Tert-butyl cyclohexanecarboxylate

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  • Identifiers

    CAS number
    16537-05-6

    Molecular formula
    C11H20O2

    SMILES
    CC(C)(C)OC(=O)C1CCCCC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 68.28%
    Herbal 51.2%
    Floral 40.18%
    Woody 38.86%
    Mint 34.98%
    Apple 32.26%
    Musk 27.45%
    Green 26.94%
    Fresh 26.3%
    Camphoreous 25.83%

     

    Flavor
    Fruity 69.38%
    Fruit 41.92%
    Herbal 41.53%
    Sweet 39.14%
    Bitter 34.57%
    Tropical 33.92%
    Pineapple 32.62%
    Green 31.57%
    Berry 29.12%
    Citrus 27.4%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.11 (weak base)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    216°C

    Flash point

    • 85.06 ˚C est.

  • Synonyms

    • tert-butyl cyclohexanecarboxylate
    • RefChem:894645
    • 838-541-7
    • 16537-05-6
    • Cyclohexanecarboxylic acid, 1,1-dimethylethyl ester
    • cyclohexanecarboxylic acid tert-butyl ester
    • MFCD11976277
    • SCHEMBL1409272
    • SCHEMBL5233094
    • SCHEMBL5837950
    • SCHEMBL27542278
    • DTXSID30473485
    • tert-Butyl 4-cyclohexanecarboxylate
    • AKOS013212039
    • cyclohexanecarboxylic acid t-butyl ester
    • SY343622
    • CS-0259823
    • G31121
    • EN300-7426843
    • 16537-05-6

