6a,8-Methano-6aH-cyclopropa[b]phenanthrene-4-carboxaldehyde, tetradecahydro-4,7a,9b-trimethyl-, (4R,4aS,6aS,7aR,8S,8aR,9aR,9bS)-

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  • Identifiers

    CAS number
    94061-33-3

    Molecular formula
    C20H30O

    SMILES
    C[C@]1(CCC[C@@]2([C@@H]1CC[C@]34[C@H]2C[C@@H]5[C@H](C3)[C@@]5(C4)C)C)C=O

    Safety labels

  • Odor profile

    Fragrance
    Woody 74.03%
    Amber 47.57%
    Dry 43.07%
    Sandalwood 37.97%
    Cedar 35.51%
    Fresh 33.48%
    Vetiver 32.32%
    Musk 31.89%
    Animal 31.36%
    Sweet 31.15%

     

    Flavor
    Woody 52.39%
    Sweet 49.92%
    Dry 34.86%
    Camphor 34.72%
    Earthy 34.08%
    Pine 33.07%
    Balsam 31.41%
    Wood 31.28%
    Fresh 30.66%
    Fir needle 29.72%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    5.5

    pKa est.
    7.82 (neutral)

    Molecular weight
    286.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    390°C

    Flash point

    • 130.95 ˚C est.

  • Synonyms

    • DTXSID001102952
    • 6a,8-Methano-6aH-cyclopropa[b]phenanthrene-4-carboxaldehyde, tetradecahydro-4,7a,9b-trimethyl-, (4R,4aS,6aS,7aR,8S,8aR,9aR,9bS)-
    • 94061-33-3
    • 94061-33-3

