(5S)-5-[(5R,11R)-5,11-Dihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]dihydro-3-(2-oxopropyl)-2(3H)-furanone

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  • Identifiers

    CAS number
    255900-36-8

    Molecular formula
    C37H66O8

    SMILES
    CCCCCCCCCC[C@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCC[C@H](CCCC[C@H]3CC(C(=O)O3)CC(=O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 35.49%
    Lactonic 33.65%
    Fruity 32.23%
    Peach 31.9%
    Fresh 30.15%
    Sweet 29.93%
    Odorless 28.93%
    Milky 26.25%
    Buttery 24.37%
    Fatty 24.2%

     

    Flavor
    Fatty 35.77%
    Oily 29.77%
    Mild 27.33%
    Floral 26.49%
    Waxy 26.13%
    Herbal 25.05%
    Green 24.97%
    Odorless 24.59%
    Bland 23.31%
    Fresh 23.02%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.5

    pKa est.
    7.94 (neutral)

    Molecular weight
    638.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    1538°C

    Flash point

    • 247.78 ˚C est.

  • Synonyms

    • DTXSID001099953
    • (5S)-5-[(5R,11R)-5,11-Dihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]dihydro-3-(2-oxopropyl)-2(3H)-furanone
    • 255900-36-8
    • 255900-36-8

