3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, 1-formate

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  • Identifiers

    CAS number
    63649-51-4

    Molecular formula
    C12H20O2

    SMILES
    CC1=CCC(C(C1)(C)C)C(C)OC=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.78%
    Herbal 62.53%
    Fruity 56.06%
    Floral 54.86%
    Spicy 46.18%
    Dry 36.45%
    Sweet 35.51%
    Fresh 33.55%
    Citrus 33.01%
    Pine 32.89%

     

    Flavor
    Herbal 61.57%
    Fruity 59.59%
    Woody 54.22%
    Floral 51.75%
    Sweet 51.38%
    Citrus 44.51%
    Green 43.42%
    Tropical 41.79%
    Bitter 39.25%
    Lavender 35.87%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.1

    pKa est.
    8.37 (weak base)

    Molecular weight
    196.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    235°C

    Flash point

    • 105.13 ˚C est.

  • Synonyms

    • 63649-51-4
    • EINECS 264-381-7
    • 1-(2,2,4-Trimethyl-4-cyclohexenyl)ethyl formate
    • 3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, formate
    • DTXSID90886633
    • 3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, 1-formate
    • 3-Cyclohexene-1-methanol, .alpha.,4,6,6-tetramethyl-, 1-formate
    • RefChem:93591
    • DTXCID101025957
    • 1-(4,6,6-trimethylcyclohex-3-en-1-yl)ethyl formate
    • alpha,4,6,6-Tetramethylcyclohex-3-ene-1-methyl formate
    • SCHEMBL11460836
    • 3-Cyclohexene-1-methanol, .alpha.,4,6,6-tetramethyl-, formate
    • NS00013228
    • 1,5,5-trimethyl-4-(1-formyloxyethyl)-cyclohex-1-ene
    • 63649-51-4

