Cyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetate

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  • Identifiers

    CAS number
    5441-56-5

    Molecular formula
    C13H24O2

    SMILES
    CCC(C)(C)C1CCC(CC1)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 85.71%
    Fruity 67.61%
    Floral 67.52%
    Herbal 58.09%
    Sweet 54.86%
    Fresh 51.4%
    Green 45.56%
    Spicy 44.54%
    Balsamic 43.08%
    Pine 41.95%

     

    Flavor
    Woody 58.93%
    Sweet 51.87%
    Herbal 51.65%
    Green 44.6%
    Camphor 31.61%
    Citrus 31.28%
    Tropical 30.32%
    Floral 29.81%
    Fresh 29.52%
    Pine 29.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    9.12 (weak base)

    Molecular weight
    212.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    260°C

    Flash point

    • 105.85 ˚C est.

  • Synonyms

    • 5441-56-5
    • 4-(1,1-Dimethyl-1-propyl)cyclohexyl acetate
    • EINECS 226-631-3
    • NSC 21166
    • Cyclohexanol, 4-(1,1-dimethylpropyl)-, acetate
    • Cyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetate
    • DTXSID10863542
    • RefChem:129630
    • DTXCID20812142
    • 4-tert-Pentylcyclohexyl acetate
    • 4-tert-Amylcyclohexylacetate
    • 4-(2-methylbutan-2-yl)cyclohexyl acetate
    • [4-(2-methylbutan-2-yl)cyclohexyl] acetate
    • SCHEMBL113594
    • 4-tert-amyl cyclohexyl acetate
    • 4-tert.-pentylcyclohexyl acetate
    • NSC21166
    • NSC-21166
    • DS-010684
    • NS00043741
    • Cyclohexanol,4-(1,1-dimethylpropyl)-, 1-acetate
    • 5441-56-5

