(5S)-5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one

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  • Identifiers

    CAS number
    123266-22-8

    Molecular formula
    C35H64O7

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

    Safety labels

  • Odor profile

    Fragrance
    Oily 37.93%
    Lactonic 34.96%
    Peach 32.29%
    Fresh 31.71%
    Fruity 30.67%
    Odorless 30.3%
    Sweet 29.13%
    Fatty 28.09%
    Milky 27.93%
    Waxy 27.71%

     

    Flavor
    Fatty 35.48%
    Oily 31.88%
    Waxy 30.71%
    Mild 30.53%
    Floral 28.26%
    Herbal 25.99%
    Odorless 25.41%
    Bland 25.07%
    Fresh 24.25%
    Green 24.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.1

    pKa est.
    8.4 (weak base)

    Molecular weight
    596.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1324°C

    Flash point

    • 250.59 ˚C est.

  • Synonyms

    • DTXSID901101387
    • 123266-22-8
    • (5S)-5-[(6R,11R)-6,11-Dihydroxy-11-[(2R,5R)-tetrahydro-5-[(1R)-1-hydroxytridecyl]-2-furanyl]undecyl]dihydro-3-(2-oxopropyl)-2(3H)-furanone
    • 123266-22-8

  • Applications

    Compound (5S)-5-[(6R,11R)-6,11-dihydroxy-11-[(2R,5R)-5-[(1R)-1-hydroxytridecyl]oxolan-2-yl]undecyl]-3-(2-oxopropyl)oxolan-2-one (CAS 123266-22-8) is considered for a range of real-world applications, primarily in fragrance and cosmetic industries as an odorant or fragrance intermediate; it may serve as a chiral building block or precursor for pharmaceutical and agrochemical synthesis; it could function as a niche monomer or additive in polymers and materials development; it may be used as a processing aid or stabilizing additive in coatings and inks; and in agriculture it is evaluated as a semiochemical or fragrance component for pest-control formulations, subject to local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.54
    methanol 9.56
    isopropanol 2.48
    water 0.1
    ethyl acetate 10.22
    n-propanol 5.61
    acetone 13.98
    n-butanol 4.99
    acetonitrile 3.72
    DMF 27.9
    toluene 4.75
    isobutanol 3.65
    1,4-dioxane 23.9
    methyl acetate 8.62
    THF 87.67
    2-butanone 16.02
    n-pentanol 6.2
    sec-butanol 4.03
    n-hexane 0.4
    ethylene glycol 1.07
    NMP 109.52
    cyclohexane 0.73
    DMSO 51.18
    n-butyl acetate 10.49
    n-octanol 9.22
    chloroform 44.93
    n-propyl acetate 11.36
    acetic acid 22.65
    dichloromethane 40.91
    cyclohexanone 50.88
    propylene glycol 2.44
    isopropyl acetate 10.3
    DMAc 88.82
    2-ethoxyethanol 22.61
    isopentanol 4.66
    n-heptane 0.45
    ethyl formate 9.48
    1,2-dichloroethane 18.57
    n-hexanol 4.44
    2-methoxyethanol 21.71
    isobutyl acetate 8.46
    tetrachloromethane 5.78
    n-pentyl acetate 26.76
    transcutol 108.52
    n-heptanol 7.96
    ethylbenzene 4.1
    MIBK 11.27
    2-propoxyethanol 22.35
    tert-butanol 3.35
    MTBE 5.9
    2-butoxyethanol 32.26
    propionic acid 10.03
    o-xylene 4.72
    formic acid 10.39
    diethyl ether 4.56
    m-xylene 3.9
    p-xylene 5.14
    chlorobenzene 9.75
    dimethyl carbonate 8.57
    n-octane 0.38
    formamide 13.11
    cyclopentanone 62.65
    2-pentanone 14.85
    anisole 10.76
    cyclopentyl methyl ether 23.07
    gamma-butyrolactone 70.19
    1-methoxy-2-propanol 18.72
    pyridine 22.85
    3-pentanone 12.44
    furfural 53.85
    n-dodecane 0.31
    diethylene glycol 9.99
    diisopropyl ether 1.87
