(5S)-3-[(2R,13R)-2,13-Dihydroxy-13-[(2R,5S)-tetrahydro-5-[(1S,4Z)-1-hydroxy-4-pentadecen-1-yl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone

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  • Identifiers

    CAS number
    168075-11-4

    Molecular formula
    C37H66O6

    SMILES
    CCCCCCCCCC/C=C\CC[C@@H]([C@@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCC[C@H](CC2=C[C@@H](OC2=O)C)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 40.64%
    Waxy 37.94%
    Fatty 36.62%
    Fruity 30.77%
    Lactonic 29.73%
    Odorless 29.37%
    Peach 29.1%
    Fresh 27.45%
    Milky 27.02%
    Sweet 26.1%

     

    Flavor
    Waxy 29.37%
    Mild 29.19%
    Fatty 27.96%
    Bland 27.93%
    Odorless 24.59%
    Oily 23.95%
    Herbal 23.91%
    Slightly waxy 21.56%
    Delicate 21.1%
    Faint 21.06%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    10.6

    pKa est.
    8.74 (weak base)

    Molecular weight
    606.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1472°C

    Flash point

    • 250.12 ˚C est.

  • Synonyms

    • (5S)-3-[(2R,13R)-2,13-Dihydroxy-13-[(2R,5S)-tetrahydro-5-[(1S,4Z)-1-hydroxy-4-pentadecen-1-yl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone
    • 168075-11-4
    • (5S)-3-((2R,13R)-2,13-Dihydroxy-13-((2R,5S)-tetrahydro-5-((1S,4Z)-1-hydroxy-4-pentadecen-1-yl)-2-furanyl)tridecyl)-5-methyl-2(5H)-furanone
    • RefChem:209625
    • DTXSID201101405
    • 168075-11-4

