Bicyclo[3.3.1]nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-

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  • Identifiers

    CAS number
    68845-00-1

    Molecular formula
    C15H26O

    SMILES
    CCOC1(CCC2C(=C)C1CCC2(C)C)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Woody 88.8%
    Amber 58.78%
    Cedar 55.48%
    Dry 50.15%
    Camphoreous 46.05%
    Spicy 42.36%
    Earthy 41.43%
    Tobacco 39.9%
    Pine 39.43%
    Vetiver 38.74%

     

    Flavor
    Woody 49.62%
    Sweet 46.45%
    Green 42.62%
    Pine 41.35%
    Herbal 37.19%
    Camphor 35.6%
    Wood 31.63%
    Earthy 30.77%
    Dry 29.46%
    Fresh 27.73%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.39 (weak base)

    Molecular weight
    222.37 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    267°C

    Flash point

    • 102.87 ˚C est.

  • Synonyms

    • 68845-00-1
    • 2-Ethoxy-2,6,6-trimethyl-9-methylenebicyclo[3.3.1]nonane
    • EINECS 272-447-1
    • 2-Ethoxy-9-methylene-2,6,6-trimethylbicyclo(3.3.1)nonane
    • DTXSID4052421
    • 2-Ethoxy-2,6,6-trimethyl-9-methylenebicyclo(3.3.1)nonane
    • Bicyclo(3.3.1)nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-
    • Bicyclo[3.3.1]nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-
    • 2-ethoxy-2,6,6-trimethyl-9-methylidenebicyclo[3.3.1]nonane
    • woody nonane
    • SCHEMBL757138
    • DTXCID1030993
    • NS00012366
    • 2Ethoxy-9-methylene-2,6,6-trimethyl-bicyclo[3.3.1]nonane
    • 2-Ethoxy-9-methylene-2,6,6-trimethyl-bicyclo[3.3.1]nonane
    • Bicyclo3.3.1nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-
    • 272-447-1
    • Boisiris

