2-Ethylidene-6-[(propan-2-yl)oxy]bicyclo[2.2.1]heptane

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  • Identifiers

    CAS number
    80901-68-4

    Molecular formula
    C12H20O

    SMILES
    CC=C1CC2CC1C(C2)OC(C)C

  • Odor profile

    Fragrance
    Herbal 75.39%
    Spicy 49.6%
    Woody 46.48%
    Floral 43.97%
    Citrus 43.72%
    Fresh 40.91%
    Mint 38.44%
    Green 36.68%
    Grapefruit 30.17%
    Earthy 27.91%

     

    Flavor
    Herbal 50.27%
    Herb 41.43%
    Green 39.53%
    Spice 31.35%
    Minty 30.68%
    Fresh 30.13%
    Tropical 29.0%
    Fruity 28.47%
    Wood 28.11%
    Woody 27.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.9 (weak base)

    Molecular weight
    180.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    217°C

    Flash point

    • 69.69 ˚C est.

  • Synonyms

    • 80901-68-4
    • petitgrain heptane
    • SCHEMBL873643
    • 2-Ethylidene-6-[(propan-2-yl)oxy]bicyclo[2.2.1]heptane
    • DTXSID60706435
    • 90530-04-4

  • Applications

    2-Ethylidene-6-[(propan-2-yl)oxy]bicyclo[2.2.1]heptane (CAS 80901-68-4) is used as an organic synthesis intermediate, providing a chiral norbornane-derived scaffold for pharmaceutical and agrochemical building blocks and enabling asymmetric transformations to access stereodefined compounds. Its rigid bicyclic framework and exocyclic double bond also allow it to serve as a ROMP-compatible monomer or key building block for specialty polymers in materials science. In fragrance chemistry, the compound may be evaluated as a fragrance intermediate or scent-relevant precursor for novel notes. Additionally, it is used as a synthetic precursor in research workflows to access further norbornane derivatives and complex architectures.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 962.76
    methanol 967.02
    isopropanol 903.01
    water 6.21
    ethyl acetate 827.12
    n-propanol 887.67
    acetone 672.64
    n-butanol 1035.65
    acetonitrile 731.0
    DMF 522.08
    toluene 990.95
    isobutanol 803.99
    1,4-dioxane 1602.31
    methyl acetate 644.08
    THF 1679.61
    2-butanone 692.7
    n-pentanol 726.47
    sec-butanol 833.27
    n-hexane 418.99
    ethylene glycol 244.83
    NMP 575.46
    cyclohexane 687.4
    DMSO 475.32
    n-butyl acetate 828.18
    n-octanol 613.37
    chloroform 3746.37
    n-propyl acetate 471.56
    acetic acid 714.15
    dichloromethane 2272.65
    cyclohexanone 1029.07
    propylene glycol 382.59
    isopropyl acetate 645.55
    DMAc 591.44
    2-ethoxyethanol 706.28
    isopentanol 963.49
    n-heptane 344.19
    ethyl formate 457.24
    1,2-dichloroethane 1040.85
    n-hexanol 1232.72
    2-methoxyethanol 932.32
    isobutyl acetate 438.63
    tetrachloromethane 846.08
    n-pentyl acetate 519.54
    transcutol 1892.34
    n-heptanol 566.98
    ethylbenzene 473.19
    MIBK 549.12
    2-propoxyethanol 1248.13
    tert-butanol 1011.0
    MTBE 977.25
    2-butoxyethanol 720.53
    propionic acid 589.49
    o-xylene 553.59
    formic acid 225.93
    diethyl ether 999.56
    m-xylene 647.46
    p-xylene 597.57
    chlorobenzene 1023.69
    dimethyl carbonate 241.52
    n-octane 123.45
    formamide 218.8
    cyclopentanone 880.93
    2-pentanone 659.67
    anisole 622.43
    cyclopentyl methyl ether 1035.67
    gamma-butyrolactone 884.09
    1-methoxy-2-propanol 848.0
    pyridine 1130.1
    3-pentanone 544.75
    furfural 864.88
    n-dodecane 109.92
    diethylene glycol 803.9
    diisopropyl ether 444.69
    tert-amyl alcohol 806.35
    acetylacetone 628.79
