Cyclopent(d)oxecin-2,9-dione, 1,4,5,8,8a,10,11,11a-octahydro-, (6Z,8aR,11aR)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    70981-24-7

    Molecular formula
    C12H16O3

    SMILES
    C/1COC(=O)C[C@H]2CCC(=O)[C@@H]2C/C=C1

    Safety labels

  • Odor profile

    Fragrance
    Coconut 60.77%
    Coumarinic 60.63%
    Woody 57.93%
    Herbal 55.45%
    Spicy 53.52%
    Mint 50.86%
    Green 49.24%
    Sweet 49.22%
    Lactonic 42.69%
    Fruity 40.56%

     

    Flavor
    Minty 41.02%
    Bitter 33.66%
    Herbal 30.08%
    Tonka 28.22%
    Coumarin 25.93%
    Sweet 25.13%
    Mint 24.7%
    Coconut 24.01%
    Warm 23.73%
    Spice 22.03%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    5.81 (weak acid)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    383°C

    Flash point

    • 166.95 ˚C est.

  • Synonyms

    • 70981-24-7
    • (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
    • Cyclopent(d)oxecin-2,9-dione, 1,4,5,8,8a,10,11,11a-octahydro-, (6Z,8aR,11aR)-
    • DTXSID801150686
    • (6Z,8aR,11aR)-1,4,5,8,8a,10,11,11a-Octahydrocyclopent[d]oxecin-2,9-dione
    • 70981-24-7