  • Applications

    3-Cyclohexene-1-methanol, alpha,4,6,6-tetramethyl-, 1-formate (CAS 63649-51-4) is primarily used as an intermediate in organic synthesis, enabling construction of cyclohexane-derived frameworks. In fragrance chemistry it may be evaluated as an aroma intermediate or fixative; in polymers and coatings it can serve as a reactive intermediate or precursor for functionalized monomers and crosslinking; it can function as a processing solvent or dilution aid in formulation and manufacturing steps; and in pharmaceutical synthesis it is sometimes used as a building block for complex molecules under appropriate regulatory control.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 593.83
    methanol 633.21
    isopropanol 408.05
    water 1.45
    ethyl acetate 767.92
    n-propanol 482.69
    acetone 689.03
    n-butanol 387.82
    acetonitrile 681.5
    DMF 815.36
    toluene 442.18
    isobutanol 328.78
    1,4-dioxane 1246.56
    methyl acetate 604.3
    THF 1900.5
    2-butanone 564.29
    n-pentanol 178.94
    sec-butanol 297.14
    n-hexane 30.29
    ethylene glycol 82.89
    NMP 906.22
    cyclohexane 103.79
    DMSO 462.04
    n-butyl acetate 480.9
    n-octanol 151.12
    chloroform 1724.87
    n-propyl acetate 283.19
    acetic acid 510.28
    dichloromethane 1470.39
    cyclohexanone 1016.31
    propylene glycol 140.37
    isopropyl acetate 450.8
    DMAc 471.75
    2-ethoxyethanol 241.76
    isopentanol 315.99
    n-heptane 31.19
    ethyl formate 421.43
    1,2-dichloroethane 880.54
    n-hexanol 426.48
    2-methoxyethanol 613.31
    isobutyl acetate 215.13
    tetrachloromethane 219.97
    n-pentyl acetate 244.12
    transcutol 1242.23
    n-heptanol 148.51
    ethylbenzene 156.51
    MIBK 326.31
    2-propoxyethanol 611.11
    tert-butanol 476.93
    MTBE 447.17
    2-butoxyethanol 268.22
    propionic acid 415.7
    o-xylene 241.7
    formic acid 194.47
    diethyl ether 518.53
    m-xylene 338.47
    p-xylene 201.55
    chlorobenzene 571.32
    dimethyl carbonate 242.93
    n-octane 13.07
    formamide 257.75
    cyclopentanone 1261.84
    2-pentanone 512.91
    anisole 312.42
    cyclopentyl methyl ether 796.3
    gamma-butyrolactone 1513.43
    1-methoxy-2-propanol 509.43
    pyridine 739.28
    3-pentanone 374.72
    furfural 878.91
    n-dodecane 11.77
    diethylene glycol 372.19
    diisopropyl ether 159.43
    tert-amyl alcohol 311.53
    acetylacetone 588.86
    n-hexadecane 14.03
    acetophenone 278.77
    methyl propionate 544.77
    isopentyl acetate 425.97
    trichloroethylene 1653.93
    n-nonanol 130.7
    cyclohexanol 501.21
    benzyl alcohol 230.97
    2-ethylhexanol 204.94
    isooctanol 117.12
    dipropyl ether 227.97
    1,2-dichlorobenzene 450.5
    ethyl lactate 138.96
    propylene carbonate 736.14
    n-methylformamide 480.31
    2-pentanol 249.72
    n-pentane 40.29
    1-propoxy-2-propanol 409.17
    1-methoxy-2-propyl acetate 518.0
    2-(2-methoxypropoxy) propanol 266.78
    mesitylene 195.95
    ε-caprolactone 865.86
    p-cymene 128.97
    epichlorohydrin 1466.09
    1,1,1-trichloroethane 890.6
    2-aminoethanol 195.7
    morpholine-4-carbaldehyde 810.52
    sulfolane 1066.93
    2,2,4-trimethylpentane 27.16
    2-methyltetrahydrofuran 1221.68
    n-hexyl acetate 373.56
    isooctane 24.9
    2-(2-butoxyethoxy)ethanol 372.86
    sec-butyl acetate 223.05
    tert-butyl acetate 474.58
    decalin 38.15
    glycerin 174.68
    diglyme 633.84
    acrylic acid 347.3
    isopropyl myristate 136.18
    n-butyric acid 597.02
    acetyl acetate 480.0
    di(2-ethylhexyl) phthalate 134.11
    ethyl propionate 279.47
    nitromethane 854.72
    1,2-diethoxyethane 381.25
    benzonitrile 398.62
    trioctyl phosphate 101.81
    1-bromopropane 510.08
    gamma-valerolactone 1315.56
    n-decanol 94.5
    triethyl phosphate 132.76
    4-methyl-2-pentanol 159.9
    propionitrile 538.54
    vinylene carbonate 634.24
    1,1,2-trichlorotrifluoroethane 610.88
    DMS 339.24
    cumene 108.13
    2-octanol 100.38
    2-hexanone 252.67
    octyl acetate 174.87
    limonene 188.51
    1,2-dimethoxyethane 447.06
    ethyl orthosilicate 127.88
    tributyl phosphate 133.64
    diacetone alcohol 411.38
    N,N-dimethylaniline 184.39
    acrylonitrile 557.71
    aniline 451.28
    1,3-propanediol 313.42
    bromobenzene 622.64
    dibromomethane 935.65
    1,1,2,2-tetrachloroethane 1097.88
    2-methyl-cyclohexyl acetate 246.86
    tetrabutyl urea 144.28
    diisobutyl methanol 115.61
    2-phenylethanol 326.78
    styrene 185.16
    dioctyl adipate 188.15
    dimethyl sulfate 317.93
    ethyl butyrate 290.49
    methyl lactate 216.12
    butyl lactate 199.81
    diethyl carbonate 200.87
    propanediol butyl ether 243.32
    triethyl orthoformate 195.92
    p-tert-butyltoluene 132.15
    methyl 4-tert-butylbenzoate 272.57
    morpholine 1326.07
    tert-butylamine 301.73
    n-dodecanol 71.5
    dimethoxymethane 632.01
    ethylene carbonate 553.2
    cyrene 244.89
    2-ethoxyethyl acetate 369.32
    2-ethylhexyl acetate 324.4
    1,2,4-trichlorobenzene 513.78
    4-methylpyridine 795.82
    dibutyl ether 171.33
    2,6-dimethyl-4-heptanol 115.61
    DEF 475.12
    dimethyl isosorbide 553.39
    tetrachloroethylene 672.54
    eugenol 228.0
    triacetin 316.84
    span 80 239.65
    1,4-butanediol 85.36
    1,1-dichloroethane 954.25
    2-methyl-1-pentanol 164.16
    methyl formate 417.77
    2-methyl-1-butanol 286.33
    n-decane 21.12
    butyronitrile 550.59
    3,7-dimethyl-1-octanol 158.53
    1-chlorooctane 114.56
    1-chlorotetradecane 43.61
    n-nonane 19.75
    undecane 14.97
    tert-butylcyclohexane 36.33
    cyclooctane 31.1
    cyclopentanol 533.11
    tetrahydropyran 1236.52
    tert-amyl methyl ether 293.16
    2,5,8-trioxanonane 403.12
    1-hexene 123.07
    2-isopropoxyethanol 189.69
    2,2,2-trifluoroethanol 215.05
    methyl butyrate 340.34

    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