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

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  • Identifiers

    CAS number
    68039-42-9

    Molecular formula
    C11H20O2

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

    Safety labels

  • Odor profile

    Fragrance
    Woody 85.68%
    Green 67.03%
    Herbal 64.55%
    Floral 53.8%
    Fresh 49.91%
    Spicy 45.39%
    Fruity 43.14%
    Camphoreous 41.55%
    Pine 41.28%
    Dry 39.88%

     

    Flavor
    Green 66.35%
    Herbal 50.72%
    Fruity 41.22%
    Bitter 39.48%
    Woody 34.98%
    Floral 34.89%
    Sweet 32.51%
    Fresh 31.92%
    Earthy 31.26%
    Citrus 28.61%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.4

    pKa est.
    7.76 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    227°C

    Flash point

    • 90.03 ˚C est.

  • Synonyms

    • 4-t-Butylcyclohexyl formate
    • EINECS 268-258-9
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, formate
    • Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-formate
    • DTXSID10867449
    • NSC 21826
    • RefChem:580670
    • DTXCID40815635
    • 68039-42-9
    • 4-(1,1-Dimethylethyl)cyclohexyl formate
    • p-t-Butylcyclohexyl formate
    • 4-tert-butylcyclohexyl formate
    • SCHEMBL503730
    • SCHEMBL813577
    • (4-tert-Butylcyclohexyl)formate
    • ZIIKTNCFALFPNK-UHFFFAOYSA-N
    • NSC21826
    • NSC-21826
    • P-TERT-BUTYLCYCLOHEXYL FORMATE
    • Cyclohexanol,1-dimethylethyl)-, formate
    • NS00063157
    • 68039-42-9

