Cycloheptanol, 2,6,6-trimethyl-, formate

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  • Identifiers

    CAS number
    33515-80-9

    Molecular formula
    C11H20O2

    SMILES
    C[C@H]1CCCC(C[C@H]1OC=O)(C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 74.94%
    Fruity 65.56%
    Woody 62.45%
    Mint 57.97%
    Floral 54.64%
    Fresh 50.16%
    Green 45.92%
    Spicy 43.99%
    Camphoreous 43.14%
    Sweet 38.55%

     

    Flavor
    Fruity 59.99%
    Herbal 56.71%
    Woody 43.44%
    Sweet 38.59%
    Green 37.06%
    Spicy 34.7%
    Minty 34.56%
    Camphor 33.82%
    Fruit 33.69%
    Earthy 32.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.8

    pKa est.
    7.4 (neutral)

    Molecular weight
    184.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    220°C

    Flash point

    • 83.46 ˚C est.

  • Synonyms

    • RS64K98Y91
    • UNII-RS64K98Y91
    • Cycloheptanol, 2,6,6-trimethyl-, formate
    • (1R,2S)-2,6,6-Trimethylcycloheptyl formate
    • Cycloheptanol, 2,6,6-trimethyl-, 1-formate
    • 33515-80-9
    • Aquamate

