1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro-

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  • Identifiers

    CAS number
    55764-18-6

    Molecular formula
    C10H14O2

    SMILES
    C1CC2C(C1)C3CC2CC(=O)O3

    Safety labels

  • Odor profile

    Fragrance
    Woody 71.27%
    Green 66.16%
    Herbal 60.83%
    Spicy 58.84%
    Sweet 55.5%
    Coconut 48.7%
    Coumarinic 48.57%
    Lactonic 40.5%
    Oily 35.99%
    Balsamic 34.97%

     

    Flavor
    Bitter 55.38%
    Fatty 24.3%
    Animal 24.13%
    Sweet 23.69%
    Alkaline 22.49%
    Tonka 22.33%
    Coconut 21.53%
    Herbal 21.44%
    Cedarleaf 21.27%
    Shrimp 21.13%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.32 (weak base)

    Molecular weight
    166.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    341°C

    Flash point

    • 114.96 ˚C est.

  • Synonyms

    • EINECS 259-798-6
    • octahydro-1,5-methano-3H-cyclopent[c]oxepin-3-one
    • 1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro-
    • Octahydro-1,5-methano-3H-cyclopen(c)oxepin-3-one
    • 8-Oxa-9-ketotricyclo(5.3.1.0(sup 2,6))undecane
    • 1,5-Methano-3H-cyclopent(c)oxepin-3-one, octahydro-
    • DTXSID70866498
    • Octahydro-1,5-methano-3H-cyclopent(c)oxepin-3-one
    • 8-Oxatricyclo(5.3.1.0(sup 2,6))undecane, 9-oxo-
    • RefChem:221412
    • DTXCID90814779
    • 259-798-6
    • 55764-18-6
    • SCHEMBL8628970
    • NS00054953
    • 8-Oxatricyclo[5.3.1.02,6 ]undecan-9-on
    • Octahydro-3H-1,5-methanocyclopenta[c]oxepin-3-one
    • 55764-18-6

