Anhydromarasmone

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  • Identifiers

    CAS number
    122458-06-4

    Molecular formula
    C15H16O4

    SMILES
    CC1(C=CC(=O)[C@@]23[C@H]1CC=C4[C@@H]2[C@H](OC4)OC3=O)C

    Safety labels

  • Odor profile

    Fragrance
    Spicy 48.9%
    Sweet 41.81%
    Green 38.9%
    Woody 38.59%
    Herbal 36.74%
    Mint 34.84%
    Nutty 30.24%
    Coumarinic 28.56%
    Tobacco 26.98%
    Coconut 26.34%

     

    Flavor
    Bitter 94.02%
    Cedarleaf 19.84%
    Lovage 19.01%
    Ripe apricot 18.27%
    Red fruit 17.96%
    Sweet-like 17.92%
    Parsley 17.72%
    Basil 17.72%
    Nitrile 17.15%
    Fenugreek 17.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    5.39 (weak acid)

    Molecular weight
    260.28 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    566°C

    Flash point

    • 191.86 ˚C est.

  • Synonyms

    • Anhydromarasmone
    • CJZUKWREGMGONS-NFOTXUCKSA-
    • CHEBI:174421
    • DTXSID401106706
    • (1R,6S,12R,15S)-5,5-dimethyl-11,13-dioxatetracyclo[7.5.1.01,6.012,15]pentadeca-3,8-diene-2,14-dione
    • 122458-06-4
    • 8H,9H-Benzo[e]furo[2,3,4-cd]isobenzofuran-8,9-dione, 2,4,4a,5,10a,10b-hexahydro-5,5-dimethyl-, (4aS,8aR,10aR,10bS)-
    • InChI=1/C15H16O4/c1-14(2)6-5-10(16)15-9(14)4-3-8-7-18-12(11(8)15)19-13(15)17/h3,5-6,9,11-12H,4,7H2,1-2H3/t9-,11+,12+,15-/m0/s1
    • 122458-06-4

