Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-

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  • Identifiers

    CAS number
    67920-94-9

    Molecular formula
    C13H20O

    SMILES
    CC(C)C12CCC(CC1C=O)(C=C2)C

    Safety labels

  • Odor profile

    Fragrance
    Green 77.57%
    Woody 50.85%
    Aldehydic 49.83%
    Herbal 47.98%
    Fresh 44.38%
    Citrus 42.29%
    Spicy 38.89%
    Leafy 32.35%
    Ozone 31.88%
    Fruity 29.1%

     

    Flavor
    Herbal 56.61%
    Woody 56.14%
    Spice 46.38%
    Green 43.25%
    Herb 38.54%
    Spicy 36.0%
    Wood 35.16%
    Fresh 31.2%
    Mint 28.41%
    Fruity 27.21%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.78 (neutral)

    Molecular weight
    192.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    235°C

    Flash point

    • 121.17 ˚C est.

  • Synonyms

    • 67920-94-9
    • 1-Isopropyl-4-methylbicyclo(2.2.2)oct-5-ene-2-carbaldehyde
    • Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-
    • 1-ISOPROPYL-4-METHYLBICYCLO[2.2.2]OCT-5-ENE-2-CARBALDEHYDE
    • Bicyclo(2.2.2)oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-
    • Bicyclo(2.2.2)oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-, (1R,2R,4S)-rel-
    • EINECS 252-916-7
    • EINECS 267-755-8
    • Bicyclo(2.2.2)oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-, (1alpha,2beta,4beta)-
    • DTXSID50867403
    • PDSPBIIMJJPMBL-UHFFFAOYSA-N
    • 1-Isopropyl-4-methylbicyclo(2.2.2)-5-octene-2-carboxaldehyde
    • 4-methyl-1-(propan-2-yl)bicyclo[2.2.2]oct-5-ene-2-carbaldehyde
    • NS00012744
    • 1-isopropyl-4-methyl bicyclooctene-2-carbaldehyde
    • (1alpha,2alpha,4beta)-1-Isopropyl-4-methylbicyclo(2.2.2)oct-5-ene-2-carbaldehyde
    • (1alpha,2beta,4beta)-1-Isopropyl-4-methylbicyclo(2.2.2)oct-5-ene-2-carbaldehyde
    • 67920-94-9

