(5S)-3-((2R,13R)-2,13-Dihydroxy-13-((2R,2'S,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-2(5H)-furanone

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  • Identifiers

    CAS number
    140224-67-5

    Molecular formula
    C37H66O7

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

    Safety labels

  • Odor profile

    Fragrance
    Oily 37.18%
    Lactonic 31.68%
    Odorless 31.61%
    Fruity 30.94%
    Waxy 30.22%
    Peach 29.99%
    Fresh 29.02%
    Fatty 28.99%
    Sweet 27.04%
    Milky 26.26%

     

    Flavor
    Fatty 31.74%
    Bland 28.15%
    Mild 27.0%
    Waxy 25.85%
    Odorless 25.66%
    Oily 23.77%
    Herbal 21.63%
    Cedarleaf 21.18%
    Slightly waxy 21.05%
    Bitter 20.78%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.7

    pKa est.
    8.18 (weak base)

    Molecular weight
    622.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1670°C

    Flash point

    • 243.84 ˚C est.

  • Synonyms

    • Trilobacin
    • 140224-67-5
    • CHEBI:66270
    • DTXSID401101051
    • (2S)-4-((2R,13R)-2,13-dihydroxy-13-((2R,5R)-5-((2S,5R)-5-((1R)-1-hydroxyundecyl)oxolan-2-yl)oxolan-2-yl)tridecyl)-2-methyl-2H-furan-5-one
    • (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2S,5R)-5-[(1R)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one
    • RefChem:906210
    • DTXCID701532752
    • 2(5H)-Furanone, 3-(2,13-dihydroxy-13-(octahydro-5'-(1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-
    • (5S)-3-((2R,13R)-2,13-Dihydroxy-13-((2R,2'S,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-2(5H)-furanone
    • CHEMBL68179
    • (5S)-3-[(2R,13R)-2,13-Dihydroxy-13-[(2R,2a(2)S,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-5-methyl-2(5H)-furanone
    • (5S)-3-[(2R,13R)-2,13-dihydroxy-13-{(2R,2'S,5R,5'R)-5'-[(1R)-1-hydroxyundecyl]octahydro-2,2'-bifuran-5-yl}tridecyl]-5-methylfuran-2(5H)-one
    • 140224-67-5

