(5S)-3-((2R,13R)-13-((2R,5S)-5-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)tetrahydro-2-furanyl)-2,13-dihydroxytridecyl)-5-methyl-2(5H)-furanone

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  • Identifiers

    CAS number
    204185-17-1

    Molecular formula
    C37H66O7

    SMILES
    CCCCCCCCCC[C@H]1[C@@H](CC[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 36.92%
    Lactonic 32.35%
    Waxy 31.37%
    Odorless 30.94%
    Fruity 30.63%
    Peach 30.31%
    Fatty 29.53%
    Fresh 29.11%
    Sweet 27.27%
    Milky 27.07%

     

    Flavor
    Fatty 33.94%
    Waxy 27.63%
    Bland 27.01%
    Mild 26.68%
    Oily 25.53%
    Odorless 24.35%
    Herbal 22.13%
    Cedarleaf 21.42%
    Slightly waxy 21.29%
    Mentholic 20.63%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    9.7

    pKa est.
    8.03 (weak base)

    Molecular weight
    622.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1725°C

    Flash point

    • 237.24 ˚C est.

  • Synonyms

    • jimenezin
    • 204185-17-1
    • (2S)-4-[(2R,13R)-13-[(2R,5S)-5-[(2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl]oxolan-2-yl]-2,13-dihydroxytridecyl]-2-methyl-2H-furan-5-one
    • (2S)-4-((2R,13R)-13-((2R,5S)-5-((2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl)oxolan-2-yl)-2,13-dihydroxytridecyl)-2-methyl-2H-furan-5-one
    • RefChem:906209
    • (5S)-3-((2R,13R)-13-((2R,5S)-5-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)tetrahydro-2-furanyl)-2,13-dihydroxytridecyl)-5-methyl-2(5H)-furanone
    • 2(5H)-Furanone, 3-[(2R,13R)-13-[(2R,5S)-5-[(2S,5R,6S)-6-decyltetrahydro-5-hydroxy-2H-pyran-2-yl]tetrahydro-2-furanyl]-2,13-dihydroxytridecyl]-5-methyl-, (5S)-
    • orb1696851
    • CHEMBL1237211
    • SCHEMBL29620345
    • AKOS040752179
    • 204185-17-1