    n-hexadecane 123.0
    acetophenone 497.51
    methyl propionate 509.25
    isopentyl acetate 786.44
    trichloroethylene 1940.58
    n-nonanol 519.95
    cyclohexanol 1038.72
    benzyl alcohol 536.46
    2-ethylhexanol 697.78
    isooctanol 459.96
    dipropyl ether 638.45
    1,2-dichlorobenzene 805.97
    ethyl lactate 291.33
    propylene carbonate 701.6
    n-methylformamide 320.14
    2-pentanol 787.19
    n-pentane 431.43
    1-propoxy-2-propanol 865.48
    1-methoxy-2-propyl acetate 710.32
    2-(2-methoxypropoxy) propanol 559.06
    mesitylene 403.86
    ε-caprolactone 950.15
    p-cymene 354.72
    epichlorohydrin 1106.47
    1,1,1-trichloroethane 1478.91
    2-aminoethanol 464.69
    morpholine-4-carbaldehyde 814.39
    sulfolane 718.32
    2,2,4-trimethylpentane 204.14
    2-methyltetrahydrofuran 1369.01
    n-hexyl acetate 847.5
    isooctane 167.75
    2-(2-butoxyethoxy)ethanol 767.1
    sec-butyl acetate 430.47
    tert-butyl acetate 604.68
    decalin 247.96
    glycerin 450.71
    diglyme 1219.74
    acrylic acid 476.9
    isopropyl myristate 343.19
    n-butyric acid 930.29
    acetyl acetate 634.03
    di(2-ethylhexyl) phthalate 316.49
    ethyl propionate 412.62
    nitromethane 648.2
    1,2-diethoxyethane 748.55
    benzonitrile 748.16
    trioctyl phosphate 236.19
    1-bromopropane 984.62
    gamma-valerolactone 1036.96
    n-decanol 368.13
    triethyl phosphate 255.82
    4-methyl-2-pentanol 531.66
    propionitrile 677.51
    vinylene carbonate 669.97
    1,1,2-trichlorotrifluoroethane 928.23
    DMS 471.56
    cumene 332.63
    2-octanol 401.99
    2-hexanone 500.72
    octyl acetate 417.43
    limonene 497.32
    1,2-dimethoxyethane 988.06
    ethyl orthosilicate 274.83
    tributyl phosphate 273.23
    diacetone alcohol 560.49
    N,N-dimethylaniline 408.86
    acrylonitrile 619.71
    aniline 825.39
    1,3-propanediol 668.07
    bromobenzene 1171.54
    dibromomethane 1719.75
    1,1,2,2-tetrachloroethane 1697.05
    2-methyl-cyclohexyl acetate 477.24
    tetrabutyl urea 297.04
    diisobutyl methanol 369.95
    2-phenylethanol 677.15
    styrene 554.63
    dioctyl adipate 389.22
    dimethyl sulfate 272.24
    ethyl butyrate 517.81
    methyl lactate 327.51
    butyl lactate 383.78
    diethyl carbonate 360.88
    propanediol butyl ether 628.0
    triethyl orthoformate 404.75
    p-tert-butyltoluene 332.34
    methyl 4-tert-butylbenzoate 481.57
    morpholine 1441.16
    tert-butylamine 833.36
    n-dodecanol 290.75
    dimethoxymethane 598.22
    ethylene carbonate 616.67
    cyrene 406.15
    2-ethoxyethyl acetate 606.59
    2-ethylhexyl acetate 642.04
    1,2,4-trichlorobenzene 887.34
    4-methylpyridine 1147.94
    dibutyl ether 578.38
    2,6-dimethyl-4-heptanol 369.95
    DEF 569.2
    dimethyl isosorbide 726.62
    tetrachloroethylene 1251.18
    eugenol 444.74
    triacetin 620.99
    span 80 551.82
    1,4-butanediol 349.44
    1,1-dichloroethane 1400.52
    2-methyl-1-pentanol 687.97
    methyl formate 267.29
    2-methyl-1-butanol 860.97
    n-decane 174.64
    butyronitrile 836.34
    3,7-dimethyl-1-octanol 549.91
    1-chlorooctane 468.79
    1-chlorotetradecane 200.78
    n-nonane 180.12
    undecane 131.95
    tert-butylcyclohexane 232.34
    cyclooctane 286.35
    cyclopentanol 847.88
    tetrahydropyran 1607.52
    tert-amyl methyl ether 663.56
    2,5,8-trioxanonane 733.09
    1-hexene 712.42
    2-isopropoxyethanol 606.31
    2,2,2-trifluoroethanol 305.37
    methyl butyrate 508.98

    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