5-Methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)-6-oxabicyclo[3.2.1]octane

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  • Identifiers

    CAS number
    139539-66-5

    Molecular formula
    C16H26O

    SMILES
    CC1=CCC(C1(C)C)C23CCCC(C2)(OC3)C

    Safety labels

  • Odor profile

    Fragrance
    Woody 86.39%
    Amber 59.35%
    Dry 53.58%
    Cedar 46.64%
    Spicy 46.39%
    Musk 44.62%
    Sweet 40.86%
    Sandalwood 38.34%
    Vetiver 35.97%
    Powdery 35.77%

     

    Flavor
    Woody 59.82%
    Camphor 45.9%
    Sweet 44.59%
    Earthy 40.83%
    Pine 39.65%
    Dry 39.12%
    Wood 37.86%
    Green 33.72%
    Spicy 32.91%
    Herbal 32.53%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.83 (weak base)

    Molecular weight
    234.38 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    303°C

    Flash point

    • 114.23 ˚C est.

  • Synonyms

    • DTXSID101021305
    • 139539-66-5
    • 5-Methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)-6-oxabicyclo[3.2.1]octane
    • RefChem:536834
    • DTXCID201506356
    • SCHEMBL17627650
    • RTIYSHLNESDZSF-UHFFFAOYSA-N
    • 139539-66-5

