(5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone

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  • Identifiers

    CAS number
    164991-79-1

    Molecular formula
    C37H66O8

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

    Safety labels

  • Odor profile

    Fragrance
    Oily 37.38%
    Fruity 33.6%
    Odorless 32.69%
    Lactonic 32.35%
    Sweet 32.23%
    Peach 30.23%
    Fresh 29.55%
    Milky 25.94%
    Fatty 24.65%
    Buttery 24.52%

     

    Flavor
    Fatty 31.2%
    Odorless 28.22%
    Mild 26.56%
    Bland 25.83%
    Bitter 24.16%
    Herbal 23.33%
    Oily 22.72%
    Sweet-like 21.9%
    Waxy 21.42%
    Cedarleaf 21.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.8

    pKa est.
    8.26 (weak base)

    Molecular weight
    638.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2150°C

    Flash point

    • 248.86 ˚C est.

  • Synonyms

    • CHEMBL447889
    • SCHEMBL11961377
    • DTXSID801100524
    • (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone
    • 164991-79-1
    • 164991-79-1

  • Applications

    (5S)-5-Methyl-3-[(2R,8R,13R)-2,8,13-trihydroxy-13-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1S)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]tridecyl]-2(5H)-furanone; CAS 164991-79-1 is a highly functionalized lactone and long-chain polyol, typically considered a specialty intermediate in industrial synthesis, notably as a chiral scaffold for pharmaceutical and agrochemical development. In perfumery and cosmetics, it may be evaluated as an odorant or fragrance ingredient and/or fixative. In industrial manufacturing, it could serve as a chiral intermediate or building block for the synthesis of advanced chemicals. In polymers, plastics, or coatings, it could function as a functional monomer or crosslinking precursor for specialized polymers or coatings. It may also be explored as a fragrance component in cleaning products, subject to regulatory requirements and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.36
    methanol 15.47
    isopropanol 3.45
    water 0.18
    ethyl acetate 12.98
    n-propanol 8.59
    acetone 17.84
    n-butanol 7.33
    acetonitrile 4.61
    DMF 34.8
    toluene 5.6
    isobutanol 4.95
    1,4-dioxane 28.44
    methyl acetate 10.9
    THF 89.57
    2-butanone 19.6
    n-pentanol 7.21
    sec-butanol 5.35
    n-hexane 0.38
    ethylene glycol 1.81
    NMP 121.21
    cyclohexane 0.66
    DMSO 59.04
    n-butyl acetate 10.37
    n-octanol 10.7
    chloroform 48.9
    n-propyl acetate 10.79
    acetic acid 35.77
    dichloromethane 45.2
    cyclohexanone 52.48
    propylene glycol 3.83
    isopropyl acetate 11.18
    DMAc 96.74
    2-ethoxyethanol 28.31
    isopentanol 6.01
    n-heptane 0.48
    ethyl formate 11.91
    1,2-dichloroethane 19.59
    n-hexanol 5.33
    2-methoxyethanol 32.58
    isobutyl acetate 7.43
    tetrachloromethane 5.97
    n-pentyl acetate 28.01
    transcutol 108.9
    n-heptanol 10.03
    ethylbenzene 4.24
    MIBK 11.55
    2-propoxyethanol 28.79
    tert-butanol 3.77
    MTBE 6.06
    2-butoxyethanol 38.27
    propionic acid 15.19
    o-xylene 5.03
    formic acid 18.39
    diethyl ether 5.94
    m-xylene 4.41
    p-xylene 4.56
    chlorobenzene 10.19
    dimethyl carbonate 12.38
    n-octane 0.38
    formamide 20.56
    cyclopentanone 68.62
    2-pentanone 17.21
    anisole 10.97
    cyclopentyl methyl ether 25.46
    gamma-butyrolactone 79.62
    1-methoxy-2-propanol 26.33
    pyridine 25.88
    3-pentanone 14.99