  • Applications

    (5S)-3-[(2R,13R)-2,13-Dihydroxy-13-[(2R,5S)-tetrahydro-5-[(1S,4Z)-1-hydroxy-4-pentadecen-1-yl]-2-furanyl]tridecyl]-5-methyl-2(5H)-furanone (CAS 168075-11-4) is a gamma-lactone-type compound featuring a long aliphatic side chain and multiple hydroxyl groups, commonly used as a fragrance ingredient in perfumery and cosmetic formulations. Real-world applications include: serving as an odorant in perfumes and personal care products; acting as a scent additive in household products and cleaners; may be evaluated for flavor/aroma applications in food products subject to regulatory status; used as an intermediate for the synthesis of specialty fragrance compounds; and may be explored as a fragrance-bearing additive or precursor for polymers, coatings, and inks to impart fragrance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 7.48
    methanol 10.84
    isopropanol 4.19
    water 0.09
    ethyl acetate 27.37
    n-propanol 9.48
    acetone 23.37
    n-butanol 9.61
    acetonitrile 6.13
    DMF 38.15
    toluene 14.2
    isobutanol 6.76
    1,4-dioxane 42.09
    methyl acetate 19.45
    THF 134.1
    2-butanone 33.77
    n-pentanol 10.31
    sec-butanol 8.08
    n-hexane 1.39
    ethylene glycol 0.99
    NMP 165.78
    cyclohexane 3.09
    DMSO 54.91
    n-butyl acetate 22.43
    n-octanol 15.81
    chloroform 107.12
    n-propyl acetate 24.43
    acetic acid 28.45
    dichloromethane 100.01
    cyclohexanone 98.03
    propylene glycol 2.56
    isopropyl acetate 25.21
    DMAc 136.95
    2-ethoxyethanol 29.28
    isopentanol 9.57
    n-heptane 1.59
    ethyl formate 16.95
    1,2-dichloroethane 45.3
    n-hexanol 8.46
    2-methoxyethanol 27.97
    isobutyl acetate 17.01
    tetrachloromethane 16.14
    n-pentyl acetate 53.82
    transcutol 143.4
    n-heptanol 14.55
    ethylbenzene 11.47
    MIBK 24.29
    2-propoxyethanol 32.11
    tert-butanol 5.88
    MTBE 14.74
    2-butoxyethanol 47.96
    propionic acid 16.84
    o-xylene 13.31
    formic acid 10.56
    diethyl ether 12.87
    m-xylene 11.29
    p-xylene 12.35
    chlorobenzene 24.79
    dimethyl carbonate 18.21
    n-octane 1.15
    formamide 14.49
    cyclopentanone 108.56
    2-pentanone 32.46
    anisole 25.4
    cyclopentyl methyl ether 52.4
    gamma-butyrolactone 120.66
    1-methoxy-2-propanol 27.3
    pyridine 46.81
    3-pentanone 31.04
    furfural 82.12
    n-dodecane 0.84
    diethylene glycol 11.41
    diisopropyl ether 5.54
    tert-amyl alcohol 11.2
    acetylacetone 47.2
    n-hexadecane 1.0
    acetophenone 37.49
    methyl propionate 28.88
    isopentyl acetate 26.2
    trichloroethylene 109.7
    n-nonanol 17.82
    cyclohexanol 18.32
    benzyl alcohol 18.5
    2-ethylhexanol 9.02
    isooctanol 13.72
    dipropyl ether 14.66
    1,2-dichlorobenzene 33.2
    ethyl lactate 17.95
    propylene carbonate 60.52
    n-methylformamide 18.13
    2-pentanol 7.1
    n-pentane 1.09
    1-propoxy-2-propanol 27.89
    1-methoxy-2-propyl acetate 38.2
    2-(2-methoxypropoxy) propanol 43.35
    mesitylene 6.64
    ε-caprolactone 115.39
    p-cymene 7.75
    epichlorohydrin 118.63
    1,1,1-trichloroethane 44.27
    2-aminoethanol 4.12
    morpholine-4-carbaldehyde 100.59
    sulfolane 191.39
    2,2,4-trimethylpentane 1.61
    2-methyltetrahydrofuran 72.75
    n-hexyl acetate 55.59
    isooctane 0.71
    2-(2-butoxyethoxy)ethanol 58.29
    sec-butyl acetate 22.24
    tert-butyl acetate 33.76
    decalin 3.0
    glycerin 6.13
    diglyme 117.53
    acrylic acid 15.36
    isopropyl myristate 16.07
    n-butyric acid 37.51
    acetyl acetate 25.64
    di(2-ethylhexyl) phthalate 18.86
    ethyl propionate 26.27
    nitromethane 47.85
    1,2-diethoxyethane 40.66
    benzonitrile 16.84
    trioctyl phosphate 13.73
    1-bromopropane 21.23
    gamma-valerolactone 179.51
    n-decanol 10.32
    triethyl phosphate 19.75
    4-methyl-2-pentanol 5.95
    propionitrile 7.58
    vinylene carbonate 52.24
    1,1,2-trichlorotrifluoroethane 99.16
    DMS 26.65
    cumene 8.28
    2-octanol 11.19
    2-hexanone 28.41
    octyl acetate 23.68
    limonene 12.23
    1,2-dimethoxyethane 49.22
    ethyl orthosilicate 21.22
    tributyl phosphate 16.69
    diacetone alcohol 35.69
    N,N-dimethylaniline 21.63
    acrylonitrile 9.89
    aniline 16.37
    1,3-propanediol 8.19
    bromobenzene 27.64
    dibromomethane 51.2
    1,1,2,2-tetrachloroethane 103.7
    2-methyl-cyclohexyl acetate 30.92
    tetrabutyl urea 25.21
    diisobutyl methanol 5.94
    2-phenylethanol 17.57
    styrene 11.26
    dioctyl adipate 30.14
    dimethyl sulfate 48.55
    ethyl butyrate 25.08
    methyl lactate 20.9
    butyl lactate 43.05
    diethyl carbonate 14.79
    propanediol butyl ether 32.2
    triethyl orthoformate 28.11
    p-tert-butyltoluene 7.13
    methyl 4-tert-butylbenzoate 57.82
    morpholine 62.16
    tert-butylamine 3.66
    n-dodecanol 6.18
    dimethoxymethane 36.96
    ethylene carbonate 45.14
    cyrene 55.05
    2-ethoxyethyl acetate 74.6
    2-ethylhexyl acetate 23.32
    1,2,4-trichlorobenzene 44.36
    4-methylpyridine 37.74
    dibutyl ether 20.76
    2,6-dimethyl-4-heptanol 5.94
    DEF 50.06
    dimethyl isosorbide 85.76
    tetrachloroethylene 65.09
    eugenol 45.06
    triacetin 69.05
    span 80 40.34
    1,4-butanediol 4.17
    1,1-dichloroethane 31.27
    2-methyl-1-pentanol 12.74
    methyl formate 14.82
    2-methyl-1-butanol 11.26
    n-decane 2.16
    butyronitrile 9.01
    3,7-dimethyl-1-octanol 12.94
    1-chlorooctane 12.19
    1-chlorotetradecane 3.35
    n-nonane 1.78
    undecane 1.25
    tert-butylcyclohexane 2.01
    cyclooctane 1.59
    cyclopentanol 20.53
    tetrahydropyran 52.93
    tert-amyl methyl ether 20.57
    2,5,8-trioxanonane 68.12
    1-hexene 5.31
    2-isopropoxyethanol 22.89
    2,2,2-trifluoroethanol 17.72
    methyl butyrate 35.49

    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