  • Applications

    Chemical name: Bicyclo[3.3.1]nonane, 2-ethoxy-2,6,6-trimethyl-9-methylene-; CAS number: 68845-00-1. In industrial contexts, this bicyclic ether derivative is typically evaluated as a synthetic building block and intermediate for further transformations, with potential applications in fragrance chemistry as a scaffold for aroma compounds; as a rigid alicyclic framework useful in specialty polymers and coatings; as a precursor in pharmaceutical and agrochemical research for medicinal chemistry scaffolds; and as a component in electronic materials research where non-polar, compact cyclic structures can be used in coatings or dielectric formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 974.55
    methanol 952.69
    isopropanol 861.54
    water 2.07
    ethyl acetate 1581.68
    n-propanol 1014.26
    acetone 1092.4
    n-butanol 1002.92
    acetonitrile 1292.85
    DMF 1059.53
    toluene 2104.69
    isobutanol 876.15
    1,4-dioxane 2958.31
    methyl acetate 1168.4
    THF 3646.67
    2-butanone 1083.19
    n-pentanol 481.24
    sec-butanol 771.57
    n-hexane 305.09
    ethylene glycol 106.45
    NMP 1278.97
    cyclohexane 1106.41
    DMSO 551.28
    n-butyl acetate 1702.16
    n-octanol 549.39
    chloroform 4519.62
    n-propyl acetate 698.77
    acetic acid 819.0
    dichloromethane 3558.33
    cyclohexanone 2389.89
    propylene glycol 184.02
    isopropyl acetate 1172.5
    DMAc 899.1
    2-ethoxyethanol 448.94
    isopentanol 947.41
    n-heptane 412.56
    ethyl formate 829.89
    1,2-dichloroethane 1771.92
    n-hexanol 1382.86
    2-methoxyethanol 953.05
    isobutyl acetate 598.23
    tetrachloromethane 955.07
    n-pentyl acetate 945.76
    transcutol 2593.04
    n-heptanol 550.44
    ethylbenzene 656.87
    MIBK 774.35
    2-propoxyethanol 1315.91
    tert-butanol 1003.77
    MTBE 1380.56
    2-butoxyethanol 660.95
    propionic acid 720.6
    o-xylene 946.23
    formic acid 225.77
    diethyl ether 1665.31
    m-xylene 1184.49
    p-xylene 838.85
    chlorobenzene 1915.27
    dimethyl carbonate 461.07
    n-octane 123.0
    formamide 285.88
    cyclopentanone 1900.32
    2-pentanone 987.37
    anisole 835.49
    cyclopentyl methyl ether 2074.07
    gamma-butyrolactone 2088.67
    1-methoxy-2-propanol 770.05
    pyridine 2250.11
    3-pentanone 900.14
    furfural 1575.63
    n-dodecane 82.24
    diethylene glycol 607.28
    diisopropyl ether 636.76
    tert-amyl alcohol 767.01
    acetylacetone 1098.43
    n-hexadecane 98.97
    acetophenone 676.15
    methyl propionate 1017.18
    isopentyl acetate 1490.77
    trichloroethylene 3227.26
    n-nonanol 462.87
    cyclohexanol 1446.82
    benzyl alcohol 586.82
    2-ethylhexanol 836.13
    isooctanol 459.12
    dipropyl ether 1083.19
    1,2-dichlorobenzene 1373.26
    ethyl lactate 257.56
    propylene carbonate 1336.48
    n-methylformamide 598.87
    2-pentanol 682.01
    n-pentane 412.93
    1-propoxy-2-propanol 1035.18
    1-methoxy-2-propyl acetate 1265.91
    2-(2-methoxypropoxy) propanol 598.38
    mesitylene 703.44
    ε-caprolactone 2002.45
    p-cymene 547.06
    epichlorohydrin 2176.42
    1,1,1-trichloroethane 2071.83
    2-aminoethanol 304.36
    morpholine-4-carbaldehyde 1589.99
    sulfolane 1392.64
    2,2,4-trimethylpentane 176.84
    2-methyltetrahydrofuran 2881.77
    n-hexyl acetate 1246.58
    isooctane 152.02
    2-(2-butoxyethoxy)ethanol 846.87
    sec-butyl acetate 579.28
    tert-butyl acetate 1071.3
    decalin 305.74
    glycerin 237.52
    diglyme 1607.46
    acrylic acid 515.26
    isopropyl myristate 451.33
    n-butyric acid 1221.27
    acetyl acetate 1077.2
    di(2-ethylhexyl) phthalate 370.35
    ethyl propionate 649.45
    nitromethane 1104.99
    1,2-diethoxyethane 1316.19
    benzonitrile 1249.91
    trioctyl phosphate 284.92
    1-bromopropane 1451.7
    gamma-valerolactone 2366.46
    n-decanol 319.14
    triethyl phosphate 366.5
    4-methyl-2-pentanol 476.58
    propionitrile 1194.84
    vinylene carbonate 1299.61
    1,1,2-trichlorotrifluoroethane 1098.34
    DMS 833.15
    cumene 427.61
    2-octanol 394.0
    2-hexanone 602.53
    octyl acetate 541.85
    limonene 848.22
    1,2-dimethoxyethane 1099.51
    ethyl orthosilicate 390.75
    tributyl phosphate 364.89
    diacetone alcohol 739.39
    N,N-dimethylaniline 538.13
    acrylonitrile 1073.23
    aniline 1380.08
    1,3-propanediol 533.41
    bromobenzene 2177.53
    dibromomethane 2472.19
    1,1,2,2-tetrachloroethane 2473.87
    2-methyl-cyclohexyl acetate 693.4
    tetrabutyl urea 412.25
    diisobutyl methanol 461.4
    2-phenylethanol 874.07
    styrene 787.35
    dioctyl adipate 510.96
    dimethyl sulfate 465.3
    ethyl butyrate 862.32
    methyl lactate 348.8
    butyl lactate 535.65
    diethyl carbonate 579.54
    propanediol butyl ether 507.09
    triethyl orthoformate 652.22
    p-tert-butyltoluene 529.39
    methyl 4-tert-butylbenzoate 654.25
    morpholine 2768.39
    tert-butylamine 884.27
    n-dodecanol 240.4
    dimethoxymethane 1082.14
    ethylene carbonate 1253.56
    cyrene 443.03
    2-ethoxyethyl acetate 1103.78
    2-ethylhexyl acetate 1250.81
    1,2,4-trichlorobenzene 1505.17
    4-methylpyridine 2309.77
    dibutyl ether 836.89
    2,6-dimethyl-4-heptanol 461.4
    DEF 1057.87
    dimethyl isosorbide 1138.82
    tetrachloroethylene 1731.57
    eugenol 514.69
    triacetin 802.24
    span 80 591.78
    1,4-butanediol 157.13
    1,1-dichloroethane 2024.96
    2-methyl-1-pentanol 500.48
    methyl formate 548.94
    2-methyl-1-butanol 867.42
    n-decane 154.62
    butyronitrile 1293.65
    3,7-dimethyl-1-octanol 565.18
    1-chlorooctane 533.69
    1-chlorotetradecane 200.47
    n-nonane 165.01
    undecane 107.18
    tert-butylcyclohexane 241.68
    cyclooctane 381.0
    cyclopentanol 1155.96
    tetrahydropyran 3395.52
    tert-amyl methyl ether 904.52
    2,5,8-trioxanonane 922.98
    1-hexene 606.54
    2-isopropoxyethanol 390.25
    2,2,2-trifluoroethanol 335.8
    methyl butyrate 771.23

    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