  • Applications

    5-Methyl-1-(2,2,3-trimethylcyclopent-3-en-1-yl)-6-oxabicyclo[3.2.1]octane, CAS number: 139539-66-5, is a rigid bicyclic oxabicyclic framework typically evaluated as an intermediate in fragrance chemistry, where it can serve as a building block for aroma compounds and may function as a fragrance fixative; in cosmetics and personal care, it may be used as a specialty ingredient or fragrance component; in household products, it can contribute to odor profiles as part of fragrance formulations; in polymers/plastics, it may be explored as a specialty additive or stabilizer in polymer formulations; in coatings/inks, it could be studied as a functional additive or as part of polymer matrices.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 238.51
    methanol 220.49
    isopropanol 245.86
    water 8.15
    ethyl acetate 452.18
    n-propanol 256.81
    acetone 388.14
    n-butanol 283.94
    acetonitrile 438.93
    DMF 431.98
    toluene 680.17
    isobutanol 230.9
    1,4-dioxane 895.49
    methyl acetate 414.13
    THF 903.7
    2-butanone 393.57
    n-pentanol 169.71
    sec-butanol 204.12
    n-hexane 55.08
    ethylene glycol 69.65
    NMP 369.78
    cyclohexane 166.67
    DMSO 222.07
    n-butyl acetate 365.0
    n-octanol 209.82
    chloroform 1815.65
    n-propyl acetate 258.75
    acetic acid 212.69
    dichloromethane 1245.25
    cyclohexanone 602.99
    propylene glycol 103.76
    isopropyl acetate 377.06
    DMAc 458.01
    2-ethoxyethanol 267.51
    isopentanol 271.68
    n-heptane 74.98
    ethyl formate 268.67
    1,2-dichloroethane 560.57
    n-hexanol 300.31
    2-methoxyethanol 414.93
    isobutyl acetate 246.49
    tetrachloromethane 364.61
    n-pentyl acetate 279.39
    transcutol 902.58
    n-heptanol 209.76
    ethylbenzene 351.64
    MIBK 314.36
    2-propoxyethanol 469.85
    tert-butanol 262.4
    MTBE 332.2
    2-butoxyethanol 332.08
    propionic acid 214.81
    o-xylene 421.44
    formic acid 92.45
    diethyl ether 354.29
    m-xylene 492.58
    p-xylene 461.35
    chlorobenzene 642.6
    dimethyl carbonate 232.12
    n-octane 34.91
    formamide 162.8
    cyclopentanone 567.7
    2-pentanone 358.59
    anisole 512.08
    cyclopentyl methyl ether 484.51
    gamma-butyrolactone 562.09
    1-methoxy-2-propanol 382.41
    pyridine 770.55
    3-pentanone 329.17
    furfural 600.61
    n-dodecane 33.95
    diethylene glycol 293.57
    diisopropyl ether 192.73
    tert-amyl alcohol 198.69
    acetylacetone 465.84
    n-hexadecane 39.46
    acetophenone 420.02
    methyl propionate 356.33
    isopentyl acetate 396.86
    trichloroethylene 1143.54
    n-nonanol 203.25
    cyclohexanol 316.4
    benzyl alcohol 325.39
    2-ethylhexanol 222.02
    isooctanol 178.14
    dipropyl ether 280.37
    1,2-dichlorobenzene 593.02
    ethyl lactate 161.94
    propylene carbonate 433.12
    n-methylformamide 227.31
    2-pentanol 206.25
    n-pentane 74.68
    1-propoxy-2-propanol 373.28
    1-methoxy-2-propyl acetate 465.93
    2-(2-methoxypropoxy) propanol 319.04
    mesitylene 343.27
    ε-caprolactone 530.77
    p-cymene 234.93
    epichlorohydrin 661.63
    1,1,1-trichloroethane 685.23
    2-aminoethanol 156.5
    morpholine-4-carbaldehyde 617.36
    sulfolane 427.36
    2,2,4-trimethylpentane 49.78
    2-methyltetrahydrofuran 585.47
    n-hexyl acetate 396.06
    isooctane 46.99
    2-(2-butoxyethoxy)ethanol 375.75
    sec-butyl acetate 252.68
    tert-butyl acetate 363.52
    decalin 91.58
    glycerin 143.12
    diglyme 744.7
    acrylic acid 193.77
    isopropyl myristate 192.39
    n-butyric acid 320.35
    acetyl acetate 392.24
    di(2-ethylhexyl) phthalate 180.94
    ethyl propionate 283.3
    nitromethane 408.46
    1,2-diethoxyethane 375.37
    benzonitrile 518.65
    trioctyl phosphate 132.23
    1-bromopropane 396.3
    gamma-valerolactone 784.72
    n-decanol 150.48
    triethyl phosphate 169.3
    4-methyl-2-pentanol 179.11
    propionitrile 367.71
    vinylene carbonate 484.91
    1,1,2-trichlorotrifluoroethane 437.08
    DMS 331.48
    cumene 246.82
    2-octanol 140.52
    2-hexanone 253.04
    octyl acetate 214.35
    limonene 247.96
    1,2-dimethoxyethane 529.96
    ethyl orthosilicate 174.48
    tributyl phosphate 149.67
    diacetone alcohol 296.09
    N,N-dimethylaniline 348.39
    acrylonitrile 396.45
    aniline 500.43
    1,3-propanediol 220.44
    bromobenzene 776.92
    dibromomethane 818.88
    1,1,2,2-tetrachloroethane 917.65
    2-methyl-cyclohexyl acetate 291.72
    tetrabutyl urea 176.43
    diisobutyl methanol 158.85
    2-phenylethanol 367.12
    styrene 391.42
    dioctyl adipate 228.59
    dimethyl sulfate 247.1
    ethyl butyrate 313.35
    methyl lactate 204.12
    butyl lactate 220.72
    diethyl carbonate 233.86
    propanediol butyl ether 262.97
    triethyl orthoformate 254.09
    p-tert-butyltoluene 232.78
    methyl 4-tert-butylbenzoate 360.4
    morpholine 766.2
    tert-butylamine 222.51
    n-dodecanol 115.5
    dimethoxymethane 481.46
    ethylene carbonate 418.96
    cyrene 271.14
    2-ethoxyethyl acetate 372.77
    2-ethylhexyl acetate 335.01
    1,2,4-trichlorobenzene 625.7
    4-methylpyridine 769.37
    dibutyl ether 228.52
    2,6-dimethyl-4-heptanol 158.85
    DEF 348.21
    dimethyl isosorbide 536.97
    tetrachloroethylene 610.28
    eugenol 335.4
    triacetin 385.12
    span 80 270.34
    1,4-butanediol 95.45
    1,1-dichloroethane 663.97
    2-methyl-1-pentanol 178.58
    methyl formate 185.2
    2-methyl-1-butanol 235.52
    n-decane 54.27
    butyronitrile 382.86
    3,7-dimethyl-1-octanol 214.16
    1-chlorooctane 170.81
    1-chlorotetradecane 80.8
    n-nonane 48.37
    undecane 41.37
    tert-butylcyclohexane 78.02
    cyclooctane 83.67
    cyclopentanol 278.11
    tetrahydropyran 728.16
    tert-amyl methyl ether 244.87
    2,5,8-trioxanonane 481.0
    1-hexene 148.17
    2-isopropoxyethanol 225.2
    2,2,2-trifluoroethanol 152.68
    methyl butyrate 306.34

    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