  • Applications

    Cyclohexanol, 4-(1,1-dimethylpropyl)-, 1-acetate (CAS 5441-56-5) is an ester that is commonly used in perfumery and cosmetics as a fragrance ingredient and odorant with potential fixative properties; it can function as a solvent or processing aid in coatings, inks, and cleaning formulations in industrial manufacturing; as an organic synthesis intermediate, it supports the preparation of fragrance- and polymer-related compounds; it may act as a plasticizer or processing aid in polymer formulations; it can serve as a solvent carrier in adhesives and formulation blends; and it may be evaluated for use in household products that require a bulky ester fragrance solvent.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1568.87
    methanol 1399.57
    isopropanol 1747.46
    water 0.69
    ethyl acetate 2556.67
    n-propanol 1484.74
    acetone 2586.8
    n-butanol 1274.16
    acetonitrile 1723.1
    DMF 2902.76
    toluene 1145.04
    isobutanol 1185.55
    1,4-dioxane 2751.05
    methyl acetate 2055.06
    THF 4282.73
    2-butanone 2255.88
    n-pentanol 670.38
    sec-butanol 1210.91
    n-hexane 239.32
    ethylene glycol 214.58
    NMP 2006.37
    cyclohexane 296.68
    DMSO 1988.27
    n-butyl acetate 1499.63
    n-octanol 435.87
    chloroform 4128.87
    n-propyl acetate 1066.56
    acetic acid 812.42
    dichloromethane 3413.69
    cyclohexanone 2659.04
    propylene glycol 459.45
    isopropyl acetate 1925.93
    DMAc 2159.53
    2-ethoxyethanol 957.69
    isopentanol 1227.41
    n-heptane 85.02
    ethyl formate 901.85
    1,2-dichloroethane 2660.62
    n-hexanol 1030.15
    2-methoxyethanol 1701.25
    isobutyl acetate 827.03
    tetrachloromethane 677.92
    n-pentyl acetate 759.27
    transcutol 4823.19
    n-heptanol 391.19
    ethylbenzene 505.62
    MIBK 1222.12
    2-propoxyethanol 1663.33
    tert-butanol 2273.99
    MTBE 3276.83
    2-butoxyethanol 706.77
    propionic acid 1091.61
    o-xylene 656.68
    formic acid 232.91
    diethyl ether 2312.44
    m-xylene 878.75
    p-xylene 633.31
    chlorobenzene 1439.54
    dimethyl carbonate 709.77
    n-octane 46.92
    formamide 472.29
    cyclopentanone 3005.06
    2-pentanone 1829.35
    anisole 1080.23
    cyclopentyl methyl ether 2360.45
    gamma-butyrolactone 2968.03
    1-methoxy-2-propanol 1794.4
    pyridine 1643.77
    3-pentanone 1512.2
    furfural 1817.97
    n-dodecane 34.75
    diethylene glycol 942.46
    diisopropyl ether 873.28
    tert-amyl alcohol 1626.47
    acetylacetone 2054.69
    n-hexadecane 42.48
    acetophenone 844.76
    methyl propionate 1822.4
    isopentyl acetate 1423.2
    trichloroethylene 3924.02
    n-nonanol 381.3
    cyclohexanol 1294.91
    benzyl alcohol 621.83
    2-ethylhexanol 572.89
    isooctanol 356.85
    dipropyl ether 794.06
    1,2-dichlorobenzene 1216.9
    ethyl lactate 411.91
    propylene carbonate 1498.3
    n-methylformamide 1279.55
    2-pentanol 966.12
    n-pentane 180.96
    1-propoxy-2-propanol 1244.96
    1-methoxy-2-propyl acetate 1776.43
    2-(2-methoxypropoxy) propanol 848.43
    mesitylene 541.35
    ε-caprolactone 2242.15
    p-cymene 279.66
    epichlorohydrin 3446.52
    1,1,1-trichloroethane 2870.07
    2-aminoethanol 581.37
    morpholine-4-carbaldehyde 2269.45
    sulfolane 3185.11
    2,2,4-trimethylpentane 119.59
    2-methyltetrahydrofuran 3154.26
    n-hexyl acetate 1174.36
    isooctane 110.98
    2-(2-butoxyethoxy)ethanol 1220.36
    sec-butyl acetate 1000.58
    tert-butyl acetate 2131.97
    decalin 164.11
    glycerin 505.93
    diglyme 2096.12
    acrylic acid 693.42
    isopropyl myristate 420.57
    n-butyric acid 1554.41
    acetyl acetate 1343.42
    di(2-ethylhexyl) phthalate 334.85
    ethyl propionate 1064.09
    nitromethane 1877.85
    1,2-diethoxyethane 1705.33
    benzonitrile 973.48
    trioctyl phosphate 253.82
    1-bromopropane 1738.46
    gamma-valerolactone 3360.73
    n-decanol 271.29
    triethyl phosphate 365.69
    4-methyl-2-pentanol 633.44
    propionitrile 1486.04
    vinylene carbonate 1210.69
    1,1,2-trichlorotrifluoroethane 1676.88
    DMS 1059.54
    cumene 360.21
    2-octanol 309.61
    2-hexanone 1015.72
    octyl acetate 526.07
    limonene 453.48
    1,2-dimethoxyethane 1783.79
    ethyl orthosilicate 371.86
    tributyl phosphate 372.54
    diacetone alcohol 1611.61
    N,N-dimethylaniline 648.75
    acrylonitrile 1393.24
    aniline 1262.01
    1,3-propanediol 799.29
    bromobenzene 1671.27
    dibromomethane 2517.01
    1,1,2,2-tetrachloroethane 3605.94
    2-methyl-cyclohexyl acetate 682.51
    tetrabutyl urea 417.0
    diisobutyl methanol 337.0
    2-phenylethanol 737.62
    styrene 647.39
    dioctyl adipate 555.94
    dimethyl sulfate 1096.18
    ethyl butyrate 862.02
    methyl lactate 666.4
    butyl lactate 604.36
    diethyl carbonate 558.4
    propanediol butyl ether 794.74
    triethyl orthoformate 583.33
    p-tert-butyltoluene 302.27
    methyl 4-tert-butylbenzoate 765.83
    morpholine 3298.95
    tert-butylamine 1567.65
    n-dodecanol 199.15
    dimethoxymethane 2080.59
    ethylene carbonate 1205.72
    cyrene 611.13
    2-ethoxyethyl acetate 1142.35
    2-ethylhexyl acetate 1087.38
    1,2,4-trichlorobenzene 1410.7
    4-methylpyridine 2030.03
    dibutyl ether 773.79
    2,6-dimethyl-4-heptanol 337.0
    DEF 1857.01
    dimethyl isosorbide 1445.9
    tetrachloroethylene 1961.59
    eugenol 617.06
    triacetin 1006.36
    span 80 699.52
    1,4-butanediol 290.49
    1,1-dichloroethane 3156.91
    2-methyl-1-pentanol 680.53
    methyl formate 842.41
    2-methyl-1-butanol 1068.88
    n-decane 66.66
    butyronitrile 1518.95
    3,7-dimethyl-1-octanol 520.0
    1-chlorooctane 377.83
    1-chlorotetradecane 132.95
    n-nonane 68.73
    undecane 46.19
    tert-butylcyclohexane 167.05
    cyclooctane 105.79
    cyclopentanol 1318.89
    tetrahydropyran 3099.56
    tert-amyl methyl ether 1788.06
    2,5,8-trioxanonane 1280.87
    1-hexene 748.12
    2-isopropoxyethanol 812.9
    2,2,2-trifluoroethanol 424.72
    methyl butyrate 1225.63

    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