  • Applications

    Anhydromarasmone (CAS 122458-06-4) is considered for applications across fragrance and cosmetic industries. It may be used as an odorant and fragrance ingredient and potentially as a fixative in perfume formulations; it may also contribute to fragrance profiles in cosmetics and personal care products. It can be employed in household and cleaning products to impart or stabilize aroma. In industrial manufacturing, it is evaluated as an aroma-chemical intermediate in the synthesis of related fragrance compounds. In coatings and inks, it may be added as a fragrance additive to impart a specific scent to coatings and printed materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.58
    methanol 2.58
    isopropanol 2.3
    water 0.07
    ethyl acetate 7.83
    n-propanol 2.39
    acetone 13.34
    n-butanol 2.8
    acetonitrile 8.52
    DMF 35.08
    toluene 11.78
    isobutanol 2.72
    1,4-dioxane 16.32
    methyl acetate 11.73
    THF 24.66
    2-butanone 14.51
    n-pentanol 2.93
    sec-butanol 1.96
    n-hexane 0.1
    ethylene glycol 1.98
    NMP 60.63
    cyclohexane 0.51
    DMSO 27.75
    n-butyl acetate 11.29
    n-octanol 4.18
    chloroform 45.78
    n-propyl acetate 8.46
    acetic acid 4.85
    dichloromethane 31.39
    cyclohexanone 40.82
    propylene glycol 1.35
    isopropyl acetate 8.07
    DMAc 48.0
    2-ethoxyethanol 7.01
    isopentanol 4.19
    n-heptane 0.2
    ethyl formate 10.31
    1,2-dichloroethane 20.98
    n-hexanol 6.46
    2-methoxyethanol 11.41
    isobutyl acetate 8.39
    tetrachloromethane 6.01
    n-pentyl acetate 9.06
    transcutol 9.7
    n-heptanol 5.29
    ethylbenzene 5.88
    MIBK 11.09
    2-propoxyethanol 17.47
    tert-butanol 3.97
    MTBE 1.8
    2-butoxyethanol 10.91
    propionic acid 5.0
    o-xylene 9.84
    formic acid 3.84
    diethyl ether 1.84
    m-xylene 9.93
    p-xylene 10.9
    chlorobenzene 20.37
    dimethyl carbonate 12.25
    n-octane 0.19
    formamide 7.87
    cyclopentanone 44.62
    2-pentanone 11.12
    anisole 11.43
    cyclopentyl methyl ether 9.09
    gamma-butyrolactone 40.76
    1-methoxy-2-propanol 9.72
    pyridine 28.61
    3-pentanone 9.9
    furfural 45.28
    n-dodecane 0.39
    diethylene glycol 16.15
    diisopropyl ether 1.39
    tert-amyl alcohol 2.6
    acetylacetone 20.5
    n-hexadecane 0.49
    acetophenone 21.0
    methyl propionate 9.92
    isopentyl acetate 13.27
    trichloroethylene 49.67
    n-nonanol 4.6
    cyclohexanol 6.13
    benzyl alcohol 12.65
    2-ethylhexanol 5.4
    isooctanol 4.89
    dipropyl ether 2.41
    1,2-dichlorobenzene 23.86
    ethyl lactate 9.0
    propylene carbonate 27.15
    n-methylformamide 12.2
    2-pentanol 1.77
    n-pentane 0.11
    1-propoxy-2-propanol 10.14
    1-methoxy-2-propyl acetate 15.72
    2-(2-methoxypropoxy) propanol 13.84
    mesitylene 6.21
    ε-caprolactone 28.2
    p-cymene 7.06
    epichlorohydrin 35.86
    1,1,1-trichloroethane 19.8
    2-aminoethanol 2.75
    morpholine-4-carbaldehyde 41.79
    sulfolane 55.31
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 12.48
    n-hexyl acetate 10.66
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 11.09
    sec-butyl acetate 6.61
    tert-butyl acetate 9.13
    decalin 0.71
    glycerin 4.91
    diglyme 19.19
    acrylic acid 7.32
    isopropyl myristate 6.75
    n-butyric acid 8.12
    acetyl acetate 10.48
    di(2-ethylhexyl) phthalate 12.94
    ethyl propionate 8.23
    nitromethane 18.11
    1,2-diethoxyethane 4.97
    benzonitrile 25.67
    trioctyl phosphate 8.53
    1-bromopropane 5.76
    gamma-valerolactone 49.03
    n-decanol 3.74
    triethyl phosphate 10.03
    4-methyl-2-pentanol 2.75
    propionitrile 9.59
    vinylene carbonate 29.32
    1,1,2-trichlorotrifluoroethane 29.28
    DMS 14.85
    cumene 5.38
    2-octanol 3.12
    2-hexanone 10.81
    octyl acetate 8.34
    limonene 6.53
    1,2-dimethoxyethane 15.25
    ethyl orthosilicate 8.33
    tributyl phosphate 9.31
    diacetone alcohol 13.62
    N,N-dimethylaniline 10.12
    acrylonitrile 16.85
    aniline 12.43
    1,3-propanediol 4.9
    bromobenzene 23.16
    dibromomethane 17.93
    1,1,2,2-tetrachloroethane 40.32
    2-methyl-cyclohexyl acetate 15.21
    tetrabutyl urea 15.35
    diisobutyl methanol 3.71
    2-phenylethanol 21.73
    styrene 6.32
    dioctyl adipate 11.01
    dimethyl sulfate 23.02
    ethyl butyrate 9.03
    methyl lactate 11.08
    butyl lactate 9.41
    diethyl carbonate 8.48
    propanediol butyl ether 7.47
    triethyl orthoformate 8.06
    p-tert-butyltoluene 5.71
    methyl 4-tert-butylbenzoate 19.61
    morpholine 14.92
    tert-butylamine 1.72
    n-dodecanol 3.1
    dimethoxymethane 17.35
    ethylene carbonate 23.55
    cyrene 28.08
    2-ethoxyethyl acetate 11.37
    2-ethylhexyl acetate 11.72
    1,2,4-trichlorobenzene 30.51
    4-methylpyridine 29.95
    dibutyl ether 2.62
    2,6-dimethyl-4-heptanol 3.71
    DEF 15.7
    dimethyl isosorbide 31.8
    tetrachloroethylene 24.83
    eugenol 20.94
    triacetin 13.52
    span 80 11.34
    1,4-butanediol 3.21
    1,1-dichloroethane 14.12
    2-methyl-1-pentanol 4.06
    methyl formate 13.24
    2-methyl-1-butanol 3.08
    n-decane 0.47
    butyronitrile 8.0
    3,7-dimethyl-1-octanol 4.91
    1-chlorooctane 2.89
    1-chlorotetradecane 1.84
    n-nonane 0.31
    undecane 0.42
    tert-butylcyclohexane 0.51
    cyclooctane 0.25
    cyclopentanol 7.38
    tetrahydropyran 8.55
    tert-amyl methyl ether 2.07
    2,5,8-trioxanonane 19.33
    1-hexene 0.61
    2-isopropoxyethanol 6.7
    2,2,2-trifluoroethanol 6.31
    methyl butyrate 12.2

    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