3,4,4a,5,8,8a-hexahydro-3',6-dimethylspiro[1,4-methanonaphthalene-2(1H),2'-oxirane]

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  • Identifiers

    CAS number
    41723-98-2

    Molecular formula
    C14H20O

    SMILES
    CC1C2(O1)CC3CC2C4C3CC(=CC4)C

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 84.68%
    Floral 70.15%
    Woody 64.29%
    Herbal 50.82%
    Fresh 45.91%
    Spicy 40.91%
    Green 39.45%
    Jasmin 34.98%
    Tropical 34.87%
    Grapefruit 31.62%

     

    Flavor
    Fruity 35.4%
    Bitter 31.46%
    Herbal 29.2%
    Herb 28.72%
    Fruit 28.27%
    Earthy 28.26%
    Wood 24.36%
    Sweet 23.58%
    Alkaline 23.39%
    Cedarleaf 22.59%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    8.26 (weak base)

    Molecular weight
    204.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    283°C

    Flash point

    • 91.26 ˚C est.

  • Synonyms

    • 41723-98-2
    • 3,4,4a,5,8,8a-Hexahydro-3',6-dimethylspiro[1,4-methanonaphthalene-2(1H),2'-oxirane]
    • DTXSID6052087
    • 3,4'-dimethylspiro[oxirane-2,9'-tricyclo[6.2.1.02,7]undec-4-ene]
    • 3,4,4a,5,8,8a-Hexahydro-3',6-dimethylspiro(1,4-methanonaphthalene-2(1H),2'-oxirane)
    • Spiro[1,4-methanonaphthalene-2(1H),2'-oxirane],3,4,4a,5,8,8a-hexahydro-3',6-dimethyl-
    • SCHEMBL1306846
    • DTXCID1030654
    • AVJUDQZBROVIIP-UHFFFAOYSA-N
    • NS00012537
    • 3',6-hexahydrodimethyl spiromethanonaphthalene oxirane

