rel-5-Methyl-3-[(11R)-2,6,11-trihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]-2(5H)-furanone

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  • Identifiers

    CAS number
    194413-43-9

    Molecular formula
    C35H62O8

    SMILES
    CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC(CCCC(CC3=CC(OC3=O)C)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 36.56%
    Odorless 33.64%
    Sweet 33.36%
    Fruity 33.34%
    Lactonic 33.05%
    Peach 30.51%
    Fresh 28.45%
    Milky 26.39%
    Buttery 26.0%
    Fatty 24.27%

     

    Flavor
    Fatty 30.93%
    Odorless 29.2%
    Bitter 27.28%
    Mild 25.76%
    Bland 25.68%
    Sweet-like 22.51%
    Herbal 22.23%
    Oily 21.46%
    Cedarleaf 21.18%
    Mentholic 20.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.9

    pKa est.
    7.83 (neutral)

    Molecular weight
    610.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2061°C

    Flash point

    • 240.89 ˚C est.

  • Synonyms

    • DTXSID801101227
    • 194413-43-9
    • 2(5H)-Furanone, 5-methyl-3-[(11R)-2,6,11-trihydroxy-11-[(2R,2'R,5R,5'R)-octahydro-5'-[(1R)-1-hydroxyundecyl][2,2'-bifuran]-5-yl]undecyl]-, rel-
    • rel-5-Methyl-3-[(11R)-2,6,11-trihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]-2(5H)-furanone
    • 194413-43-9