  • Applications

    Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)- (CAS number: 67920-94-9) is used primarily as a synthetic building block and odor-active intermediate in fragrance chemistry; it can serve as a precursor to more complex fragrance ingredients and to chiral fine chemicals. In perfumery and cosmetics, it may function as a fragrance ingredient or fixative, contributing woody, resinous notes while helping stabilize formulations. In household products, it can be employed as a fragrance additive to impart character and longevity. In industrial manufacturing, it is evaluated as a chemical intermediate for the synthesis of specialty compounds; in polymers/plastics, it can act as a functional monomer or comonomer derived from norbornene chemistry via ROMP to yield specialty polymers. Note: use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 46.4
    methanol 43.25
    isopropanol 42.09
    water 0.37
    ethyl acetate 65.81
    n-propanol 50.4
    acetone 53.86
    n-butanol 45.7
    acetonitrile 59.07
    DMF 106.84
    toluene 126.25
    isobutanol 34.63
    1,4-dioxane 180.83
    methyl acetate 68.56
    THF 192.67
    2-butanone 70.95
    n-pentanol 25.01
    sec-butanol 28.74
    n-hexane 3.77
    ethylene glycol 9.75
    NMP 81.66
    cyclohexane 16.81
    DMSO 43.99
    n-butyl acetate 77.46
    n-octanol 26.52
    chloroform 276.17
    n-propyl acetate 38.83
    acetic acid 27.11
    dichloromethane 182.92
    cyclohexanone 127.03
    propylene glycol 12.29
    isopropyl acetate 44.89
    DMAc 76.72
    2-ethoxyethanol 34.85
    isopentanol 38.4
    n-heptane 6.88
    ethyl formate 49.52
    1,2-dichloroethane 100.78
    n-hexanol 70.89
    2-methoxyethanol 73.61
    isobutyl acetate 34.71
    tetrachloromethane 44.93
    n-pentyl acetate 42.0
    transcutol 157.96
    n-heptanol 32.52
    ethylbenzene 50.96
    MIBK 41.32
    2-propoxyethanol 97.29
    tert-butanol 46.46
    MTBE 39.39
    2-butoxyethanol 52.73
    propionic acid 32.57
    o-xylene 71.26
    formic acid 12.75
    diethyl ether 47.29
    m-xylene 82.43
    p-xylene 63.95
    chlorobenzene 108.76
    dimethyl carbonate 29.58
    n-octane 3.35
    formamide 24.45
    cyclopentanone 128.96
    2-pentanone 54.1
    anisole 73.65
    cyclopentyl methyl ether 67.14
    gamma-butyrolactone 127.73
    1-methoxy-2-propanol 64.8
    pyridine 178.19
    3-pentanone 47.73
    furfural 125.94
    n-dodecane 3.25
    diethylene glycol 56.91
    diisopropyl ether 18.44
    tert-amyl alcohol 28.87
    acetylacetone 62.71
    n-hexadecane 3.9
    acetophenone 67.65
    methyl propionate 57.49
    isopentyl acetate 72.77
    trichloroethylene 199.71
    n-nonanol 26.49
    cyclohexanol 47.28
    benzyl alcohol 53.0
    2-ethylhexanol 43.5
    isooctanol 26.07
    dipropyl ether 40.07
    1,2-dichlorobenzene 99.29
    ethyl lactate 26.04
    propylene carbonate 78.35
    n-methylformamide 53.79
    2-pentanol 25.37
    n-pentane 5.42
    1-propoxy-2-propanol 77.13
    1-methoxy-2-propyl acetate 85.55
    2-(2-methoxypropoxy) propanol 56.59
    mesitylene 47.56
    ε-caprolactone 102.5
    p-cymene 41.36
    epichlorohydrin 147.27
    1,1,1-trichloroethane 109.64
    2-aminoethanol 22.53
    morpholine-4-carbaldehyde 114.29
    sulfolane 87.32
    2,2,4-trimethylpentane 3.43
    2-methyltetrahydrofuran 104.54
    n-hexyl acetate 57.06
    isooctane 4.21
    2-(2-butoxyethoxy)ethanol 70.46
    sec-butyl acetate 34.42
    tert-butyl acetate 47.72
    decalin 9.77
    glycerin 19.36
    diglyme 121.31
    acrylic acid 28.11
    isopropyl myristate 27.13
    n-butyric acid 53.28
    acetyl acetate 45.16
    di(2-ethylhexyl) phthalate 31.85
    ethyl propionate 41.26
    nitromethane 56.31
    1,2-diethoxyethane 65.49
    benzonitrile 95.66
    trioctyl phosphate 22.58
    1-bromopropane 66.98
    gamma-valerolactone 165.91
    n-decanol 20.75
    triethyl phosphate 31.79
    4-methyl-2-pentanol 21.58
    propionitrile 72.04
    vinylene carbonate 87.95
    1,1,2-trichlorotrifluoroethane 69.94
    DMS 54.99
    cumene 35.53
    2-octanol 19.63
    2-hexanone 39.85
    octyl acetate 31.75
    limonene 45.86
    1,2-dimethoxyethane 77.77
    ethyl orthosilicate 31.64
    tributyl phosphate 26.66
    diacetone alcohol 52.53
    N,N-dimethylaniline 50.45
    acrylonitrile 84.52
    aniline 88.83
    1,3-propanediol 39.07
    bromobenzene 122.99
    dibromomethane 129.3
    1,1,2,2-tetrachloroethane 147.18
    2-methyl-cyclohexyl acetate 54.55
    tetrabutyl urea 33.92
    diisobutyl methanol 28.03
    2-phenylethanol 83.17
    styrene 55.75
    dioctyl adipate 35.59
    dimethyl sulfate 35.34
    ethyl butyrate 54.84
    methyl lactate 30.61
    butyl lactate 40.02
    diethyl carbonate 41.65
    propanediol butyl ether 39.87
    triethyl orthoformate 42.75
    p-tert-butyltoluene 39.45
    methyl 4-tert-butylbenzoate 62.35
    morpholine 177.95
    tert-butylamine 32.07
    n-dodecanol 16.7
    dimethoxymethane 80.01
    ethylene carbonate 73.62
    cyrene 52.5
    2-ethoxyethyl acetate 61.57
    2-ethylhexyl acetate 62.52
    1,2,4-trichlorobenzene 106.49
    4-methylpyridine 157.68
    dibutyl ether 26.7
    2,6-dimethyl-4-heptanol 28.03
    DEF 57.29
    dimethyl isosorbide 115.26
    tetrachloroethylene 97.79
    eugenol 60.23
    triacetin 53.3
    span 80 46.63
    1,4-butanediol 11.94
    1,1-dichloroethane 102.7
    2-methyl-1-pentanol 25.89
    methyl formate 41.32
    2-methyl-1-butanol 30.07
    n-decane 5.17
    butyronitrile 71.71
    3,7-dimethyl-1-octanol 29.89
    1-chlorooctane 21.15
    1-chlorotetradecane 10.42
    n-nonane 4.22
    undecane 4.04
    tert-butylcyclohexane 8.37
    cyclooctane 6.27
    cyclopentanol 46.77
    tetrahydropyran 141.35
    tert-amyl methyl ether 26.86
    2,5,8-trioxanonane 86.32
    1-hexene 15.8
    2-isopropoxyethanol 29.89
    2,2,2-trifluoroethanol 17.14
    methyl butyrate 48.4

    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