  • Applications

    Chemical name: 3,4,4a,5,8,8a-hexahydro-3',6-dimethylspiro[1,4-methanonaphthalene-2(1H),2'-oxirane], CAS 41723-98-2 is primarily used as a reactive intermediate in organic synthesis, serving as a chiral building block for pharmaceutical and agrochemical synthesis to enable asymmetric transformations on polycyclic frameworks. The epoxide functionality allows ring-opening reactions that feed into epoxy resin and specialty polymer formulations, including coatings and adhesives. As a rigid, spirocyclic scaffold, it is evaluated as a component in the development of high-Tg polymers and advanced materials. It is also considered as a precursor for chiral catalysts or ligands in asymmetric synthesis, providing routes to more complex fine chemicals. In research contexts, it is used as a starting point for diversification of polycyclic compounds through selective functionalization of the epoxide and adjacent rings. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 571.07
    methanol 455.81
    isopropanol 558.17
    water 1.6
    ethyl acetate 797.79
    n-propanol 531.8
    acetone 831.86
    n-butanol 553.58
    acetonitrile 526.2
    DMF 470.41
    toluene 698.23
    isobutanol 376.88
    1,4-dioxane 1527.22
    methyl acetate 640.12
    THF 1590.21
    2-butanone 693.73
    n-pentanol 226.44
    sec-butanol 327.94
    n-hexane 45.17
    ethylene glycol 141.2
    NMP 207.5
    cyclohexane 127.42
    DMSO 348.91
    n-butyl acetate 381.25
    n-octanol 125.81
    chloroform 1686.59
    n-propyl acetate 325.93
    acetic acid 285.28
    dichloromethane 1231.67
    cyclohexanone 633.16
    propylene glycol 170.05
    isopropyl acetate 619.57
    DMAc 363.06
    2-ethoxyethanol 477.9
    isopentanol 477.58
    n-heptane 33.36
    ethyl formate 321.3
    1,2-dichloroethane 784.4
    n-hexanol 301.37
    2-methoxyethanol 934.33
    isobutyl acetate 259.6
    tetrachloromethane 267.29
    n-pentyl acetate 234.6
    transcutol 1794.14
    n-heptanol 143.63
    ethylbenzene 231.34
    MIBK 484.64
    2-propoxyethanol 699.37
    tert-butanol 466.79
    MTBE 628.55
    2-butoxyethanol 345.06
    propionic acid 279.56
    o-xylene 285.63
    formic acid 122.75
    diethyl ether 1020.47
    m-xylene 411.76
    p-xylene 256.84
    chlorobenzene 505.0
    dimethyl carbonate 302.05
    n-octane 15.85
    formamide 221.01
    cyclopentanone 712.84
    2-pentanone 648.45
    anisole 499.1
    cyclopentyl methyl ether 635.2
    gamma-butyrolactone 622.59
    1-methoxy-2-propanol 757.39
    pyridine 860.29
    3-pentanone 475.49
    furfural 563.64
    n-dodecane 15.0
    diethylene glycol 572.24
    diisopropyl ether 294.47
    tert-amyl alcohol 280.56
    acetylacetone 725.47
    n-hexadecane 17.82
    acetophenone 299.35
    methyl propionate 554.3
    isopentyl acetate 401.78
    trichloroethylene 1212.3
    n-nonanol 124.8
    cyclohexanol 363.67
    benzyl alcohol 291.93
    2-ethylhexanol 157.45
    isooctanol 126.87
    dipropyl ether 252.66
    1,2-dichlorobenzene 388.76
    ethyl lactate 170.46
    propylene carbonate 350.26
    n-methylformamide 317.38
    2-pentanol 342.06
    n-pentane 75.87
    1-propoxy-2-propanol 422.07
    1-methoxy-2-propyl acetate 592.86
    2-(2-methoxypropoxy) propanol 336.66
    mesitylene 253.03
    ε-caprolactone 522.7
    p-cymene 121.03
    epichlorohydrin 1013.76
    1,1,1-trichloroethane 702.29
    2-aminoethanol 253.28
    morpholine-4-carbaldehyde 547.61
    sulfolane 375.65
    2,2,4-trimethylpentane 37.5
    2-methyltetrahydrofuran 797.03
    n-hexyl acetate 317.29
    isooctane 47.64
    2-(2-butoxyethoxy)ethanol 484.42
    sec-butyl acetate 294.22
    tert-butyl acetate 554.14
    decalin 52.85
    glycerin 262.18
    diglyme 933.27
    acrylic acid 236.52
    isopropyl myristate 142.06
    n-butyric acid 458.65
    acetyl acetate 505.36
    di(2-ethylhexyl) phthalate 122.36
    ethyl propionate 340.81
    nitromethane 556.6
    1,2-diethoxyethane 624.41
    benzonitrile 385.33
    trioctyl phosphate 87.12
    1-bromopropane 520.13
    gamma-valerolactone 943.69
    n-decanol 95.1
    triethyl phosphate 136.79
    4-methyl-2-pentanol 261.22
    propionitrile 552.75
    vinylene carbonate 395.71
    1,1,2-trichlorotrifluoroethane 521.78
    DMS 371.87
    cumene 150.02
    2-octanol 94.42
    2-hexanone 296.2
    octyl acetate 157.75
    limonene 137.12
    1,2-dimethoxyethane 769.68
    ethyl orthosilicate 143.56
    tributyl phosphate 112.75
    diacetone alcohol 421.55
    N,N-dimethylaniline 225.55
    acrylonitrile 534.73
    aniline 530.18
    1,3-propanediol 486.55
    bromobenzene 541.82
    dibromomethane 865.58
    1,1,2,2-tetrachloroethane 946.24
    2-methyl-cyclohexyl acetate 192.5
    tetrabutyl urea 115.85
    diisobutyl methanol 145.97
    2-phenylethanol 311.36
    styrene 271.81
    dioctyl adipate 158.43
    dimethyl sulfate 257.17
    ethyl butyrate 272.21
    methyl lactate 270.2
    butyl lactate 191.06
    diethyl carbonate 198.89
    propanediol butyl ether 270.62
    triethyl orthoformate 214.51
    p-tert-butyltoluene 127.09
    methyl 4-tert-butylbenzoate 250.79
    morpholine 1288.0
    tert-butylamine 329.0
    n-dodecanol 75.12
    dimethoxymethane 892.56
    ethylene carbonate 376.02
    cyrene 199.32
    2-ethoxyethyl acetate 458.81
    2-ethylhexyl acetate 287.21
    1,2,4-trichlorobenzene 432.23
    4-methylpyridine 743.72
    dibutyl ether 217.28
    2,6-dimethyl-4-heptanol 145.97
    DEF 385.11
    dimethyl isosorbide 401.5
    tetrachloroethylene 597.6
    eugenol 229.36
    triacetin 342.56
    span 80 229.33
    1,4-butanediol 146.45
    1,1-dichloroethane 857.62
    2-methyl-1-pentanol 212.35
    methyl formate 260.88
    2-methyl-1-butanol 359.35
    n-decane 24.37
    butyronitrile 505.49
    3,7-dimethyl-1-octanol 169.01
    1-chlorooctane 95.95
    1-chlorotetradecane 45.06
    n-nonane 21.78
    undecane 18.44
    tert-butylcyclohexane 46.45
    cyclooctane 52.01
    cyclopentanol 308.35
    tetrahydropyran 1207.37
    tert-amyl methyl ether 345.6
    2,5,8-trioxanonane 537.83
    1-hexene 151.79
    2-isopropoxyethanol 340.06
    2,2,2-trifluoroethanol 168.83
    methyl butyrate 347.5

    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