  • Applications

    The chiral lactone (5S)-3-((2R,13R)-13-((2R,5S)-5-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)tetrahydro-2-furanyl)-2,13-dihydroxytridecyl)-5-methyl-2(5H)-furanone (CAS 204185-17-1) is commonly used as an aroma ingredient in perfumery and flavor applications, and can serve as an intermediate in fragrance synthesis and cosmetics formulations. It may also function as a fragrance additive in consumer products such as personal care items and some household products; in addition, it is evaluated for potential use in coatings and inks, or in specialty polymers, where a scent is desired.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.21
    methanol 10.36
    isopropanol 4.23
    water 0.17
    ethyl acetate 29.68
    n-propanol 9.35
    acetone 22.77
    n-butanol 9.69
    acetonitrile 7.07
    DMF 38.44
    toluene 14.02
    isobutanol 6.36
    1,4-dioxane 40.24
    methyl acetate 21.84
    THF 114.8
    2-butanone 33.9
    n-pentanol 9.46
    sec-butanol 7.53
    n-hexane 0.8
    ethylene glycol 1.38
    NMP 175.56
    cyclohexane 1.76
    DMSO 49.23
    n-butyl acetate 20.86
    n-octanol 14.03
    chloroform 104.71
    n-propyl acetate 22.14
    acetic acid 38.35
    dichloromethane 96.15
    cyclohexanone 91.13
    propylene glycol 3.07
    isopropyl acetate 24.54
    DMAc 132.9
    2-ethoxyethanol 29.98
    isopentanol 8.76
    n-heptane 1.04
    ethyl formate 18.91
    1,2-dichloroethane 40.51
    n-hexanol 7.71
    2-methoxyethanol 30.87
    isobutyl acetate 14.34
    tetrachloromethane 14.26
    n-pentyl acetate 48.77
    transcutol 136.06
    n-heptanol 13.13
    ethylbenzene 9.19
    MIBK 20.95
    2-propoxyethanol 32.96
    tert-butanol 5.17
    MTBE 11.36
    2-butoxyethanol 46.44
    propionic acid 21.08
    o-xylene 12.41
    formic acid 15.63
    diethyl ether 11.16
    m-xylene 10.65
    p-xylene 9.8
    chlorobenzene 25.32
    dimethyl carbonate 21.47
    n-octane 0.73
    formamide 20.06
    cyclopentanone 108.22
    2-pentanone 31.6
    anisole 21.06
    cyclopentyl methyl ether 47.1
    gamma-butyrolactone 134.56
    1-methoxy-2-propanol 28.86
    pyridine 46.39
    3-pentanone 29.63
    furfural 94.82
    n-dodecane 0.59
    diethylene glycol 13.66
    diisopropyl ether 4.39
    tert-amyl alcohol 9.5
    acetylacetone 47.77
    n-hexadecane 0.71
    acetophenone 35.0
    methyl propionate 32.15
    isopentyl acetate 23.01
    trichloroethylene 109.0
    n-nonanol 15.68
    cyclohexanol 17.14
    benzyl alcohol 18.31
    2-ethylhexanol 7.6
    isooctanol 11.64
    dipropyl ether 11.31
    1,2-dichlorobenzene 31.9
    ethyl lactate 19.62
    propylene carbonate 68.26
    n-methylformamide 21.38
    2-pentanol 6.87
    n-pentane 0.72
    1-propoxy-2-propanol 27.19
    1-methoxy-2-propyl acetate 39.11
    2-(2-methoxypropoxy) propanol 40.17
    mesitylene 5.64
    ε-caprolactone 118.27
    p-cymene 6.58
    epichlorohydrin 119.03
    1,1,1-trichloroethane 40.37
    2-aminoethanol 5.0
    morpholine-4-carbaldehyde 108.26
    sulfolane 193.63
    2,2,4-trimethylpentane 0.98
    2-methyltetrahydrofuran 64.44
    n-hexyl acetate 48.25
    isooctane 0.46
    2-(2-butoxyethoxy)ethanol 56.09
    sec-butyl acetate 19.48
    tert-butyl acetate 29.32
    decalin 1.81
    glycerin 7.88
    diglyme 109.95
    acrylic acid 21.03
    isopropyl myristate 13.15
    n-butyric acid 41.77
    acetyl acetate 28.99
    di(2-ethylhexyl) phthalate 17.59
    ethyl propionate 24.29
    nitromethane 59.98
    1,2-diethoxyethane 33.29
    benzonitrile 17.73
    trioctyl phosphate 12.55
    1-bromopropane 17.06
    gamma-valerolactone 193.68
    n-decanol 8.74
    triethyl phosphate 17.91
    4-methyl-2-pentanol 5.16
    propionitrile 7.72
    vinylene carbonate 61.8
    1,1,2-trichlorotrifluoroethane 103.93
    DMS 28.38
    cumene 6.47
    2-octanol 9.38
    2-hexanone 23.63
    octyl acetate 20.93
    limonene 9.65
    1,2-dimethoxyethane 42.11
    ethyl orthosilicate 17.94
    tributyl phosphate 15.03
    diacetone alcohol 34.02
    N,N-dimethylaniline 17.42
    acrylonitrile 11.5
    aniline 17.99
    1,3-propanediol 9.51
    bromobenzene 27.06
    dibromomethane 48.42
    1,1,2,2-tetrachloroethane 94.13
    2-methyl-cyclohexyl acetate 26.14
    tetrabutyl urea 21.82
    diisobutyl methanol 4.62
    2-phenylethanol 17.1
    styrene 9.33
    dioctyl adipate 26.68
    dimethyl sulfate 55.27
    ethyl butyrate 22.49
    methyl lactate 25.99
    butyl lactate 42.56
    diethyl carbonate 14.08
    propanediol butyl ether 32.37
    triethyl orthoformate 23.87
    p-tert-butyltoluene 5.94
    methyl 4-tert-butylbenzoate 53.88
    morpholine 60.12
    tert-butylamine 2.85
    n-dodecanol 5.08
    dimethoxymethane 37.21
    ethylene carbonate 53.31
    cyrene 53.85
    2-ethoxyethyl acetate 72.59
    2-ethylhexyl acetate 20.24
    1,2,4-trichlorobenzene 43.92
    4-methylpyridine 39.19
    dibutyl ether 15.28
    2,6-dimethyl-4-heptanol 4.62
    DEF 47.19
    dimethyl isosorbide 78.39
    tetrachloroethylene 60.97
    eugenol 42.95
    triacetin 68.26
    span 80 37.77
    1,4-butanediol 4.75
    1,1-dichloroethane 29.69
    2-methyl-1-pentanol 10.53
    methyl formate 18.71
    2-methyl-1-butanol 10.48
    n-decane 1.48
    butyronitrile 8.59
    3,7-dimethyl-1-octanol 10.6
    1-chlorooctane 9.36
    1-chlorotetradecane 2.48
    n-nonane 1.18
    undecane 0.88
    tert-butylcyclohexane 1.2
    cyclooctane 1.03
    cyclopentanol 20.53
    tetrahydropyran 42.99
    tert-amyl methyl ether 16.25
    2,5,8-trioxanonane 63.86
    1-hexene 3.46
    2-isopropoxyethanol 22.35
    2,2,2-trifluoroethanol 25.31
    methyl butyrate 32.34

    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