(1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one

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  • Identifiers

    CAS number
    14087-70-8

    Molecular formula
    C10H16O2

    SMILES
    CC1(C[C@H]2[C@H](C2(C)C)C(=O)O1)C

    Safety labels

  • Odor profile

    Fragrance
    Herbal 73.2%
    Woody 60.23%
    Camphoreous 57.21%
    Mint 56.86%
    Spicy 51.17%
    Pine 45.49%
    Fresh 41.54%
    Cooling 39.22%
    Tobacco 37.54%
    Fruity 33.6%

     

    Flavor
    Herbal 49.55%
    Bitter 45.7%
    Camphor 43.42%
    Woody 41.11%
    Minty 39.65%
    Pine 34.39%
    Green 27.98%
    Sweet 26.1%
    Tobacco 24.64%
    Fruity 23.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.23 (weak base)

    Molecular weight
    168.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    251°C

    Flash point

    • 74.49 ˚C est.

  • Synonyms

    • 14087-70-8
    • (1R)-Chrysanthemolactone
    • Chrysantellin B
    • (1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
    • (1S,6R)-3,3,7,7-tetramethyl-4-oxabicyclo[4.1.0]heptan-5-one
    • Chrysanthellin
    • EINECS 277-862-1
    • Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-16,23-dihydroxy-, O-6-deoxy-alpha-l-mannopyranosyl-(1.3)-O-beta-D-xylopyranosyl-(1.4)-O-6-deoxy-alpha-l-mannopyranosyl-(1.2)-beta-D-xylopyranosyl ester, (3beta,4alpha,16alpha)-
    • orb1683852
    • SCHEMBL27962702
    • DTXSID50930929
    • AKOS040760965
    • FC64907
    • CS-0148644
    • ST50405406
    • (6S,1R)-4,4,7,7-tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one
    • 14087-70-8