  • Applications

    1,5-Methano-3H-cyclopent[c]oxepin-3-one, octahydro- (CAS 55764-18-6) is primarily regarded as a synthetic intermediate in chemical manufacture; in pharmaceuticals, it is often evaluated as a rigid building block for the preparation of complex bioactive molecules and as a precursor to structurally active compounds. In polymer and materials science, its bicyclic lactone framework can serve as a starting point for polyester-based systems or other high-rigidity materials. It may also be considered a precursor for coatings/inks applications and may be explored for agrochemical research, and as a platform for developing chiral synthetic routes in R&D.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 364.39
    methanol 547.78
    isopropanol 325.79
    water 4.87
    ethyl acetate 1329.3
    n-propanol 310.08
    acetone 1602.07
    n-butanol 268.61
    acetonitrile 1042.95
    DMF 1121.24
    toluene 441.47
    isobutanol 214.42
    1,4-dioxane 2414.49
    methyl acetate 1124.69
    THF 2370.67
    2-butanone 934.5
    n-pentanol 124.34
    sec-butanol 193.4
    n-hexane 6.97
    ethylene glycol 160.16
    NMP 878.24
    cyclohexane 46.75
    DMSO 1237.84
    n-butyl acetate 411.59
    n-octanol 85.4
    chloroform 3237.0
    n-propyl acetate 362.34
    acetic acid 898.58
    dichloromethane 3090.15
    cyclohexanone 1298.71
    propylene glycol 137.69
    isopropyl acetate 660.8
    DMAc 614.65
    2-ethoxyethanol 354.34
    isopentanol 249.72
    n-heptane 10.18
    ethyl formate 679.35
    1,2-dichloroethane 1531.53
    n-hexanol 183.06
    2-methoxyethanol 882.57
    isobutyl acetate 217.65
    tetrachloromethane 236.03
    n-pentyl acetate 242.81
    transcutol 2547.22
    n-heptanol 80.38
    ethylbenzene 112.28
    MIBK 405.18
    2-propoxyethanol 532.35
    tert-butanol 341.91
    MTBE 356.89
    2-butoxyethanol 267.54
    propionic acid 523.83
    o-xylene 186.56
    formic acid 440.28
    diethyl ether 565.88
    m-xylene 239.85
    p-xylene 160.98
    chlorobenzene 763.56
    dimethyl carbonate 518.41
    n-octane 4.97
    formamide 782.86
    cyclopentanone 1774.9
    2-pentanone 750.07
    anisole 392.4
    cyclopentyl methyl ether 689.25
    gamma-butyrolactone 2240.14
    1-methoxy-2-propanol 626.48
    pyridine 1387.57
    3-pentanone 548.91
    furfural 1567.47
    n-dodecane 6.76
    diethylene glycol 564.89
    diisopropyl ether 142.68
    tert-amyl alcohol 182.06
    acetylacetone 1279.3
    n-hexadecane 8.21
    acetophenone 357.98
    methyl propionate 821.36
    isopentyl acetate 335.82
    trichloroethylene 3255.12
    n-nonanol 78.78
    cyclohexanol 311.47
    benzyl alcohol 279.12
    2-ethylhexanol 96.33
    isooctanol 72.78
    dipropyl ether 144.39
    1,2-dichlorobenzene 606.02
    ethyl lactate 168.75
    propylene carbonate 1042.93
    n-methylformamide 852.43
    2-pentanol 164.76
    n-pentane 12.36
    1-propoxy-2-propanol 300.37
    1-methoxy-2-propyl acetate 551.85
    2-(2-methoxypropoxy) propanol 289.9
    mesitylene 142.21
    ε-caprolactone 1046.05
    p-cymene 76.33
    epichlorohydrin 2528.63
    1,1,1-trichloroethane 1115.85
    2-aminoethanol 215.93
    morpholine-4-carbaldehyde 1245.88
    sulfolane 1385.79
    2,2,4-trimethylpentane 10.59
    2-methyltetrahydrofuran 1162.11
    n-hexyl acetate 354.91
    isooctane 11.04
    2-(2-butoxyethoxy)ethanol 504.67
    sec-butyl acetate 252.58
    tert-butyl acetate 532.76
    decalin 19.06
    glycerin 271.18
    diglyme 1040.41
    acrylic acid 559.65
    isopropyl myristate 112.7
    n-butyric acid 762.14
    acetyl acetate 1011.85
    di(2-ethylhexyl) phthalate 132.28
    ethyl propionate 331.68
    nitromethane 2523.16
    1,2-diethoxyethane 585.04
    benzonitrile 578.59
    trioctyl phosphate 83.38
    1-bromopropane 434.47
    gamma-valerolactone 2038.33
    n-decanol 58.41
    triethyl phosphate 124.81
    4-methyl-2-pentanol 118.08
    propionitrile 579.95
    vinylene carbonate 1016.36
    1,1,2-trichlorotrifluoroethane 923.58
    DMS 507.26
    cumene 75.36
    2-octanol 55.34
    2-hexanone 261.76
    octyl acetate 147.14
    limonene 97.75
    1,2-dimethoxyethane 717.65
    ethyl orthosilicate 112.41
    tributyl phosphate 123.76
    diacetone alcohol 437.72
    N,N-dimethylaniline 172.94
    acrylonitrile 850.35
    aniline 505.68
    1,3-propanediol 402.21
    bromobenzene 814.08
    dibromomethane 1383.18
    1,1,2,2-tetrachloroethane 1877.81
    2-methyl-cyclohexyl acetate 197.05
    tetrabutyl urea 133.09
    diisobutyl methanol 73.01
    2-phenylethanol 278.88
    styrene 170.71
    dioctyl adipate 177.38
    dimethyl sulfate 579.99
    ethyl butyrate 265.83
    methyl lactate 344.4
    butyl lactate 197.05
    diethyl carbonate 208.94
    propanediol butyl ether 274.18
    triethyl orthoformate 177.12
    p-tert-butyltoluene 74.24
    methyl 4-tert-butylbenzoate 257.75
    morpholine 1748.07
    tert-butylamine 147.72
    n-dodecanol 45.08
    dimethoxymethane 1114.33
    ethylene carbonate 958.04
    cyrene 271.16
    2-ethoxyethyl acetate 594.17
    2-ethylhexyl acetate 244.12
    1,2,4-trichlorobenzene 673.9
    4-methylpyridine 1024.23
    dibutyl ether 143.37
    2,6-dimethyl-4-heptanol 73.01
    DEF 638.49
    dimethyl isosorbide 526.11
    tetrachloroethylene 1159.86
    eugenol 246.72
    triacetin 420.21
    span 80 243.02
    1,4-butanediol 115.01
    1,1-dichloroethane 1421.79
    2-methyl-1-pentanol 121.53
    methyl formate 863.23
    2-methyl-1-butanol 176.4
    n-decane 9.96
    butyronitrile 498.55
    3,7-dimethyl-1-octanol 106.67
    1-chlorooctane 64.05
    1-chlorotetradecane 27.04
    n-nonane 8.1
    undecane 7.98
    tert-butylcyclohexane 14.43
    cyclooctane 14.63
    cyclopentanol 402.3
    tetrahydropyran 1321.77
    tert-amyl methyl ether 188.07
    2,5,8-trioxanonane 624.99
    1-hexene 38.16
    2-isopropoxyethanol 244.28
    2,2,2-trifluoroethanol 467.87
    methyl butyrate 409.0

    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