  • Applications

    The chemical name: rel-5-Methyl-3-[(11R)-2,6,11-trihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]-2(5H)-furanone (CAS 194413-43-9) is typically considered in perfumery as an odorant and potential fixative, helping to impart complex fruity and floral notes. It may also be evaluated as a flavor contributor in certain food-grade aroma formulations, and in cosmetics/personal care as a fragrance ingredient. In household products, it can serve as a fragrance additive for air fresheners and cleaners. In industrial manufacturing, the compound may be explored as a chiral intermediate or as a specialty monomer/additive in polymer or coating formulations, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.66
    methanol 12.99
    isopropanol 1.87
    water 0.18
    ethyl acetate 7.9
    n-propanol 5.67
    acetone 10.04
    n-butanol 4.78
    acetonitrile 2.78
    DMF 25.94
    toluene 3.69
    isobutanol 2.96
    1,4-dioxane 18.82
    methyl acetate 6.64
    THF 56.82
    2-butanone 11.61
    n-pentanol 4.49
    sec-butanol 3.08
    n-hexane 0.21
    ethylene glycol 1.49
    NMP 95.22
    cyclohexane 0.37
    DMSO 39.77
    n-butyl acetate 5.97
    n-octanol 7.04
    chloroform 31.53
    n-propyl acetate 6.28
    acetic acid 26.52
    dichloromethane 29.79
    cyclohexanone 33.67
    propylene glycol 2.97
    isopropyl acetate 6.6
    DMAc 71.9
    2-ethoxyethanol 20.94
    isopentanol 3.71
    n-heptane 0.28
    ethyl formate 7.9
    1,2-dichloroethane 12.15
    n-hexanol 3.14
    2-methoxyethanol 26.29
    isobutyl acetate 4.32
    tetrachloromethane 3.61
    n-pentyl acetate 17.35
    transcutol 83.42
    n-heptanol 6.48
    ethylbenzene 2.61
    MIBK 6.82
    2-propoxyethanol 20.87
    tert-butanol 2.0
    MTBE 3.37
    2-butoxyethanol 27.46
    propionic acid 10.96
    o-xylene 3.28
    formic acid 16.98
    diethyl ether 3.4
    m-xylene 2.85
    p-xylene 2.66
    chlorobenzene 6.46
    dimethyl carbonate 8.68
    n-octane 0.21
    formamide 17.62
    cyclopentanone 45.14
    2-pentanone 10.37
    anisole 7.5
    cyclopentyl methyl ether 16.78
    gamma-butyrolactone 56.18
    1-methoxy-2-propanol 19.69
    pyridine 17.98
    3-pentanone 9.1
    furfural 47.52
    n-dodecane 0.19
    diethylene glycol 10.96
    diisopropyl ether 1.11
    tert-amyl alcohol 3.63
    acetylacetone 17.78
    n-hexadecane 0.22
    acetophenone 12.9
    methyl propionate 10.4
    isopentyl acetate 6.69
    trichloroethylene 34.89
    n-nonanol 7.74
    cyclohexanol 6.27
    benzyl alcohol 8.7
    2-ethylhexanol 2.61
    isooctanol 5.19
    dipropyl ether 3.7
    1,2-dichlorobenzene 8.2
    ethyl lactate 8.49
    propylene carbonate 24.61
    n-methylformamide 15.37
    2-pentanol 2.36
    n-pentane 0.17
    1-propoxy-2-propanol 14.31
    1-methoxy-2-propyl acetate 14.91
    2-(2-methoxypropoxy) propanol 23.54
    mesitylene 1.47
    ε-caprolactone 44.79
    p-cymene 1.84
    epichlorohydrin 51.27
    1,1,1-trichloroethane 8.62
    2-aminoethanol 5.01
    morpholine-4-carbaldehyde 67.16
    sulfolane 99.14
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 21.6
    n-hexyl acetate 19.31
    isooctane 0.12
    2-(2-butoxyethoxy)ethanol 34.88
    sec-butyl acetate 5.05
    tert-butyl acetate 8.63
    decalin 0.46
    glycerin 8.87
    diglyme 62.2
    acrylic acid 12.65
    isopropyl myristate 4.71
    n-butyric acid 17.45
    acetyl acetate 8.5
    di(2-ethylhexyl) phthalate 8.01
    ethyl propionate 6.82
    nitromethane 33.79
    1,2-diethoxyethane 13.26
    benzonitrile 6.51
    trioctyl phosphate 5.82
    1-bromopropane 4.22
    gamma-valerolactone 103.04
    n-decanol 4.19
    triethyl phosphate 5.82
    4-methyl-2-pentanol 1.84
    propionitrile 2.79
    vinylene carbonate 23.99
    1,1,2-trichlorotrifluoroethane 60.68
    DMS 10.25
    cumene 1.89
    2-octanol 3.83
    2-hexanone 7.85
    octyl acetate 8.29
    limonene 2.64
    1,2-dimethoxyethane 23.48
    ethyl orthosilicate 6.0
    tributyl phosphate 5.95
    diacetone alcohol 14.99
    N,N-dimethylaniline 6.67
    acrylonitrile 5.1
    aniline 6.41
    1,3-propanediol 7.49
    bromobenzene 6.37
    dibromomethane 13.06
    1,1,2,2-tetrachloroethane 30.11
    2-methyl-cyclohexyl acetate 8.9
    tetrabutyl urea 9.35
    diisobutyl methanol 1.5
    2-phenylethanol 7.3
    styrene 2.64
    dioctyl adipate 10.22
    dimethyl sulfate 24.71
    ethyl butyrate 6.25
    methyl lactate 14.29
    butyl lactate 18.76
    diethyl carbonate 3.9
    propanediol butyl ether 23.13
    triethyl orthoformate 8.0
    p-tert-butyltoluene 1.67
    methyl 4-tert-butylbenzoate 24.56
    morpholine 30.67
    tert-butylamine 0.95
    n-dodecanol 2.31
    dimethoxymethane 21.71
    ethylene carbonate 18.59
    cyrene 32.6
    2-ethoxyethyl acetate 29.62
    2-ethylhexyl acetate 5.64
    1,2,4-trichlorobenzene 11.98
    4-methylpyridine 13.48
    dibutyl ether 5.31
    2,6-dimethyl-4-heptanol 1.5
    DEF 18.12
    dimethyl isosorbide 40.72
    tetrachloroethylene 20.73
    eugenol 22.21
    triacetin 28.37
    span 80 22.39
    1,4-butanediol 3.49
    1,1-dichloroethane 6.76
    2-methyl-1-pentanol 4.44
    methyl formate 11.62
    2-methyl-1-butanol 4.61
    n-decane 0.48
    butyronitrile 3.1
    3,7-dimethyl-1-octanol 4.76
    1-chlorooctane 3.28
    1-chlorotetradecane 0.83
    n-nonane 0.37
    undecane 0.28
    tert-butylcyclohexane 0.3
    cyclooctane 0.24
    cyclopentanol 8.24
    tetrahydropyran 14.01
    tert-amyl methyl ether 4.96
    2,5,8-trioxanonane 37.08
    1-hexene 0.92
    2-isopropoxyethanol 12.55
    2,2,2-trifluoroethanol 15.37
    methyl butyrate 9.6

    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