(5S)-3-[(2R,13R)-2,13-Dihydroxy-8-oxo-13-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone

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  • Identifiers

    CAS number
    172488-91-4

    Molecular formula
    C35H62O7

    SMILES
    CCCCCCCCCCCC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCC(=O)CCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 34.46%
    Oily 33.77%
    Lactonic 33.25%
    Peach 30.15%
    Fresh 27.9%
    Milky 26.89%
    Fatty 26.28%
    Fruity 25.03%
    Waxy 24.61%
    Sweet 24.29%

     

    Flavor
    Bland 28.65%
    Odorless 28.33%
    Mild 28.16%
    Herbal 27.46%
    Fatty 27.34%
    Oily 25.16%
    Waxy 23.37%
    Bitter 22.54%
    Cedarleaf 20.97%
    Slightly waxy 20.94%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.9

    pKa est.
    8.85 (weak base)

    Molecular weight
    594.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1576°C

    Flash point

    • 246.09 ˚C est.

  • Synonyms

    • CHEMBL450539
    • DTXSID401102580
    • (5S)-3-[(2R,13R)-2,13-Dihydroxy-8-oxo-13-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone
    • 172488-91-4
    • 172488-91-4

  • Applications

    The chemical (5S)-3-[(2R,13R)-2,13-Dihydroxy-8-oxo-13-[(2R,5S)-tetrahydro-5-[(1S)-1-hydroxytridecyl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone (CAS 172488-91-4) is primarily used in perfumery as an odorant and potential fixative; it is also evaluated for cosmetic and personal care formulations as a fragrance ingredient; in household products it can impart or modify scent; it may be employed as a fragrance additive in coatings and inks; and it can serve as an intermediate in fragrance synthesis for industrial manufacturing, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.73
    methanol 10.19
    isopropanol 2.4
    water 0.07
    ethyl acetate 8.26
    n-propanol 5.92
    acetone 14.22
    n-butanol 4.95
    acetonitrile 3.59
    DMF 24.64
    toluene 4.65
    isobutanol 3.57
    1,4-dioxane 22.24
    methyl acetate 7.45
    THF 74.47
    2-butanone 15.48
    n-pentanol 6.11
    sec-butanol 3.86
    n-hexane 0.35
    ethylene glycol 0.86
    NMP 89.92
    cyclohexane 0.63
    DMSO 41.6
    n-butyl acetate 7.89
    n-octanol 8.31
    chloroform 42.56
    n-propyl acetate 8.88
    acetic acid 19.17
    dichloromethane 39.7
    cyclohexanone 46.79
    propylene glycol 2.05
    isopropyl acetate 7.92
    DMAc 78.21
    2-ethoxyethanol 20.26
    isopentanol 4.45
    n-heptane 0.38
    ethyl formate 7.91
    1,2-dichloroethane 17.34
    n-hexanol 4.06
    2-methoxyethanol 19.41
    isobutyl acetate 6.63
    tetrachloromethane 4.89
    n-pentyl acetate 22.59
    transcutol 92.21
    n-heptanol 7.48
    ethylbenzene 3.95
    MIBK 9.36
    2-propoxyethanol 19.59
    tert-butanol 3.03
    MTBE 5.12
    2-butoxyethanol 28.48
    propionic acid 8.79
    o-xylene 4.4
    formic acid 8.67
    diethyl ether 4.23
    m-xylene 3.58
    p-xylene 4.7
    chlorobenzene 8.7
    dimethyl carbonate 6.96
    n-octane 0.33
    formamide 11.46
    cyclopentanone 53.91
    2-pentanone 12.97
    anisole 9.75
    cyclopentyl methyl ether 18.59
    gamma-butyrolactone 54.4
    1-methoxy-2-propanol 15.44
    pyridine 22.0
    3-pentanone 11.28
    furfural 44.05
    n-dodecane 0.28
    diethylene glycol 8.58
    diisopropyl ether 1.46
    tert-amyl alcohol 4.96
