2-Oxabicyclo(2.2.2)octane, 3-butyl-1,5-dimethyl-

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  • Identifiers

    CAS number
    72230-90-1

    Molecular formula
    C13H24O

    SMILES
    CCCCC1C2CCC(O1)(CC2C)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 69.65%
    Green 65.61%
    Floral 59.89%
    Spicy 49.52%
    Fresh 47.75%
    Mint 45.52%
    Citrus 36.86%
    Fruity 36.62%
    Woody 35.73%
    Rose 32.05%

     

    Flavor
    Green 54.18%
    Herbal 43.49%
    Sweet 41.99%
    Minty 38.66%
    Earthy 32.58%
    Herb 32.13%
    Spicy 28.79%
    Fresh 28.22%
    Spice 27.78%
    Tropical 27.69%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.9

    pKa est.
    10.05 (weak base)

    Molecular weight
    196.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    242°C

    Flash point

    • 91.14 ˚C est.

  • Synonyms

    • 2-Oxabicyclo[2.2.2]octane, 3-butyl-1,5-dimethyl-
    • DTXSID70888115
    • 3-Butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
    • 2-Oxabicyclo(2.2.2)octane, 3-butyl-1,5-dimethyl-
    • 3-Butyl-1,5-dimethyl-2-oxabicyclo(2.2.2)octane
    • RefChem:264554
    • DTXCID301027397
    • 72230-90-1
    • SCHEMBL11310190
    • 3-n-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
    • 72230-90-1