  • Applications

    Applications for (5S)-5-[(5R,11R)-5,11-Dihydroxy-11-[(2R,2a(2)R,5R,5a(2)R)-octahydro-5a(2)-[(1R)-1-hydroxyundecyl][2,2a(2)-bifuran]-5-yl]undecyl]dihydro-3-(2-oxopropyl)-2(3H)-furanone (CAS number: 255900-36-8) are typically found in specialty chemical sectors as a chiral intermediate and fragrance-related ingredient; it can serve as a building block for fine chemicals and for pharmaceutical or agrochemical synthesis, and may function as a fragrance component in aroma formulations as an odorant or fixative. In cosmetics and personal care, it may be explored as a scent ingredient within sophisticated fragrance blends; in polymers and coatings, its lactone functionality and bulky side groups can act as a specialty monomer or crosslinking precursor under controlled processing; in industrial manufacturing, it is often evaluated for use as an intermediate in the synthesis of advanced materials and specialty polymers.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.12
    methanol 16.31
    isopropanol 4.79
    water 0.19
    ethyl acetate 20.7
    n-propanol 11.86
    acetone 22.91
    n-butanol 10.49
    acetonitrile 7.21
    DMF 46.82
    toluene 7.55
    isobutanol 6.88
    1,4-dioxane 37.0
    methyl acetate 17.32
    THF 112.33
    2-butanone 28.75
    n-pentanol 9.91
    sec-butanol 7.84
    n-hexane 0.46
    ethylene glycol 2.23
    NMP 164.16
    cyclohexane 0.8
    DMSO 66.57
    n-butyl acetate 16.44
    n-octanol 12.46
    chloroform 74.88
    n-propyl acetate 17.4
    acetic acid 49.77
    dichloromethane 71.98
    cyclohexanone 74.32
    propylene glycol 4.87
    isopropyl acetate 18.06
    DMAc 130.54
    2-ethoxyethanol 37.95
    isopentanol 8.25
    n-heptane 0.54
    ethyl formate 18.64
    1,2-dichloroethane 30.17
    n-hexanol 6.99
    2-methoxyethanol 41.31
    isobutyl acetate 11.5
    tetrachloromethane 8.74
    n-pentyl acetate 35.99
    transcutol 137.58
    n-heptanol 11.33
    ethylbenzene 5.46
    MIBK 16.54
    2-propoxyethanol 36.55
    tert-butanol 5.19
    MTBE 8.44
    2-butoxyethanol 46.73
    propionic acid 22.3
    o-xylene 6.6
    formic acid 23.84
    diethyl ether 8.06
    m-xylene 5.54
    p-xylene 6.18
    chlorobenzene 16.25
    dimethyl carbonate 17.16
    n-octane 0.41
    formamide 27.48
    cyclopentanone 93.87
    2-pentanone 25.57
    anisole 15.14
    cyclopentyl methyl ether 34.14
    gamma-butyrolactone 119.9
    1-methoxy-2-propanol 34.59
    pyridine 37.56
    3-pentanone 21.61
    furfural 93.25
    n-dodecane 0.37
    diethylene glycol 17.04
    diisopropyl ether 2.76
    tert-amyl alcohol 8.75
    acetylacetone 39.97
    n-hexadecane 0.43
    acetophenone 26.72
    methyl propionate 24.28
    isopentyl acetate 17.76
    trichloroethylene 82.93
    n-nonanol 13.48
    cyclohexanol 13.53
    benzyl alcohol 15.94
    2-ethylhexanol 5.75
    isooctanol 9.33
    dipropyl ether 8.16
    1,2-dichlorobenzene 20.05
    ethyl lactate 18.12
    propylene carbonate 57.68
    n-methylformamide 27.74
    2-pentanol 5.88
    n-pentane 0.38
    1-propoxy-2-propanol 27.45
    1-methoxy-2-propyl acetate 33.09
    2-(2-methoxypropoxy) propanol 40.2
    mesitylene 2.99
    ε-caprolactone 97.96
    p-cymene 3.99
    epichlorohydrin 106.12
    1,1,1-trichloroethane 25.25
    2-aminoethanol 7.74
    morpholine-4-carbaldehyde 111.57
    sulfolane 182.93
    2,2,4-trimethylpentane 0.53
    2-methyltetrahydrofuran 51.12
    n-hexyl acetate 39.52
    isooctane 0.25
    2-(2-butoxyethoxy)ethanol 58.58
    sec-butyl acetate 14.03
    tert-butyl acetate 20.99
    decalin 0.98
    glycerin 12.44
    diglyme 106.81
    acrylic acid 23.75
    isopropyl myristate 10.21
    n-butyric acid 40.89
    acetyl acetate 20.81
    di(2-ethylhexyl) phthalate 15.17
    ethyl propionate 17.63
    nitromethane 68.91
    1,2-diethoxyethane 27.13
    benzonitrile 14.95
    trioctyl phosphate 10.74
    1-bromopropane 11.44
    gamma-valerolactone 187.85
    n-decanol 7.49
    triethyl phosphate 13.2
    4-methyl-2-pentanol 4.2
    propionitrile 6.99
    vinylene carbonate 53.94
    1,1,2-trichlorotrifluoroethane 104.83
    DMS 21.37
    cumene 4.01
    2-octanol 7.42
    2-hexanone 19.83
    octyl acetate 17.07
    limonene 5.77
    1,2-dimethoxyethane 44.05
    ethyl orthosilicate 12.93
    tributyl phosphate 12.62
    diacetone alcohol 31.75
    N,N-dimethylaniline 12.84
    acrylonitrile 11.22
    aniline 12.48
    1,3-propanediol 13.1
    bromobenzene 16.27
    dibromomethane 32.36
    1,1,2,2-tetrachloroethane 68.96
    2-methyl-cyclohexyl acetate 19.82
    tetrabutyl urea 18.68
    diisobutyl methanol 3.19
    2-phenylethanol 14.23
    styrene 5.67
    dioctyl adipate 21.48
    dimethyl sulfate 48.89
    ethyl butyrate 16.44
    methyl lactate 25.97
    butyl lactate 34.95
    diethyl carbonate 10.23
    propanediol butyl ether 36.76
    triethyl orthoformate 18.31
    p-tert-butyltoluene 3.56
    methyl 4-tert-butylbenzoate 44.19
    morpholine 58.25
    tert-butylamine 2.48
    n-dodecanol 4.27
    dimethoxymethane 36.95
    ethylene carbonate 43.42
    cyrene 52.31
    2-ethoxyethyl acetate 56.13
    2-ethylhexyl acetate 14.56
    1,2,4-trichlorobenzene 29.05
    4-methylpyridine 30.62
    dibutyl ether 11.62
    2,6-dimethyl-4-heptanol 3.19
    DEF 38.75
    dimethyl isosorbide 72.79
    tetrachloroethylene 43.17
    eugenol 38.76
    triacetin 56.56
    span 80 36.49
    1,4-butanediol 6.31
    1,1-dichloroethane 20.17
    2-methyl-1-pentanol 9.5
    methyl formate 22.05
    2-methyl-1-butanol 10.0
    n-decane 0.91
    butyronitrile 8.01
    3,7-dimethyl-1-octanol 9.04
    1-chlorooctane 6.64
    1-chlorotetradecane 1.69
    n-nonane 0.71
    undecane 0.54
    tert-butylcyclohexane 0.66
    cyclooctane 0.47
    cyclopentanol 18.16
    tetrahydropyran 32.31
    tert-amyl methyl ether 11.16
    2,5,8-trioxanonane 62.54
    1-hexene 2.36
    2-isopropoxyethanol 24.15
    2,2,2-trifluoroethanol 28.7
    methyl butyrate 25.7

    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