  • Applications

    (1R,6S)-4,4,7,7-Tetramethyl-3-oxabicyclo[4.1.0]heptan-2-one, CAS 14087-70-8, is used primarily in perfumery as an odorant and fixative to prolong fragrance notes. It also serves as a fragrance component in cosmetics and personal care formulations, and can be found in household products such as air fresheners and cleaners for scent delivery. Additionally, the compound is employed as an intermediate in organic synthesis, providing a chiral, rigid bicyclic lactone scaffold for pharmaceutical intermediates and other specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 114.77
    methanol 135.43
    isopropanol 136.18
    water 3.9
    ethyl acetate 183.35
    n-propanol 119.24
    acetone 256.49
    n-butanol 110.86
    acetonitrile 181.05
    DMF 316.36
    toluene 100.44
    isobutanol 116.82
    1,4-dioxane 259.79
    methyl acetate 244.78
    THF 454.69
    2-butanone 242.94
    n-pentanol 86.88
    sec-butanol 135.6
    n-hexane 23.31
    ethylene glycol 82.5
    NMP 323.71
    cyclohexane 27.1
    DMSO 193.4
    n-butyl acetate 148.23
    n-octanol 118.0
    chloroform 514.0
    n-propyl acetate 135.15
    acetic acid 151.35
    dichloromethane 345.87
    cyclohexanone 274.6
    propylene glycol 135.48
    isopropyl acetate 143.92
    DMAc 315.21
    2-ethoxyethanol 133.06
    isopentanol 110.48
    n-heptane 18.76
    ethyl formate 124.41
    1,2-dichloroethane 193.64
    n-hexanol 155.11
    2-methoxyethanol 225.76
    isobutyl acetate 112.37
    tetrachloromethane 72.47
    n-pentyl acetate 116.27
    transcutol 274.68
    n-heptanol 90.23
    ethylbenzene 81.86
    MIBK 144.11
    2-propoxyethanol 272.54
    tert-butanol 181.71
    MTBE 162.0
    2-butoxyethanol 144.49
    propionic acid 175.91
    o-xylene 85.05
    formic acid 73.0
    diethyl ether 122.08
    m-xylene 100.67
    p-xylene 113.41
    chlorobenzene 156.19
    dimethyl carbonate 120.58
    n-octane 12.69
    formamide 85.66
    cyclopentanone 377.57
    2-pentanone 188.2
    anisole 155.27
    cyclopentyl methyl ether 216.95
    gamma-butyrolactone 419.11
    1-methoxy-2-propanol 241.63
    pyridine 202.41
    3-pentanone 154.55
    furfural 319.68
    n-dodecane 14.31
    diethylene glycol 216.54
    diisopropyl ether 69.83
    tert-amyl alcohol 156.46
    acetylacetone 238.85
    n-hexadecane 16.15
    acetophenone 155.14
    methyl propionate 186.77
    isopentyl acetate 147.76
    trichloroethylene 431.5
    n-nonanol 100.55
    cyclohexanol 138.96
    benzyl alcohol 125.95
    2-ethylhexanol 97.55
    isooctanol 78.35
    dipropyl ether 86.76
    1,2-dichlorobenzene 158.34
    ethyl lactate 118.55
    propylene carbonate 261.94
    n-methylformamide 163.0
    2-pentanol 103.63
    n-pentane 20.11
    1-propoxy-2-propanol 187.13
    1-methoxy-2-propyl acetate 198.49
    2-(2-methoxypropoxy) propanol 170.15
    mesitylene 68.21
    ε-caprolactone 277.67
    p-cymene 59.12
    epichlorohydrin 377.66
    1,1,1-trichloroethane 246.53
    2-aminoethanol 108.96
    morpholine-4-carbaldehyde 320.3
    sulfolane 429.51
    2,2,4-trimethylpentane 19.3
    2-methyltetrahydrofuran 291.39
    n-hexyl acetate 207.01
    isooctane 16.8
    2-(2-butoxyethoxy)ethanol 184.66
    sec-butyl acetate 109.28
    tert-butyl acetate 165.99
    decalin 25.42
    glycerin 168.32
    diglyme 248.17
    acrylic acid 175.09
    isopropyl myristate 89.54
    n-butyric acid 162.73
    acetyl acetate 154.37
    di(2-ethylhexyl) phthalate 92.56
    ethyl propionate 138.46
    nitromethane 295.41
    1,2-diethoxyethane 108.94
    benzonitrile 166.28
    trioctyl phosphate 74.87
    1-bromopropane 128.23
    gamma-valerolactone 409.69
    n-decanol 79.12
    triethyl phosphate 75.95
    4-methyl-2-pentanol 84.06
    propionitrile 161.09
    vinylene carbonate 244.48
    1,1,2-trichlorotrifluoroethane 297.4
    DMS 194.06
    cumene 67.91
    2-octanol 80.58
    2-hexanone 147.87
    octyl acetate 113.1
    limonene 74.95
    1,2-dimethoxyethane 201.94
    ethyl orthosilicate 68.45
    tributyl phosphate 83.26
    diacetone alcohol 196.17
    N,N-dimethylaniline 109.7
    acrylonitrile 196.65
    aniline 121.11
    1,3-propanediol 119.03
    bromobenzene 155.0
    dibromomethane 226.39
    1,1,2,2-tetrachloroethane 352.61
    2-methyl-cyclohexyl acetate 126.84
    tetrabutyl urea 97.85
    diisobutyl methanol 63.59
    2-phenylethanol 166.09
    styrene 79.88
    dioctyl adipate 112.81
    dimethyl sulfate 200.71
    ethyl butyrate 109.35
    methyl lactate 161.88
    butyl lactate 120.05
    diethyl carbonate 86.07
    propanediol butyl ether 180.68
    triethyl orthoformate 85.71
    p-tert-butyltoluene 61.7
    methyl 4-tert-butylbenzoate 163.58
    morpholine 254.09
    tert-butylamine 110.03
    n-dodecanol 62.68
    dimethoxymethane 210.88
    ethylene carbonate 194.32
    cyrene 183.37
    2-ethoxyethyl acetate 143.5
    2-ethylhexyl acetate 116.93
    1,2,4-trichlorobenzene 206.01
    4-methylpyridine 212.66
    dibutyl ether 88.48
    2,6-dimethyl-4-heptanol 63.59
    DEF 166.85
    dimethyl isosorbide 257.05
    tetrachloroethylene 198.87
    eugenol 154.81
    triacetin 174.36
    span 80 156.94
    1,4-butanediol 74.64
    1,1-dichloroethane 253.19
    2-methyl-1-pentanol 89.71
    methyl formate 158.72
    2-methyl-1-butanol 110.35
    n-decane 21.62
    butyronitrile 138.13
    3,7-dimethyl-1-octanol 115.16
    1-chlorooctane 77.67
    1-chlorotetradecane 36.28
    n-nonane 20.8
    undecane 17.33
    tert-butylcyclohexane 27.59
    cyclooctane 14.89
    cyclopentanol 174.62
    tetrahydropyran 224.26
    tert-amyl methyl ether 135.07
    2,5,8-trioxanonane 191.52
    1-hexene 63.34
    2-isopropoxyethanol 121.57
    2,2,2-trifluoroethanol 104.81
    methyl butyrate 161.24

    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