  • Applications

    2-Oxabicyclo(2.2.2)octane, 3-butyl-1,5-dimethyl- (CAS 72230-90-1) is primarily used as a building block and intermediate in specialty chemical synthesis, with potential applications in pharmaceutical and agrochemical development. It also serves as a rigid bicyclic ether scaffold for functional derivatives used in polymers and resin systems. The compound can act as a precursor for materials and coatings formulations, and as a processing aid or reactive intermediate in coatings and inks. In industrial manufacturing, it may be employed as a solvent or co-solvent in niche formulations, subject to regulatory constraints and formulation limits. Its use is typically in research and development contexts, requiring careful assessment of safety, compatibility, and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2857.05
    methanol 2212.82
    isopropanol 2422.42
    water 2.21
    ethyl acetate 2770.48
    n-propanol 2639.54
    acetone 2090.44
    n-butanol 2844.75
    acetonitrile 1925.21
    DMF 1180.87
    toluene 2231.49
    isobutanol 2115.3
    1,4-dioxane 5000.49
    methyl acetate 1927.05
    THF 5131.83
    2-butanone 1940.06
    n-pentanol 1654.1
    sec-butanol 1945.4
    n-hexane 1018.8
    ethylene glycol 262.52
    NMP 1027.74
    cyclohexane 2333.2
    DMSO 1020.77
    n-butyl acetate 3417.51
    n-octanol 1234.23
    chloroform 7326.66
    n-propyl acetate 1395.85
    acetic acid 1412.06
    dichloromethane 5290.06
    cyclohexanone 3236.44
    propylene glycol 422.15
    isopropyl acetate 2010.97
    DMAc 951.67
    2-ethoxyethanol 1275.04
    isopentanol 2396.99
    n-heptane 878.59
    ethyl formate 1410.4
    1,2-dichloroethane 2715.33
    n-hexanol 3736.51
    2-methoxyethanol 1985.14
    isobutyl acetate 1080.45
    tetrachloromethane 1443.48
    n-pentyl acetate 1574.49
    transcutol 4373.58
    n-heptanol 1238.04
    ethylbenzene 829.34
    MIBK 1334.74
    2-propoxyethanol 2956.23
    tert-butanol 2355.12
    MTBE 3029.65
    2-butoxyethanol 1377.09
    propionic acid 1301.13
    o-xylene 1049.8
    formic acid 337.92
    diethyl ether 4085.57
    m-xylene 1278.75
    p-xylene 996.87
    chlorobenzene 2383.27
    dimethyl carbonate 476.44
    n-octane 297.33
    formamide 378.74
    cyclopentanone 2304.38
    2-pentanone 1943.29
    anisole 1061.95
    cyclopentyl methyl ether 2823.19
    gamma-butyrolactone 2466.94
    1-methoxy-2-propanol 1611.88
    pyridine 2946.06
    3-pentanone 1507.21
    furfural 1875.24
    n-dodecane 198.69
    diethylene glycol 1211.52
    diisopropyl ether 1386.64
    tert-amyl alcohol 1622.47
    acetylacetone 1509.75
    n-hexadecane 231.61
    acetophenone 799.08
    methyl propionate 1490.24
    isopentyl acetate 2727.34
    trichloroethylene 4308.3
    n-nonanol 1021.68
    cyclohexanol 2741.43
    benzyl alcohol 816.17
    2-ethylhexanol 1912.84
    isooctanol 934.88
    dipropyl ether 2211.43
    1,2-dichlorobenzene 1633.39
    ethyl lactate 416.05
    propylene carbonate 1757.33
    n-methylformamide 860.27
    2-pentanol 1893.32
    n-pentane 1108.77
    1-propoxy-2-propanol 2107.42
    1-methoxy-2-propyl acetate 1830.08
    2-(2-methoxypropoxy) propanol 865.62
    mesitylene 839.28
    ε-caprolactone 2897.95
    p-cymene 647.13
    epichlorohydrin 2984.84
    1,1,1-trichloroethane 3119.75
    2-aminoethanol 696.4
    morpholine-4-carbaldehyde 1711.72
    sulfolane 1512.75
    2,2,4-trimethylpentane 389.41
    2-methyltetrahydrofuran 4166.98
    n-hexyl acetate 2129.42
    isooctane 354.67
    2-(2-butoxyethoxy)ethanol 1435.92
    sec-butyl acetate 1069.68
    tert-butyl acetate 1622.08
    decalin 508.67
    glycerin 467.91
    diglyme 2654.95
    acrylic acid 814.19
    isopropyl myristate 682.54
    n-butyric acid 2721.61
    acetyl acetate 1446.56
    di(2-ethylhexyl) phthalate 512.16
    ethyl propionate 1114.01
    nitromethane 1454.96
    1,2-diethoxyethane 2613.48
    benzonitrile 1619.11
    trioctyl phosphate 420.22
    1-bromopropane 2980.13
    gamma-valerolactone 2996.73
    n-decanol 696.7
    triethyl phosphate 459.38
    4-methyl-2-pentanol 1171.81
    propionitrile 2303.64
    vinylene carbonate 1597.07
    1,1,2-trichlorotrifluoroethane 1486.35
    DMS 975.03
    cumene 542.92
    2-octanol 834.6
    2-hexanone 1271.02
    octyl acetate 835.8
    limonene 1110.52
    1,2-dimethoxyethane 2374.03
    ethyl orthosilicate 532.63
    tributyl phosphate 547.28
    diacetone alcohol 1047.63
    N,N-dimethylaniline 615.63
    acrylonitrile 1661.8
    aniline 1788.64
    1,3-propanediol 1270.76
    bromobenzene 2646.85
    dibromomethane 3882.24
    1,1,2,2-tetrachloroethane 3576.84
    2-methyl-cyclohexyl acetate 1016.37
    tetrabutyl urea 567.16
    diisobutyl methanol 886.09
    2-phenylethanol 1290.64
    styrene 1012.81
    dioctyl adipate 703.01
    dimethyl sulfate 434.78
    ethyl butyrate 1582.99
    methyl lactate 470.13
    butyl lactate 813.09
    diethyl carbonate 846.05
    propanediol butyl ether 918.45
    triethyl orthoformate 1069.59
    p-tert-butyltoluene 616.28
    methyl 4-tert-butylbenzoate 743.47
    morpholine 4413.46
    tert-butylamine 2040.62
    n-dodecanol 507.8
    dimethoxymethane 1632.34
    ethylene carbonate 1764.37
    cyrene 478.69
    2-ethoxyethyl acetate 1671.54
    2-ethylhexyl acetate 2214.99
    1,2,4-trichlorobenzene 1755.75
    4-methylpyridine 2952.59
    dibutyl ether 1961.1
    2,6-dimethyl-4-heptanol 886.09
    DEF 1643.55
    dimethyl isosorbide 1236.53
    tetrachloroethylene 2596.95
    eugenol 640.54
    triacetin 1111.24
    span 80 873.1
    1,4-butanediol 442.86
    1,1-dichloroethane 3595.75
    2-methyl-1-pentanol 1349.0
    methyl formate 698.36
    2-methyl-1-butanol 2064.37
    n-decane 385.7
    butyronitrile 2857.86
    3,7-dimethyl-1-octanol 1124.15
    1-chlorooctane 1081.53
    1-chlorotetradecane 384.75
    n-nonane 417.45
    undecane 264.5
    tert-butylcyclohexane 434.25
    cyclooctane 764.19
    cyclopentanol 2003.67
    tetrahydropyran 5954.04
    tert-amyl methyl ether 1748.94
    2,5,8-trioxanonane 1328.79
    1-hexene 1947.75
    2-isopropoxyethanol 950.52
    2,2,2-trifluoroethanol 397.53
    methyl butyrate 1442.72

    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