Spiro(bicyclo(2.2.1)heptane-2,5'-(1,3)dioxane), 2'-methyl-

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  • Identifiers

    CAS number
    87641-24-5

    Molecular formula
    C11H18O2

    SMILES
    CC1OCC2(CC3CCC2C3)CO1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 73.83%
    Fruity 72.26%
    Woody 46.42%
    Floral 44.63%
    Herbal 38.46%
    Fresh 35.17%
    Rose 26.51%
    Natural 25.12%
    Sweet 24.98%
    Tropical 24.8%

     

    Flavor
    Sweet 31.99%
    Earthy 31.91%
    Bitter 27.47%
    Green 24.22%
    Animal 23.46%
    Alkaline 23.13%
    Fruity 22.29%
    Shrimp 22.24%
    Naphthalic 22.22%
    Beet 22.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    7.25 (neutral)

    Molecular weight
    182.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    236°C

    Flash point

    • 86.1 ˚C est.

  • Synonyms

    • 87641-24-5
    • 2'-methylspiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane]
    • EINECS 289-330-6
    • DTXSID40888687
    • Spiro[bicyclo[2.2.1]heptane-2,5'-[1,3]dioxane], 2'-methyl-
    • 2,4-Dioxa-3-methyl-7,10-methanospiro-undecane
    • 2-methylspiro[1,3-dioxane-5,2'-bicyclo[2.2.1]heptane]
    • 2'-Methylspiro(bicyclo(2.2.1)heptane-2,5'-(1,3)dioxane)
    • Spiro(bicyclo(2.2.1)heptane-2,5'-(1,3)dioxane), 2'-methyl-
    • SCHEMBL11081114
    • HSNHBDAGWWAPOE-UHFFFAOYSA-N
    • DTXCID701027963
    • NS00012992
    • 289-330-6

