert-butylamine 1692.22
    n-dodecanol 278.45
    dimethoxymethane 1386.99
    ethylene carbonate 1223.42
    cyrene 580.89
    2-ethoxyethyl acetate 1176.26
    2-ethylhexyl acetate 1315.92
    1,2,4-trichlorobenzene 1267.12
    4-methylpyridine 1816.21
    dibutyl ether 944.25
    2,6-dimethyl-4-heptanol 450.04
    DEF 1494.84
    dimethyl isosorbide 1375.97
    tetrachloroethylene 1750.6
    eugenol 666.12
    triacetin 1049.39
    span 80 772.58
    1,4-butanediol 312.56
    1,1-dichloroethane 2726.12
    2-methyl-1-pentanol 711.28
    methyl formate 666.66
    2-methyl-1-butanol 1031.92
    n-decane 121.46
    butyronitrile 1581.78
    3,7-dimethyl-1-octanol 687.51
    1-chlorooctane 509.18
    1-chlorotetradecane 203.14
    n-nonane 123.91
    undecane 87.18
    tert-butylcyclohexane 217.01
    cyclooctane 138.2
    cyclopentanol 1226.01
    tetrahydropyran 2388.01
    tert-amyl methyl ether 1495.73
    2,5,8-trioxanonane 1202.61
    1-hexene 805.45
    2-isopropoxyethanol 782.93
    2,2,2-trifluoroethanol 383.48
    methyl butyrate 1225.85

    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