  • Applications

    Cyclopent(d)oxecin-2,9-dione, 1,4,5,8,8a,10,11,11a-octahydro-, (6Z,8aR,11aR)- (CAS number: 70981-24-7) is a specialized organic intermediate primarily used in the synthesis of more complex cyclic structures; in the pharmaceutical and agrochemical sectors it is commonly evaluated as a building block for stereoselective syntheses. It may also serve as a precursor or intermediate in the production of specialty polymers and resins in the polymers/plastics industry. In cosmetics and personal care, it is sometimes employed as an intermediate for fragrance-related ingredients or other specialty actives. In the fragrance industry, it can be used as a chiral building block or odor-active intermediate to enable synthesis of scent components. Because formulations and regulatory requirements vary, its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 86.41
    methanol 194.36
    isopropanol 63.9
    water 4.0
    ethyl acetate 73.87
    n-propanol 71.21
    acetone 130.02
    n-butanol 59.0
    acetonitrile 133.43
    DMF 386.16
    toluene 83.22
    isobutanol 58.97
    1,4-dioxane 222.54
    methyl acetate 103.52
    THF 177.12
    2-butanone 118.76
    n-pentanol 59.74
    sec-butanol 50.93
    n-hexane 1.8
    ethylene glycol 70.74
    NMP 336.47
    cyclohexane 6.41
    DMSO 496.73
    n-butyl acetate 59.92
    n-octanol 41.31
    chloroform 552.55
    n-propyl acetate 69.35
    acetic acid 193.93
    dichloromethane 495.93
    cyclohexanone 195.7
    propylene glycol 62.88
    isopropyl acetate 52.73
    DMAc 319.48
    2-ethoxyethanol 128.04
    isopentanol 63.52
    n-heptane 2.4
    ethyl formate 94.42
    1,2-dichloroethane 204.66
    n-hexanol 52.13
    2-methoxyethanol 173.27
    isobutyl acetate 51.44
    tetrachloromethane 37.34
    n-pentyl acetate 53.65
    transcutol 534.12
    n-heptanol 34.99
    ethylbenzene 45.86
    MIBK 63.76
    2-propoxyethanol 115.11
    tert-butanol 74.48
    MTBE 32.94
    2-butoxyethanol 86.03
    propionic acid 126.32
    o-xylene 61.67
    formic acid 126.55
    diethyl ether 34.58
    m-xylene 62.3
    p-xylene 63.84
    chlorobenzene 141.02
    dimethyl carbonate 65.29
    n-octane 1.93
    formamide 192.33
    cyclopentanone 211.18
    2-pentanone 75.98
    anisole 98.43
    cyclopentyl methyl ether 72.13
    gamma-butyrolactone 286.25
    1-methoxy-2-propanol 125.82
    pyridine 251.23
    3-pentanone 67.59
    furfural 320.34
    n-dodecane 3.14
    diethylene glycol 148.15
    diisopropyl ether 15.3
    tert-amyl alcohol 54.85
    acetylacetone 120.65
    n-hexadecane 3.7
    acetophenone 123.51
    methyl propionate 80.12
    isopentyl acetate 60.55
    trichloroethylene 472.74
    n-nonanol 37.52
    cyclohexanol 71.52
    benzyl alcohol 116.47
    2-ethylhexanol 34.53
    isooctanol 32.69
    dipropyl ether 25.34
    1,2-dichlorobenzene 132.63
    ethyl lactate 64.87
    propylene carbonate 166.18
    n-methylformamide 197.28
    2-pentanol 34.88
    n-pentane 2.05
    1-propoxy-2-propanol 72.97
    1-methoxy-2-propyl acetate 81.07
    2-(2-methoxypropoxy) propanol 113.84
    mesitylene 37.76
    ε-caprolactone 160.38
    p-cymene 28.7
    epichlorohydrin 265.3
    1,1,1-trichloroethane 129.78
    2-aminoethanol 89.09
    morpholine-4-carbaldehyde 310.66
    sulfolane 364.43
    2,2,4-trimethylpentane 3.24
    2-methyltetrahydrofuran 106.39
    n-hexyl acetate 78.49
    isooctane 2.74
    2-(2-butoxyethoxy)ethanol 153.68
    sec-butyl acetate 47.86
    tert-butyl acetate 54.68
    decalin 7.39
    glycerin 123.17
    diglyme 256.64
    acrylic acid 157.74
    isopropyl myristate 35.1
    n-butyric acid 113.38
    acetyl acetate 80.57
    di(2-ethylhexyl) phthalate 55.77
    ethyl propionate 58.15
    nitromethane 306.68
    1,2-diethoxyethane 91.23
    benzonitrile 167.55
    trioctyl phosphate 35.6
    1-bromopropane 69.39
    gamma-valerolactone 291.03
    n-decanol 29.44
    triethyl phosphate 44.23
    4-methyl-2-pentanol 32.7
    propionitrile 99.54
    vinylene carbonate 192.93
    1,1,2-trichlorotrifluoroethane 222.39
    DMS 94.05
    cumene 34.99
    2-octanol 25.02
    2-hexanone 71.4
    octyl acetate 44.58
    limonene 33.8
    1,2-dimethoxyethane 169.52
    ethyl orthosilicate 37.64
    tributyl phosphate 43.24
    diacetone alcohol 82.13
    N,N-dimethylaniline 76.05
    acrylonitrile 172.06
    aniline 117.35
    1,3-propanediol 94.29
    bromobenzene 144.77
    dibromomethane 261.8
    1,1,2,2-tetrachloroethane 311.3
    2-methyl-cyclohexyl acetate 60.71
    tetrabutyl urea 59.23
    diisobutyl methanol 24.52
    2-phenylethanol 83.15
    styrene 59.82
    dioctyl adipate 60.28
    dimethyl sulfate 128.36
    ethyl butyrate 53.82
    methyl lactate 80.68
    butyl lactate 64.09
    diethyl carbonate 51.29
    propanediol butyl ether 109.35
    triethyl orthoformate 44.22
    p-tert-butyltoluene 24.56
    methyl 4-tert-butylbenzoate 95.73
    morpholine 188.34
    tert-butylamine 38.64
    n-dodecanol 23.71
    dimethoxymethane 129.67
    ethylene carbonate 142.47
    cyrene 132.66
    2-ethoxyethyl acetate 88.66
    2-ethylhexyl acetate 48.37
    1,2,4-trichlorobenzene 164.37
    4-methylpyridine 202.39
    dibutyl ether 33.99
    2,6-dimethyl-4-heptanol 24.52
    DEF 109.92
    dimethyl isosorbide 159.63
    tetrachloroethylene 195.36
    eugenol 107.71
    triacetin 112.08
    span 80 90.59
    1,4-butanediol 62.64
    1,1-dichloroethane 166.35
    2-methyl-1-pentanol 60.47
    methyl formate 152.41
    2-methyl-1-butanol 54.75
    n-decane 4.3
    butyronitrile 84.31
    3,7-dimethyl-1-octanol 41.43
    1-chlorooctane 22.9
    1-chlorotetradecane 11.52
    n-nonane 3.34
    undecane 3.61
    tert-butylcyclohexane 5.86
    cyclooctane 2.93
    cyclopentanol 82.9
    tetrahydropyran 105.52
    tert-amyl methyl ether 31.33
    2,5,8-trioxanonane 192.62
    1-hexene 11.73
    2-isopropoxyethanol 87.33
    2,2,2-trifluoroethanol 99.95
    methyl butyrate 79.48

    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