  • Applications

    Cyclohexanol, 4-(1,1-dimethylethyl)-, 1-formate (CAS 68039-42-9) is the formate ester of cyclohexanol and is best known as a fragrance ingredient and odorant in perfumery, with additional use as a fixative in fragrance formulations. It also serves as a solvent or processing aid in cosmetics and personal care products, as a solvent in coatings and inks in industrial manufacturing, and as an intermediate in organic synthesis for chemical manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 872.11
    methanol 732.98
    isopropanol 705.59
    water 1.4
    ethyl acetate 1804.25
    n-propanol 732.44
    acetone 1461.44
    n-butanol 684.08
    acetonitrile 879.01
    DMF 1472.69
    toluene 623.4
    isobutanol 524.16
    1,4-dioxane 1506.7
    methyl acetate 1285.53
    THF 3039.4
    2-butanone 1208.76
    n-pentanol 305.71
    sec-butanol 506.37
    n-hexane 83.33
    ethylene glycol 158.98
    NMP 1218.73
    cyclohexane 162.29
    DMSO 967.93
    n-butyl acetate 931.38
    n-octanol 199.39
    chloroform 2575.39
    n-propyl acetate 678.11
    acetic acid 802.28
    dichloromethane 2139.18
    cyclohexanone 1554.94
    propylene glycol 239.18
    isopropyl acetate 1352.78
    DMAc 1050.26
    2-ethoxyethanol 550.34
    isopentanol 604.57
    n-heptane 47.3
    ethyl formate 636.58
    1,2-dichloroethane 1719.86
    n-hexanol 550.68
    2-methoxyethanol 1114.21
    isobutyl acetate 514.4
    tetrachloromethane 458.04
    n-pentyl acetate 426.59
    transcutol 2553.74
    n-heptanol 206.93
    ethylbenzene 267.9
    MIBK 787.7
    2-propoxyethanol 1044.58
    tert-butanol 1012.66
    MTBE 1275.85
    2-butoxyethanol 446.57
    propionic acid 755.44
    o-xylene 365.86
    formic acid 308.41
    diethyl ether 1259.6
    m-xylene 516.24
    p-xylene 336.97
    chlorobenzene 906.1
    dimethyl carbonate 541.3
    n-octane 23.16
    formamide 493.52
    cyclopentanone 2095.12
    2-pentanone 1221.6
    anisole 604.96
    cyclopentyl methyl ether 1455.06
    gamma-butyrolactone 2316.73
    1-methoxy-2-propanol 1038.33
    pyridine 1053.93
    3-pentanone 908.3
    furfural 1351.67
    n-dodecane 17.48
    diethylene glycol 665.11
    diisopropyl ether 480.85
    tert-amyl alcohol 666.91
    acetylacetone 1489.08
    n-hexadecane 21.06
    acetophenone 521.85
    methyl propionate 1216.62
    isopentyl acetate 858.34
    trichloroethylene 3043.01
    n-nonanol 179.2
    cyclohexanol 671.73
    benzyl alcohol 358.86
    2-ethylhexanol 292.44
    isooctanol 177.94
    dipropyl ether 445.19
    1,2-dichlorobenzene 795.68
    ethyl lactate 302.79
    propylene carbonate 1244.99
    n-methylformamide 873.38
    2-pentanol 509.16
    n-pentane 85.23
    1-propoxy-2-propanol 744.98
    1-methoxy-2-propyl acetate 1279.64
    2-(2-methoxypropoxy) propanol 502.04
    mesitylene 333.99
    ε-caprolactone 1400.62
    p-cymene 180.28
    epichlorohydrin 2515.8
    1,1,1-trichloroethane 1979.15
    2-aminoethanol 345.78
    morpholine-4-carbaldehyde 1322.79
    sulfolane 1998.45
    2,2,4-trimethylpentane 62.09
    2-methyltetrahydrofuran 1871.68
    n-hexyl acetate 623.88
    isooctane 64.54
    2-(2-butoxyethoxy)ethanol 683.59
    sec-butyl acetate 602.34
    tert-butyl acetate 1423.14
    decalin 76.66
    glycerin 327.41
    diglyme 1214.9
    acrylic acid 589.65
    isopropyl myristate 231.18
    n-butyric acid 1152.21
    acetyl acetate 1128.03
    di(2-ethylhexyl) phthalate 199.38
    ethyl propionate 681.45
    nitromethane 1542.34
    1,2-diethoxyethane 850.86
    benzonitrile 534.9
    trioctyl phosphate 147.66
    1-bromopropane 944.93
    gamma-valerolactone 2145.79
    n-decanol 131.12
    triethyl phosphate 255.62
    4-methyl-2-pentanol 353.74
    propionitrile 798.31
    vinylene carbonate 1018.02
    1,1,2-trichlorotrifluoroethane 1209.65
    DMS 683.52
    cumene 187.78
    2-octanol 141.54
    2-hexanone 531.64
    octyl acetate 276.71
    limonene 264.23
    1,2-dimethoxyethane 903.71
    ethyl orthosilicate 259.74
    tributyl phosphate 224.13
    diacetone alcohol 1016.16
    N,N-dimethylaniline 357.59
    acrylonitrile 849.6
    aniline 701.96
    1,3-propanediol 544.46
    bromobenzene 1019.45
    dibromomethane 1388.14
    1,1,2,2-tetrachloroethane 2321.69
    2-methyl-cyclohexyl acetate 439.66
    tetrabutyl urea 222.75
    diisobutyl methanol 213.22
    2-phenylethanol 471.32
    styrene 325.77
    dioctyl adipate 317.15
    dimethyl sulfate 745.88
    ethyl butyrate 582.14
    methyl lactate 485.98
    butyl lactate 356.78
    diethyl carbonate 387.18
    propanediol butyl ether 383.68
    triethyl orthoformate 403.98
    p-tert-butyltoluene 201.57
    methyl 4-tert-butylbenzoate 469.58
    morpholine 1723.17
    tert-butylamine 646.0
    n-dodecanol 96.92
    dimethoxymethane 1185.52
    ethylene carbonate 941.86
    cyrene 393.5
    2-ethoxyethyl acetate 710.95
    2-ethylhexyl acetate 633.19
    1,2,4-trichlorobenzene 895.41
    4-methylpyridine 1152.88
    dibutyl ether 334.7
    2,6-dimethyl-4-heptanol 213.22
    DEF 1047.36
    dimethyl isosorbide 978.81
    tetrachloroethylene 1431.48
    eugenol 376.42
    triacetin 600.98
    span 80 392.1
    1,4-butanediol 156.38
    1,1-dichloroethane 1954.68
    2-methyl-1-pentanol 286.68
    methyl formate 641.91
    2-methyl-1-butanol 511.14
    n-decane 32.06
    butyronitrile 811.26
    3,7-dimethyl-1-octanol 256.2
    1-chlorooctane 181.4
    1-chlorotetradecane 63.75
    n-nonane 31.4
    undecane 22.89
    tert-butylcyclohexane 79.19
    cyclooctane 59.54
    cyclopentanol 734.86
    tetrahydropyran 1760.25
    tert-amyl methyl ether 802.48
    2,5,8-trioxanonane 718.01
    1-hexene 283.25
    2-isopropoxyethanol 436.58
    2,2,2-trifluoroethanol 443.06
    methyl butyrate 769.48

    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