  • Applications

    Compound (5S)-3-((2R,13R)-2,13-Dihydroxy-13-((2R,2'S,5R,5'R)-octahydro-5'-((1R)-1-hydroxyundecyl)(2,2'-bifuran)-5-yl)tridecyl)-5-methyl-2(5H)-furanone (CAS 140224-67-5) is primarily used as a fragrance/odorant component in fragrance formulations and cosmetic/personal care products, where it may also function as a fragrance fixative in perfumery. It may also be evaluated for household products with fragrances and for coatings/inks and polymer matrices as a fragrance additive or to support aroma stability, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.15
    methanol 12.39
    isopropanol 5.58
    water 0.21
    ethyl acetate 41.69
    n-propanol 11.99
    acetone 31.06
    n-butanol 12.57
    acetonitrile 9.73
    DMF 55.07
    toluene 17.76
    isobutanol 8.18
    1,4-dioxane 51.35
    methyl acetate 30.22
    THF 147.11
    2-butanone 45.24
    n-pentanol 11.67
    sec-butanol 10.08
    n-hexane 1.16
    ethylene glycol 1.71
    NMP 237.02
    cyclohexane 2.51
    DMSO 63.6
    n-butyl acetate 28.74
    n-octanol 16.68
    chloroform 147.48
    n-propyl acetate 31.17
    acetic acid 49.31
    dichloromethane 137.08
    cyclohexanone 115.31
    propylene glycol 3.93
    isopropyl acetate 33.82
    DMAc 173.41
    2-ethoxyethanol 37.5
    isopentanol 11.0
    n-heptane 1.42
    ethyl formate 25.45
    1,2-dichloroethane 58.41
    n-hexanol 9.56
    2-methoxyethanol 39.67
    isobutyl acetate 19.96
    tetrachloromethane 20.46
    n-pentyl acetate 63.75
    transcutol 156.82
    n-heptanol 15.48
    ethylbenzene 11.82
    MIBK 27.55
    2-propoxyethanol 41.09
    tert-butanol 6.88
    MTBE 15.74
    2-butoxyethanol 56.79
    propionic acid 28.03
    o-xylene 15.53
    formic acid 19.33
    diethyl ether 15.47
    m-xylene 12.92
    p-xylene 13.09
    chlorobenzene 33.85
    dimethyl carbonate 29.36
    n-octane 0.98
    formamide 25.84
    cyclopentanone 140.4
    2-pentanone 42.19
    anisole 27.17
    cyclopentyl methyl ether 61.88
    gamma-butyrolactone 179.38
    1-methoxy-2-propanol 37.28
    pyridine 61.34
    3-pentanone 40.12
    furfural 120.4
    n-dodecane 0.78
    diethylene glycol 16.62
    diisopropyl ether 6.12
    tert-amyl alcohol 12.78
    acetylacetone 63.71
    n-hexadecane 0.94
    acetophenone 44.63
    methyl propionate 44.53
    isopentyl acetate 30.69
    trichloroethylene 156.7
    n-nonanol 18.53
    cyclohexanol 21.67
    benzyl alcohol 22.38
    2-ethylhexanol 9.59
    isooctanol 13.92
    dipropyl ether 15.4
    1,2-dichlorobenzene 43.81
    ethyl lactate 25.77
    propylene carbonate 92.6
    n-methylformamide 29.51
    2-pentanol 9.08
    n-pentane 1.02
    1-propoxy-2-propanol 34.74
    1-methoxy-2-propyl acetate 51.88
    2-(2-methoxypropoxy) propanol 47.92
    mesitylene 7.04
    ε-caprolactone 155.25
    p-cymene 8.27
    epichlorohydrin 159.49
    1,1,1-trichloroethane 59.43
    2-aminoethanol 6.41
    morpholine-4-carbaldehyde 141.41
    sulfolane 258.87
    2,2,4-trimethylpentane 1.38
    2-methyltetrahydrofuran 86.49
    n-hexyl acetate 61.77
    isooctane 0.63
    2-(2-butoxyethoxy)ethanol 65.79
    sec-butyl acetate 26.94
    tert-butyl acetate 39.63
    decalin 2.51
    glycerin 9.87
    diglyme 134.16
    acrylic acid 27.86
    isopropyl myristate 16.77
    n-butyric acid 54.83
    acetyl acetate 39.08
    di(2-ethylhexyl) phthalate 21.08
    ethyl propionate 33.81
    nitromethane 82.1
    1,2-diethoxyethane 42.22
    benzonitrile 22.65
    trioctyl phosphate 15.34
    1-bromopropane 24.99
    gamma-valerolactone 245.64
    n-decanol 10.45
    triethyl phosphate 23.89
    4-methyl-2-pentanol 6.54
    propionitrile 10.61
    vinylene carbonate 83.42
    1,1,2-trichlorotrifluoroethane 138.3
    DMS 37.56
    cumene 8.32
    2-octanol 11.64
    2-hexanone 31.67
    octyl acetate 26.36
    limonene 12.61
    1,2-dimethoxyethane 54.81
    ethyl orthosilicate 23.58
    tributyl phosphate 18.95
    diacetone alcohol 43.41
    N,N-dimethylaniline 22.56
    acrylonitrile 15.71
    aniline 21.87
    1,3-propanediol 11.9
    bromobenzene 37.17
    dibromomethane 69.42
    1,1,2,2-tetrachloroethane 133.87
    2-methyl-cyclohexyl acetate 34.01
    tetrabutyl urea 27.31
    diisobutyl methanol 5.86
    2-phenylethanol 20.55
    styrene 12.24
    dioctyl adipate 33.6
    dimethyl sulfate 75.44
    ethyl butyrate 30.85
    methyl lactate 33.8
    butyl lactate 52.53
    diethyl carbonate 19.25
    propanediol butyl ether 38.3
    triethyl orthoformate 32.15
    p-tert-butyltoluene 7.63
    methyl 4-tert-butylbenzoate 66.62
    morpholine 77.42
    tert-butylamine 3.91
    n-dodecanol 6.23
    dimethoxymethane 48.45
    ethylene carbonate 70.78
    cyrene 65.56
    2-ethoxyethyl acetate 92.56
    2-ethylhexyl acetate 27.06
    1,2,4-trichlorobenzene 59.77
    4-methylpyridine 50.66
    dibutyl ether 20.13
    2,6-dimethyl-4-heptanol 5.86
    DEF 64.88
    dimethyl isosorbide 98.74
    tetrachloroethylene 83.37
    eugenol 51.89
    triacetin 87.18
    span 80 44.72
    1,4-butanediol 5.88
    1,1-dichloroethane 43.62
    2-methyl-1-pentanol 13.04
    methyl formate 24.93
    2-methyl-1-butanol 13.3
    n-decane 1.97
    butyronitrile 11.74
    3,7-dimethyl-1-octanol 13.04
    1-chlorooctane 12.22
    1-chlorotetradecane 3.2
    n-nonane 1.57
    undecane 1.16
    tert-butylcyclohexane 1.7
    cyclooctane 1.42
    cyclopentanol 27.27
    tetrahydropyran 56.47
    tert-amyl methyl ether 22.37
    2,5,8-trioxanonane 76.24
    1-hexene 4.94
    2-isopropoxyethanol 28.23
    2,2,2-trifluoroethanol 34.06
    methyl butyrate 45.23

    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