  • Applications

    Spiro(bicyclo(2.2.1)heptane-2,5'-(1,3)dioxane), 2'-methyl- (CAS 87641-24-5) is typically used as a chiral building block and advanced intermediate in pharmaceutical and agrochemical synthesis, providing a rigid, compact core for the elaboration of bioactive scaffolds; it also serves as a synthetic precursor for polymer and coating formulations, where the bulky spiro framework can influence material properties; as a protected diol/spiroacetal unit, it is valued in multi-step routes for generating more complex intermediates and ligands for catalysis; its use is generally at the research and development stage and subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 545.73
    methanol 580.72
    isopropanol 512.77
    water 14.83
    ethyl acetate 498.24
    n-propanol 463.99
    acetone 406.15
    n-butanol 475.2
    acetonitrile 484.85
    DMF 332.65
    toluene 365.25
    isobutanol 358.19
    1,4-dioxane 907.23
    methyl acetate 399.57
    THF 825.6
    2-butanone 342.27
    n-pentanol 232.55
    sec-butanol 306.16
    n-hexane 24.5
    ethylene glycol 167.19
    NMP 183.31
    cyclohexane 88.9
    DMSO 270.98
    n-butyl acetate 313.85
    n-octanol 178.95
    chloroform 2066.66
    n-propyl acetate 264.75
    acetic acid 538.53
    dichloromethane 1267.92
    cyclohexanone 442.29
    propylene glycol 214.3
    isopropyl acetate 361.38
    DMAc 246.92
    2-ethoxyethanol 400.54
    isopentanol 409.85
    n-heptane 33.1
    ethyl formate 428.7
    1,2-dichloroethane 532.34
    n-hexanol 311.07
    2-methoxyethanol 687.04
    isobutyl acetate 212.31
    tetrachloromethane 307.05
    n-pentyl acetate 194.95
    transcutol 1101.35
    n-heptanol 181.17
    ethylbenzene 167.9
    MIBK 256.36
    2-propoxyethanol 527.43
    tert-butanol 452.89
    MTBE 274.74
    2-butoxyethanol 320.08
    propionic acid 348.02
    o-xylene 207.16
    formic acid 238.62
    diethyl ether 337.45
    m-xylene 255.26
    p-xylene 255.38
    chlorobenzene 451.25
    dimethyl carbonate 184.71
    n-octane 19.33
    formamide 341.19
    cyclopentanone 427.33
    2-pentanone 310.76
    anisole 297.96
    cyclopentyl methyl ether 320.0
    gamma-butyrolactone 549.93
    1-methoxy-2-propanol 574.58
    pyridine 666.66
    3-pentanone 216.08
    furfural 617.56
    n-dodecane 22.29
    diethylene glycol 439.05
    diisopropyl ether 132.61
    tert-amyl alcohol 248.61
    acetylacetone 410.41
    n-hexadecane 25.35
    acetophenone 274.39
    methyl propionate 305.7
    isopentyl acetate 302.06
    trichloroethylene 1127.2
    n-nonanol 162.66
    cyclohexanol 351.59
    benzyl alcohol 275.86
    2-ethylhexanol 170.74
    isooctanol 146.81
    dipropyl ether 170.62
    1,2-dichlorobenzene 393.26
    ethyl lactate 168.71
    propylene carbonate 454.06
    n-methylformamide 324.07
    2-pentanol 293.62
    n-pentane 46.9
    1-propoxy-2-propanol 362.84
    1-methoxy-2-propyl acetate 346.84
    2-(2-methoxypropoxy) propanol 274.4
    mesitylene 166.18
    ε-caprolactone 437.81
    p-cymene 120.22
    epichlorohydrin 624.96
    1,1,1-trichloroethane 642.69
    2-aminoethanol 309.54
    morpholine-4-carbaldehyde 434.23
    sulfolane 343.64
    2,2,4-trimethylpentane 30.45
    2-methyltetrahydrofuran 457.03
    n-hexyl acetate 278.12
    isooctane 34.38
    2-(2-butoxyethoxy)ethanol 399.69
    sec-butyl acetate 208.65
    tert-butyl acetate 297.61
    decalin 43.08
    glycerin 291.12
    diglyme 701.35
    acrylic acid 318.43
    isopropyl myristate 128.22
    n-butyric acid 631.5
    acetyl acetate 431.17
    di(2-ethylhexyl) phthalate 123.81
    ethyl propionate 247.36
    nitromethane 617.97
    1,2-diethoxyethane 343.14
    benzonitrile 441.8
    trioctyl phosphate 91.59
    1-bromopropane 350.2
    gamma-valerolactone 662.14
    n-decanol 123.69
    triethyl phosphate 116.85
    4-methyl-2-pentanol 217.79
    propionitrile 438.7
    vinylene carbonate 518.6
    1,1,2-trichlorotrifluoroethane 513.36
    DMS 224.15
    cumene 128.5
    2-octanol 119.97
    2-hexanone 200.55
    octyl acetate 148.58
    limonene 131.67
    1,2-dimethoxyethane 547.97
    ethyl orthosilicate 118.76
    tributyl phosphate 112.5
    diacetone alcohol 300.6
    N,N-dimethylaniline 171.25
    acrylonitrile 511.93
    aniline 411.14
    1,3-propanediol 507.74
    bromobenzene 493.2
    dibromomethane 845.27
    1,1,2,2-tetrachloroethane 858.86
    2-methyl-cyclohexyl acetate 183.69
    tetrabutyl urea 113.97
    diisobutyl methanol 134.41
    2-phenylethanol 284.05
    styrene 203.55
    dioctyl adipate 153.79
    dimethyl sulfate 174.22
    ethyl butyrate 250.11
    methyl lactate 220.48
    butyl lactate 185.74
    diethyl carbonate 190.76
    propanediol butyl ether 288.48
    triethyl orthoformate 190.0
    p-tert-butyltoluene 119.11
    methyl 4-tert-butylbenzoate 233.06
    morpholine 784.89
    tert-butylamine 336.3
    n-dodecanol 96.58
    dimethoxymethane 421.41
    ethylene carbonate 465.1
    cyrene 191.6
    2-ethoxyethyl acetate 269.0
    2-ethylhexyl acetate 219.04
    1,2,4-trichlorobenzene 397.54
    4-methylpyridine 552.51
    dibutyl ether 173.62
    2,6-dimethyl-4-heptanol 134.41
    DEF 251.12
    dimethyl isosorbide 359.33
    tetrachloroethylene 606.51
    eugenol 232.73
    triacetin 288.02
    span 80 235.75
    1,4-butanediol 173.54
    1,1-dichloroethane 704.44
    2-methyl-1-pentanol 202.15
    methyl formate 280.65
    2-methyl-1-butanol 297.31
    n-decane 33.84
    butyronitrile 467.76
    3,7-dimethyl-1-octanol 187.32
    1-chlorooctane 116.92
    1-chlorotetradecane 52.06
    n-nonane 30.32
    undecane 26.37
    tert-butylcyclohexane 37.88
    cyclooctane 36.99
    cyclopentanol 324.13
    tetrahydropyran 635.91
    tert-amyl methyl ether 173.03
    2,5,8-trioxanonane 428.6
    1-hexene 96.8
    2-isopropoxyethanol 281.49
    2,2,2-trifluoroethanol 263.12
    methyl butyrate 298.88

    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