    tert-amyl alcohol 5.63
    acetylacetone 24.42
    n-hexadecane 0.37
    acetophenone 18.27
    methyl propionate 11.77
    isopentyl acetate 12.36
    trichloroethylene 47.8
    n-nonanol 10.08
    cyclohexanol 8.12
    benzyl alcohol 10.18
    2-ethylhexanol 4.11
    isooctanol 6.92
    dipropyl ether 6.05
    1,2-dichlorobenzene 12.92
    ethyl lactate 10.79
    propylene carbonate 32.85
    n-methylformamide 13.35
    2-pentanol 2.97
    n-pentane 0.26
    1-propoxy-2-propanol 18.2
    1-methoxy-2-propyl acetate 20.44
    2-(2-methoxypropoxy) propanol 29.92
    mesitylene 2.33
    ε-caprolactone 58.55
    p-cymene 3.1
    epichlorohydrin 64.06
    1,1,1-trichloroethane 16.45
    2-aminoethanol 3.83
    morpholine-4-carbaldehyde 71.44
    sulfolane 128.57
    2,2,4-trimethylpentane 0.42
    2-methyltetrahydrofuran 34.46
    n-hexyl acetate 29.57
    isooctane 0.2
    2-(2-butoxyethoxy)ethanol 42.62
    sec-butyl acetate 9.62
    tert-butyl acetate 15.3
    decalin 0.89
    glycerin 6.42
    diglyme 81.6
    acrylic acid 10.45
    isopropyl myristate 7.82
    n-butyric acid 19.67
    acetyl acetate 10.69
    di(2-ethylhexyl) phthalate 11.32
    ethyl propionate 10.73
    nitromethane 34.99
    1,2-diethoxyethane 21.44
    benzonitrile 9.57
    trioctyl phosphate 7.64
    1-bromopropane 6.96
    gamma-valerolactone 115.02
    n-decanol 5.66
    triethyl phosphate 9.74
    4-methyl-2-pentanol 2.61
    propionitrile 3.77
    vinylene carbonate 29.67
    1,1,2-trichlorotrifluoroethane 61.86
    DMS 13.36
    cumene 3.28
    2-octanol 5.65
    2-hexanone 14.53
    octyl acetate 12.57
    limonene 4.49
    1,2-dimethoxyethane 32.45
    ethyl orthosilicate 10.13
    tributyl phosphate 9.37
    diacetone alcohol 21.81
    N,N-dimethylaniline 10.08
    acrylonitrile 5.86
    aniline 6.88
    1,3-propanediol 6.38
    bromobenzene 9.82
    dibromomethane 19.08
    1,1,2,2-tetrachloroethane 44.64
    2-methyl-cyclohexyl acetate 15.45
    tetrabutyl urea 14.73
    diisobutyl methanol 2.51
    2-phenylethanol 9.47
    styrene 4.06
    dioctyl adipate 16.61
    dimethyl sulfate 26.76
    ethyl butyrate 11.25
    methyl lactate 12.62
    butyl lactate 25.11
    diethyl carbonate 6.76
    propanediol butyl ether 26.7
    triethyl orthoformate 13.65
    p-tert-butyltoluene 2.9
    methyl 4-tert-butylbenzoate 32.51
    morpholine 35.14
    tert-butylamine 1.67
    n-dodecanol 3.26
    dimethoxymethane 21.81
    ethylene carbonate 24.19
    cyrene 37.98
    2-ethoxyethyl acetate 39.97
    2-ethylhexyl acetate 10.46
    1,2,4-trichlorobenzene 18.61
    4-methylpyridine 18.45
    dibutyl ether 9.82
    2,6-dimethyl-4-heptanol 2.51
    DEF 22.68
    dimethyl isosorbide 56.78
    tetrachloroethylene 28.16
    eugenol 29.13
    triacetin 38.87
    span 80 26.61
    1,4-butanediol 3.59
    1,1-dichloroethane 12.0
    2-methyl-1-pentanol 6.43
    methyl formate 10.87
    2-methyl-1-butanol 5.38
    n-decane 0.8
    butyronitrile 4.5
    3,7-dimethyl-1-octanol 6.84
    1-chlorooctane 5.41
    1-chlorotetradecane 1.37
    n-nonane 0.64
    undecane 0.46
    tert-butylcyclohexane 0.62
    cyclooctane 0.39
    cyclopentanol 10.99
    tetrahydropyran 22.14
    tert-amyl methyl ether 7.61
    2,5,8-trioxanonane 48.57
    1-hexene 1.88
    2-isopropoxyethanol 15.87
    2,2,2-trifluoroethanol 13.12
    methyl butyrate 16.28

    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