  • Applications

    Tert-butyl cyclohexanecarboxylate (CAS 16537-05-6) is typically used as a synthetic intermediate in organic synthesis; it may serve as a fragrance ingredient and/or fixative in perfumery; it can be used in cosmetics and personal care formulations as an intermediate or processing aid; it can function as a processing additive or modifier in coatings, inks, and plastics to influence material properties; and it is employed as a building block in industrial manufacturing for the preparation of downstream chemical products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 493.96
    methanol 531.91
    isopropanol 709.35
    water 1.82
    ethyl acetate 490.7
    n-propanol 589.55
    acetone 698.87
    n-butanol 615.63
    acetonitrile 456.35
    DMF 942.34
    toluene 602.4
    isobutanol 630.12
    1,4-dioxane 924.88
    methyl acetate 491.32
    THF 1530.18
    2-butanone 664.34
    n-pentanol 472.08
    sec-butanol 769.19
    n-hexane 447.37
    ethylene glycol 116.63
    NMP 1222.15
    cyclohexane 672.24
    DMSO 544.25
    n-butyl acetate 736.34
    n-octanol 636.28
    chloroform 3659.43
    n-propyl acetate 407.15
    acetic acid 716.72
    dichloromethane 1804.8
    cyclohexanone 1436.34
    propylene glycol 306.47
    isopropyl acetate 424.5
    DMAc 933.55
    2-ethoxyethanol 300.8
    isopentanol 639.61
    n-heptane 276.11
    ethyl formate 411.11
    1,2-dichloroethane 874.44
    n-hexanol 943.42
    2-methoxyethanol 535.8
    isobutyl acetate 388.6
    tetrachloromethane 536.02
    n-pentyl acetate 534.71
    transcutol 979.21
    n-heptanol 482.41
    ethylbenzene 479.44
    MIBK 469.37
    2-propoxyethanol 738.5
    tert-butanol 994.09
    MTBE 745.95
    2-butoxyethanol 475.82
    propionic acid 647.93
    o-xylene 458.55
    formic acid 167.69
    diethyl ether 424.73
    m-xylene 463.19
    p-xylene 658.1
    chlorobenzene 920.38
    dimethyl carbonate 231.56
    n-octane 142.65
    formamide 150.83
    cyclopentanone 1317.53
    2-pentanone 567.0
    anisole 551.18
    cyclopentyl methyl ether 853.72
    gamma-butyrolactone 1345.01
    1-methoxy-2-propanol 567.39
    pyridine 1031.94
    3-pentanone 465.12
    furfural 1102.2
    n-dodecane 129.38
    diethylene glycol 397.64
    diisopropyl ether 275.44
    tert-amyl alcohol 893.33
    acetylacetone 600.32
    n-hexadecane 145.49
    acetophenone 564.38
    methyl propionate 429.46
    isopentyl acetate 755.65
    trichloroethylene 2078.04
    n-nonanol 520.52
    cyclohexanol 1048.6
    benzyl alcohol 490.12
    2-ethylhexanol 614.66
    isooctanol 411.03
    dipropyl ether 476.44
    1,2-dichlorobenzene 882.8
    ethyl lactate 297.35
    propylene carbonate 1035.82
    n-methylformamide 363.62
    2-pentanol 576.1
    n-pentane 288.7
    1-propoxy-2-propanol 671.67
    1-methoxy-2-propyl acetate 591.74
    2-(2-methoxypropoxy) propanol 559.53
    mesitylene 373.44
    ε-caprolactone 1200.43
    p-cymene 372.06
    epichlorohydrin 1083.42
    1,1,1-trichloroethane 1416.51
    2-aminoethanol 275.9
    morpholine-4-carbaldehyde 896.72
    sulfolane 1508.2
    2,2,4-trimethylpentane 175.03
    2-methyltetrahydrofuran 1160.23
    n-hexyl acetate 973.23
    isooctane 142.63
    2-(2-butoxyethoxy)ethanol 628.42
    sec-butyl acetate 354.55
    tert-butyl acetate 533.87
    decalin 303.07
    glycerin 338.17
    diglyme 829.4
    acrylic acid 548.44
    isopropyl myristate 431.28
    n-butyric acid 917.64
    acetyl acetate 424.5
    di(2-ethylhexyl) phthalate 389.89
    ethyl propionate 386.54
    nitromethane 667.85
    1,2-diethoxyethane 441.47
    benzonitrile 769.73
    trioctyl phosphate 310.49
    1-bromopropane 821.62
    gamma-valerolactone 1361.06
    n-decanol 393.66
    triethyl phosphate 305.47
    4-methyl-2-pentanol 400.6
    propionitrile 562.54
    vinylene carbonate 902.05
    1,1,2-trichlorotrifluoroethane 968.51
    DMS 548.47
    cumene 375.7
    2-octanol 473.19
    2-hexanone 513.47
    octyl acetate 533.52
    limonene 544.44
    1,2-dimethoxyethane 658.33
    ethyl orthosilicate 289.77
    tributyl phosphate 366.76
    diacetone alcohol 569.76
    N,N-dimethylaniline 458.25
    acrylonitrile 610.46
    aniline 583.41
    1,3-propanediol 397.94
    bromobenzene 1042.73
    dibromomethane 1523.18
    1,1,2,2-tetrachloroethane 2160.28
    2-methyl-cyclohexyl acetate 554.56
    tetrabutyl urea 451.06
    diisobutyl methanol 373.61
    2-phenylethanol 605.11
    styrene 529.05
    dioctyl adipate 542.8
    dimethyl sulfate 385.56
    ethyl butyrate 486.27
    methyl lactate 346.75
    butyl lactate 507.49
    diethyl carbonate 381.94
    propanediol butyl ether 614.66
    triethyl orthoformate 395.39
    p-tert-butyltoluene 378.69
    methyl 4-tert-butylbenzoate 649.69
    morpholine 983.0
    tert-butylamine 759.11
    n-dodecanol 324.06
    dimethoxymethane 446.93
    ethylene carbonate 750.79
    cyrene 478.0
    2-ethoxyethyl acetate 455.31
    2-ethylhexyl acetate 627.53
    1,2,4-trichlorobenzene 996.41
    4-methylpyridine 1102.47
    dibutyl ether 561.19
    2,6-dimethyl-4-heptanol 373.61
    DEF 555.28
    dimethyl isosorbide 858.94
    tetrachloroethylene 1225.35
    eugenol 547.67
    triacetin 659.35
    span 80 698.83
    1,4-butanediol 200.89
    1,1-dichloroethane 1264.12
    2-methyl-1-pentanol 496.33
    methyl formate 326.0
    2-methyl-1-butanol 617.43
    n-decane 197.73
    butyronitrile 708.34
    3,7-dimethyl-1-octanol 592.77
    1-chlorooctane 510.83
    1-chlorotetradecane 259.56
    n-nonane 209.55
    undecane 154.1
    tert-butylcyclohexane 271.84
    cyclooctane 241.21
    cyclopentanol 1053.36
    tetrahydropyran 1181.74
    tert-amyl methyl ether 581.23
    2,5,8-trioxanonane 664.4
    1-hexene 724.54
    2-isopropoxyethanol 294.72
    2,2,2-trifluoroethanol 260.61
    methyl butyrate 545.47

    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