  • Applications

    Cycloheptanol, 2,6,6-trimethyl-, formate (CAS 33515-80-9) is a bulky formate ester derived from cycloheptanol with the 2,6,6-trimethyl substituent, used primarily as a fragrance ingredient and fixative in perfumery, providing a long-lasting aroma. It may also be employed in cosmetics and personal care formulations for scent. In industrial contexts, the ester serves as a synthetic intermediate for specialty chemicals and can function as a solvent or processing aid in coatings, inks, and adhesives, as well as cleaners. It may also be used as a solvent or processing aid in polymer and plastics formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1547.42
    methanol 1297.34
    isopropanol 1632.81
    water 0.93
    ethyl acetate 2130.97
    n-propanol 1457.97
    acetone 2099.18
    n-butanol 1179.28
    acetonitrile 1663.05
    DMF 1779.68
    toluene 710.5
    isobutanol 1168.51
    1,4-dioxane 2087.1
    methyl acetate 1736.6
    THF 3831.63
    2-butanone 1958.75
    n-pentanol 566.71
    sec-butanol 1208.3
    n-hexane 107.49
    ethylene glycol 220.89
    NMP 1473.54
    cyclohexane 234.53
    DMSO 1579.37
    n-butyl acetate 1360.11
    n-octanol 365.01
    chloroform 3884.85
    n-propyl acetate 944.27
    acetic acid 1068.67
    dichloromethane 3331.3
    cyclohexanone 2519.63
    propylene glycol 445.79
    isopropyl acetate 1311.7
    DMAc 970.43
    2-ethoxyethanol 681.57
    isopentanol 1045.57
    n-heptane 77.84
    ethyl formate 1097.68
    1,2-dichloroethane 2321.27
    n-hexanol 1146.89
    2-methoxyethanol 1395.71
    isobutyl acetate 616.27
    tetrachloromethane 515.3
    n-pentyl acetate 611.07
    transcutol 2446.01
    n-heptanol 377.48
    ethylbenzene 363.9
    MIBK 969.08
    2-propoxyethanol 1443.4
    tert-butanol 1762.2
    MTBE 1706.76
    2-butoxyethanol 594.67
    propionic acid 1206.83
    o-xylene 445.74
    formic acid 281.37
    diethyl ether 1332.36
    m-xylene 557.18
    p-xylene 480.53
    chlorobenzene 1189.8
    dimethyl carbonate 501.36
    n-octane 38.82
    formamide 409.09
    cyclopentanone 3065.96
    2-pentanone 1611.32
    anisole 751.73
    cyclopentyl methyl ether 1530.09
    gamma-butyrolactone 3317.85
    1-methoxy-2-propanol 1428.28
    pyridine 1566.04
    3-pentanone 1057.6
    furfural 1772.82
    n-dodecane 33.59
    diethylene glycol 817.23
    diisopropyl ether 431.47
    tert-amyl alcohol 1233.82
    acetylacetone 1542.47
    n-hexadecane 40.02
    acetophenone 660.24
    methyl propionate 1412.2
    isopentyl acetate 1138.4
    trichloroethylene 3780.92
    n-nonanol 303.8
    cyclohexanol 1132.34
    benzyl alcohol 522.55
    2-ethylhexanol 509.88
    isooctanol 310.68
    dipropyl ether 591.34
    1,2-dichlorobenzene 1020.77
    ethyl lactate 360.22
    propylene carbonate 1675.68
    n-methylformamide 1042.61
    2-pentanol 865.46
    n-pentane 114.01
    1-propoxy-2-propanol 1057.99
    1-methoxy-2-propyl acetate 1201.43
    2-(2-methoxypropoxy) propanol 553.71
    mesitylene 369.0
    ε-caprolactone 2058.05
    p-cymene 259.26
    epichlorohydrin 3245.42
    1,1,1-trichloroethane 2401.86
    2-aminoethanol 533.1
    morpholine-4-carbaldehyde 1458.17
    sulfolane 2798.79
    2,2,4-trimethylpentane 75.17
    2-methyltetrahydrofuran 2659.89
    n-hexyl acetate 938.29
    isooctane 79.25
    2-(2-butoxyethoxy)ethanol 809.52
    sec-butyl acetate 668.54
    tert-butyl acetate 1262.15
    decalin 104.45
    glycerin 460.09
    diglyme 1330.92
    acrylic acid 854.46
    isopropyl myristate 326.73
    n-butyric acid 1800.73
    acetyl acetate 1022.11
    di(2-ethylhexyl) phthalate 280.73
    ethyl propionate 817.52
    nitromethane 1858.95
    1,2-diethoxyethane 892.43
    benzonitrile 895.45
    trioctyl phosphate 229.66
    1-bromopropane 1504.17
    gamma-valerolactone 2849.39
    n-decanol 227.04
    triethyl phosphate 270.21
    4-methyl-2-pentanol 526.26
    propionitrile 1563.47
    vinylene carbonate 1278.17
    1,1,2-trichlorotrifluoroethane 1354.52
    DMS 739.62
    cumene 255.8
    2-octanol 283.17
    2-hexanone 842.4
    octyl acetate 399.43
    limonene 395.44
    1,2-dimethoxyethane 1247.0
    ethyl orthosilicate 254.65
    tributyl phosphate 293.05
    diacetone alcohol 1150.04
    N,N-dimethylaniline 400.6
    acrylonitrile 1590.45
    aniline 836.13
    1,3-propanediol 818.41
    bromobenzene 1296.43
    dibromomethane 2292.13
    1,1,2,2-tetrachloroethane 2875.29
    2-methyl-cyclohexyl acetate 550.35
    tetrabutyl urea 319.48
    diisobutyl methanol 314.82
    2-phenylethanol 665.92
    styrene 463.77
    dioctyl adipate 421.49
    dimethyl sulfate 714.56
    ethyl butyrate 749.27
    methyl lactate 567.31
    butyl lactate 488.39
    diethyl carbonate 463.1
    propanediol butyl ether 636.67
    triethyl orthoformate 431.54
    p-tert-butyltoluene 269.4
    methyl 4-tert-butylbenzoate 582.41
    morpholine 2351.4
    tert-butylamine 1036.0
    n-dodecanol 170.77
    dimethoxymethane 1178.04
    ethylene carbonate 1206.25
    cyrene 502.25
    2-ethoxyethyl acetate 798.97
    2-ethylhexyl acetate 816.82
    1,2,4-trichlorobenzene 1110.1
    4-methylpyridine 1562.4
    dibutyl ether 464.96
    2,6-dimethyl-4-heptanol 314.82
    DEF 1179.48
    dimethyl isosorbide 1070.03
    tetrachloroethylene 1646.03
    eugenol 523.24
    triacetin 688.47
    span 80 528.23
    1,4-butanediol 276.49
    1,1-dichloroethane 2767.44
    2-methyl-1-pentanol 521.94
    methyl formate 843.48
    2-methyl-1-butanol 917.74
    n-decane 57.35
    butyronitrile 1614.16
    3,7-dimethyl-1-octanol 419.93
    1-chlorooctane 298.15
    1-chlorotetradecane 112.18
    n-nonane 56.84
    undecane 42.72
    tert-butylcyclohexane 102.79
    cyclooctane 77.76
    cyclopentanol 1392.77
    tetrahydropyran 2574.99
    tert-amyl methyl ether 890.38
    2,5,8-trioxanonane 796.03
    1-hexene 434.64
    2-isopropoxyethanol 589.11
    2,2,2-trifluoroethanol 385.84
    methyl butyrate 1088.87

    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