    acetylacetone 20.41
    n-hexadecane 0.33
    acetophenone 16.43
    methyl propionate 9.61
    isopentyl acetate 9.26
    trichloroethylene 44.45
    n-nonanol 9.02
    cyclohexanol 7.24
    benzyl alcohol 9.9
    2-ethylhexanol 3.49
    isooctanol 6.28
    dipropyl ether 4.75
    1,2-dichlorobenzene 11.37
    ethyl lactate 8.4
    propylene carbonate 23.94
    n-methylformamide 11.76
    2-pentanol 2.71
    n-pentane 0.24
    1-propoxy-2-propanol 14.38
    1-methoxy-2-propyl acetate 15.13
    2-(2-methoxypropoxy) propanol 25.01
    mesitylene 2.04
    ε-caprolactone 47.95
    p-cymene 2.57
    epichlorohydrin 55.03
    1,1,1-trichloroethane 13.73
    2-aminoethanol 3.35
    morpholine-4-carbaldehyde 60.12
    sulfolane 96.58
    2,2,4-trimethylpentane 0.35
    2-methyltetrahydrofuran 28.53
    n-hexyl acetate 24.6
    isooctane 0.16
    2-(2-butoxyethoxy)ethanol 36.54
    sec-butyl acetate 7.35
    tert-butyl acetate 11.21
    decalin 0.77
    glycerin 5.23
    diglyme 66.83
    acrylic acid 8.87
    isopropyl myristate 6.44
    n-butyric acid 15.92
    acetyl acetate 8.78
    di(2-ethylhexyl) phthalate 9.92
    ethyl propionate 8.18
    nitromethane 28.86
    1,2-diethoxyethane 18.43
    benzonitrile 8.95
    trioctyl phosphate 6.65
    1-bromopropane 6.51
    gamma-valerolactone 99.34
    n-decanol 5.07
    triethyl phosphate 7.04
    4-methyl-2-pentanol 2.26
    propionitrile 3.74
    vinylene carbonate 22.63
    1,1,2-trichlorotrifluoroethane 50.22
    DMS 10.72
    cumene 2.94
    2-octanol 5.04
    2-hexanone 13.13
    octyl acetate 10.31
    limonene 3.72
    1,2-dimethoxyethane 28.66
    ethyl orthosilicate 7.5
    tributyl phosphate 7.7
    diacetone alcohol 16.58
    N,N-dimethylaniline 8.93
    acrylonitrile 5.71
    aniline 6.58
    1,3-propanediol 5.97
    bromobenzene 8.66
    dibromomethane 17.91
    1,1,2,2-tetrachloroethane 41.05
    2-methyl-cyclohexyl acetate 12.07
    tetrabutyl urea 12.61
    diisobutyl methanol 2.02
    2-phenylethanol 8.75
    styrene 3.91
    dioctyl adipate 13.5
    dimethyl sulfate 19.35
    ethyl butyrate 8.17
    methyl lactate 9.94
    butyl lactate 20.77
    diethyl carbonate 5.0
    propanediol butyl ether 22.91
    triethyl orthoformate 9.86
    p-tert-butyltoluene 2.33
    methyl 4-tert-butylbenzoate 26.62
    morpholine 32.12
    tert-butylamine 1.52
    n-dodecanol 2.94
    dimethoxymethane 19.03
    ethylene carbonate 18.22
    cyrene 32.63
    2-ethoxyethyl acetate 33.71
    2-ethylhexyl acetate 7.96
    1,2,4-trichlorobenzene 15.92
    4-methylpyridine 16.68
    dibutyl ether 8.07
    2,6-dimethyl-4-heptanol 2.02
    DEF 19.65
    dimethyl isosorbide 44.07
    tetrachloroethylene 26.33
    eugenol 24.72
    triacetin 30.18
    span 80 23.14
    1,4-butanediol 3.39
    1,1-dichloroethane 10.44
    2-methyl-1-pentanol 6.37
    methyl formate 8.79
    2-methyl-1-butanol 5.31
    n-decane 0.7
    butyronitrile 4.22
    3,7-dimethyl-1-octanol 5.9
    1-chlorooctane 4.67
    1-chlorotetradecane 1.23
    n-nonane 0.55
    undecane 0.41
    tert-butylcyclohexane 0.51
    cyclooctane 0.33
    cyclopentanol 9.84
    tetrahydropyran 20.08
    tert-amyl methyl ether 6.43
    2,5,8-trioxanonane 40.05
    1-hexene 1.72
    2-isopropoxyethanol 14.16
    2,2,2-trifluoroethanol 10.52
    methyl butyrate 12.48

    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