    furfural 61.76
    n-dodecane 0.34
    diethylene glycol 14.07
    diisopropyl ether 2.0
    tert-amyl alcohol 6.29
    acetylacetone 27.71
    n-hexadecane 0.39
    acetophenone 19.05
    methyl propionate 15.93
    isopentyl acetate 11.73
    trichloroethylene 52.1
    n-nonanol 11.67
    cyclohexanol 9.68
    benzyl alcohol 12.16
    2-ethylhexanol 4.33
    isooctanol 8.09
    dipropyl ether 6.35
    1,2-dichlorobenzene 12.58
    ethyl lactate 12.45
    propylene carbonate 35.97
    n-methylformamide 19.74
    2-pentanol 4.09
    n-pentane 0.32
    1-propoxy-2-propanol 20.71
    1-methoxy-2-propyl acetate 22.51
    2-(2-methoxypropoxy) propanol 32.09
    mesitylene 2.34
    ε-caprolactone 65.79
    p-cymene 2.99
    epichlorohydrin 74.98
    1,1,1-trichloroethane 15.84
    2-aminoethanol 6.25
    morpholine-4-carbaldehyde 84.42
    sulfolane 137.02
    2,2,4-trimethylpentane 0.41
    2-methyltetrahydrofuran 35.86
    n-hexyl acetate 30.02
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 46.45
    sec-butyl acetate 8.76
    tert-butyl acetate 14.13
    decalin 0.78
    glycerin 10.31
    diglyme 81.68
    acrylic acid 16.47
    isopropyl myristate 7.88
    n-butyric acid 25.83
    acetyl acetate 13.49
    di(2-ethylhexyl) phthalate 11.87
    ethyl propionate 11.18
    nitromethane 46.88
    1,2-diethoxyethane 21.1
    benzonitrile 10.08
    trioctyl phosphate 8.96
    1-bromopropane 7.47
    gamma-valerolactone 138.45
    n-decanol 6.5
    triethyl phosphate 8.77
    4-methyl-2-pentanol 3.07
    propionitrile 4.58
    vinylene carbonate 34.09
    1,1,2-trichlorotrifluoroethane 75.36
    DMS 15.45
    cumene 3.09
    2-octanol 6.33
    2-hexanone 13.79
    octyl acetate 13.17
    limonene 4.38
    1,2-dimethoxyethane 33.41
    ethyl orthosilicate 9.1
    tributyl phosphate 9.52
    diacetone alcohol 22.48
    N,N-dimethylaniline 9.72
    acrylonitrile 7.56
    aniline 9.06
    1,3-propanediol 10.07
    bromobenzene 10.12
    dibromomethane 21.2
    1,1,2,2-tetrachloroethane 46.36
    2-methyl-cyclohexyl acetate 14.06
    tetrabutyl urea 14.71
    diisobutyl methanol 2.56
    2-phenylethanol 10.83
    styrene 4.12
    dioctyl adipate 16.21
    dimethyl sulfate 34.3
    ethyl butyrate 10.38
    methyl lactate 18.94
    butyl lactate 27.88
    diethyl carbonate 6.35
    propanediol butyl ether 31.13
    triethyl orthoformate 12.39
    p-tert-butyltoluene 2.7
    methyl 4-tert-butylbenzoate 34.71
    morpholine 43.47
    tert-butylamine 1.81
    n-dodecanol 3.69
    dimethoxymethane 30.45
    ethylene carbonate 27.61
    cyrene 41.44
    2-ethoxyethyl acetate 43.34
    2-ethylhexyl acetate 9.7
    1,2,4-trichlorobenzene 18.09
    4-methylpyridine 20.12
    dibutyl ether 8.85
    2,6-dimethyl-4-heptanol 2.56
    DEF 27.13
    dimethyl isosorbide 54.69
    tetrachloroethylene 30.42
    eugenol 30.25
    triacetin 40.2
    span 80 31.0
    1,4-butanediol 4.95
    1,1-dichloroethane 12.33
    2-methyl-1-pentanol 7.12
    methyl formate 15.79
    2-methyl-1-butanol 7.26
    n-decane 0.83
    butyronitrile 5.12
    3,7-dimethyl-1-octanol 7.44
    1-chlorooctane 5.43
    1-chlorotetradecane 1.43
    n-nonane 0.65
    undecane 0.49
    tert-butylcyclohexane 0.52
    cyclooctane 0.4
    cyclopentanol 13.29
    tetrahydropyran 23.76
    tert-amyl methyl ether 8.01
    2,5,8-trioxanonane 49.08
    1-hexene 1.7
    2-isopropoxyethanol 18.25
    2,2,2-trifluoroethanol 20.53
    methyl butyrate 15.74

    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