  • Applications

    The compound 6a,8-Methano-6aH-cyclopropa[b]phenanthrene-4-carboxaldehyde, tetradecahydro-4,7a,9b-trimethyl-, (4R,4aS,6aS,7aR,8S,8aR,9aR,9bS)- (CAS 94061-33-3) is primarily used as an intermediate in organic synthesis, providing a rigid polycyclic aldehyde scaffold for further functionalization to access additional polycyclic derivatives. It is commonly evaluated as a building block in pharmaceutical and agricultural chemical research, enabling progression to target molecules through formylation and ring-building transformations. In polymer and materials science, it can serve as a precursor for specialty polymers or crosslinked systems due to its rigid fused-ring structure. In coatings, inks, and related formulations, it may act as a synthetic building block or functional core for advanced resins and additives, depending on regulatory constraints and formulation limits. Additionally, its potential as a research precursor for exploratory compounds in R&D is considered in relevant development programs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 119.3
    methanol 78.73
    isopropanol 122.19
    water 0.63
    ethyl acetate 153.57
    n-propanol 115.15
    acetone 199.54
    n-butanol 124.85
    acetonitrile 119.39
    DMF 146.77
    toluene 270.48
    isobutanol 76.39
    1,4-dioxane 289.77
    methyl acetate 98.29
    THF 511.19
    2-butanone 121.91
    n-pentanol 36.33
    sec-butanol 38.28
    n-hexane 3.31
    ethylene glycol 15.77
    NMP 69.68
    cyclohexane 12.61
    DMSO 52.65
    n-butyl acetate 88.59
    n-octanol 17.86
    chloroform 337.82
    n-propyl acetate 66.33
    acetic acid 62.06
    dichloromethane 212.91
    cyclohexanone 172.65
    propylene glycol 21.9
    isopropyl acetate 156.97
    DMAc 86.75
    2-ethoxyethanol 78.84
    isopentanol 99.29
    n-heptane 3.95
    ethyl formate 60.3
    1,2-dichloroethane 135.57
    n-hexanol 61.49
    2-methoxyethanol 203.81
    isobutyl acetate 65.9
    tetrachloromethane 48.46
    n-pentyl acetate 58.77
    transcutol 282.02
    n-heptanol 31.46
    ethylbenzene 54.54
    MIBK 130.44
    2-propoxyethanol 178.65
    tert-butanol 93.77
    MTBE 94.83
    2-butoxyethanol 89.51
    propionic acid 49.27
    o-xylene 90.58
    formic acid 24.18
    diethyl ether 153.82
    m-xylene 154.68
    p-xylene 63.18
    chlorobenzene 154.52
    dimethyl carbonate 73.45
    n-octane 1.51
    formamide 48.4
    cyclopentanone 213.83
    2-pentanone 154.57
    anisole 121.65
    cyclopentyl methyl ether 171.18
    gamma-butyrolactone 188.75
    1-methoxy-2-propanol 192.31
    pyridine 279.02
    3-pentanone 96.74
    furfural 167.48
    n-dodecane 1.17
    diethylene glycol 112.09
    diisopropyl ether 52.88
    tert-amyl alcohol 35.37
    acetylacetone 205.26
    n-hexadecane 1.46
    acetophenone 92.1
    methyl propionate 109.0
    isopentyl acetate 103.98
    trichloroethylene 255.41
    n-nonanol 20.53
    cyclohexanol 72.67
    benzyl alcohol 81.6
    2-ethylhexanol 32.31
    isooctanol 30.02
    dipropyl ether 53.11
    1,2-dichlorobenzene 112.91
    ethyl lactate 40.78
    propylene carbonate 105.36
    n-methylformamide 82.95
    2-pentanol 57.78
    n-pentane 7.3
    1-propoxy-2-propanol 112.55
    1-methoxy-2-propyl acetate 180.84
    2-(2-methoxypropoxy) propanol 71.98
    mesitylene 75.08
    ε-caprolactone 134.03
    p-cymene 33.25
    epichlorohydrin 258.22
    1,1,1-trichloroethane 140.14
    2-aminoethanol 44.58
    morpholine-4-carbaldehyde 152.99
    sulfolane 107.08
    2,2,4-trimethylpentane 3.86
    2-methyltetrahydrofuran 170.77
    n-hexyl acetate 59.19
    isooctane 6.07
    2-(2-butoxyethoxy)ethanol 98.85
    sec-butyl acetate 66.99
    tert-butyl acetate 149.11
    decalin 6.36
    glycerin 40.21
    diglyme 187.53
    acrylic acid 45.58
    isopropyl myristate 29.31
    n-butyric acid 118.26
    acetyl acetate 117.92
    di(2-ethylhexyl) phthalate 32.62
    ethyl propionate 72.66
    nitromethane 117.51
    1,2-diethoxyethane 99.71
    benzonitrile 113.79
    trioctyl phosphate 22.21
    1-bromopropane 78.57
    gamma-valerolactone 300.93
    n-decanol 14.86
    triethyl phosphate 36.43
    4-methyl-2-pentanol 54.49
    propionitrile 123.94
    vinylene carbonate 117.91
    1,1,2-trichlorotrifluoroethane 116.62
    DMS 76.39
    cumene 35.27
    2-octanol 16.56
    2-hexanone 54.2
    octyl acetate 30.56
    limonene 31.62
    1,2-dimethoxyethane 148.17
    ethyl orthosilicate 38.55
    tributyl phosphate 24.15
    diacetone alcohol 121.58
    N,N-dimethylaniline 64.92
    acrylonitrile 136.27
    aniline 181.08
    1,3-propanediol 109.39
    bromobenzene 162.77
    dibromomethane 138.61
    1,1,2,2-tetrachloroethane 170.44
    2-methyl-cyclohexyl acetate 57.64
    tetrabutyl urea 28.11
    diisobutyl methanol 32.17
    2-phenylethanol 109.71
    styrene 66.66
    dioctyl adipate 36.73
    dimethyl sulfate 64.87
    ethyl butyrate 69.84
    methyl lactate 57.12
    butyl lactate 51.78
    diethyl carbonate 50.52
    propanediol butyl ether 53.0
    triethyl orthoformate 59.89
    p-tert-butyltoluene 35.2
    methyl 4-tert-butylbenzoate 79.31
    morpholine 282.17
    tert-butylamine 56.05
    n-dodecanol 10.62
    dimethoxymethane 257.91
    ethylene carbonate 106.82
    cyrene 69.15
    2-ethoxyethyl acetate 110.18
    2-ethylhexyl acetate 75.33
    1,2,4-trichlorobenzene 126.84
    4-methylpyridine 263.0
    dibutyl ether 24.6
    2,6-dimethyl-4-heptanol 32.17
    DEF 93.63
    dimethyl isosorbide 126.75
    tetrachloroethylene 118.67
    eugenol 78.69
    triacetin 72.42
    span 80 53.69
    1,4-butanediol 22.87
    1,1-dichloroethane 149.4
    2-methyl-1-pentanol 33.42
    methyl formate 57.1
    2-methyl-1-butanol 58.89
    n-decane 2.25
    butyronitrile 127.26
    3,7-dimethyl-1-octanol 27.82
    1-chlorooctane 12.19
    1-chlorotetradecane 4.67
    n-nonane 1.83
    undecane 1.57
    tert-butylcyclohexane 5.54
    cyclooctane 5.42
    cyclopentanol 64.95
    tetrahydropyran 253.11
    tert-amyl methyl ether 48.19
    2,5,8-trioxanonane 112.66
    1-hexene 13.96
    2-isopropoxyethanol 59.9
    2,2,2-trifluoroethanol 38.46
    methyl butyrate 75.32

    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