(5S)-3-((2R)-9-((2R,5S)-5-((1S,4S)-4-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)-1,4-dihydroxybutyl)tetrahydro-2-furanyl)-2-hydroxynonyl)-5-methyl-2(5H)-furanone

Overview IFRA Request a quote

  • Identifiers

    CAS number
    170591-47-6

    Molecular formula
    C37H66O8

    SMILES
    CCCCCCCCCC[C@H]1[C@@H](CC[C@H](O1)[C@H](CC[C@@H]([C@@H]2CC[C@H](O2)CCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 35.54%
    Odorless 33.68%
    Lactonic 33.42%
    Peach 30.81%
    Fruity 29.65%
    Sweet 28.48%
    Fresh 28.13%
    Milky 26.89%
    Fatty 25.89%
    Citrus 24.69%

     

    Flavor
    Fatty 33.22%
    Bland 27.03%
    Odorless 26.83%
    Mild 26.25%
    Waxy 24.17%
    Oily 24.0%
    Bitter 22.99%
    Herbal 22.03%
    Sweet-like 21.74%
    Cedarleaf 21.35%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    8.2

    pKa est.
    8.11 (weak base)

    Molecular weight
    638.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2065°C

    Flash point

    • 239.43 ˚C est.

  • Synonyms

    • (5S)-3-[(2R)-9-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl]-1,4-dihydroxybutyl]tetrahydro-2-furanyl]-2-hydroxynonyl]-5-methyl-2(5H)-furanone
    • (2S)-4-[(2R)-9-[(2R,5S)-5-[(1S,4S)-4-[(2S,5R,6S)-6-Decyl-5-hydroxyoxan-2-yl]-1,4-dihydroxybutyl]oxolan-2-yl]-2-hydroxynonyl]-2-methyl-2H-furan-5-one
    • (2S)-4-((2R)-9-((2R,5S)-5-((1S,4S)-4-((2S,5R,6S)-6-decyl-5-hydroxyoxan-2-yl)-1,4-dihydroxybutyl)oxolan-2-yl)-2-hydroxynonyl)-2-methyl-2H-furan-5-one
    • (5S)-3-((2R)-9-((2R,5S)-5-((1S,4S)-4-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)-1,4-dihydroxybutyl)tetrahydro-2-furanyl)-2-hydroxynonyl)-5-methyl-2(5H)-furanone
    • RefChem:209624
    • 170591-47-6
    • DTXSID101099099
    • 170591-47-6

  • Applications

    The compound, (5S)-3-((2R)-9-((2R,5S)-5-((1S,4S)-4-((2S,5R,6S)-6-Decyltetrahydro-5-hydroxy-2H-pyran-2-yl)-1,4-dihydroxybutyl)tetrahydro-2-furanyl)-2-hydroxynonyl)-5-methyl-2(5H)-furanone (CAS 170591-47-6), is mainly evaluated as a chiral building block and synthetic intermediate for pharmaceutical and fine chemical manufacture; it can also function as a fragrance ingredient or odorant precursor in perfumery and cosmetics; owing to its long lipophilic decyl chain and lactone functionality, it may serve as a specialty monomer or additive in polymers, coatings, and inks; it is often evaluated for use as an intermediate in agrochemical synthesis; and in household products it can act as a fragrance component to impart specific notes.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.66
    methanol 5.55
    isopropanol 1.01
    water 0.08
    ethyl acetate 5.59
    n-propanol 2.94
    acetone 5.57
    n-butanol 2.64
    acetonitrile 1.63
    DMF 15.39
    toluene 2.75
    isobutanol 1.63
    1,4-dioxane 12.1
    methyl acetate 4.52
    THF 37.6
    2-butanone 7.49
    n-pentanol 2.56
    sec-butanol 1.8
    n-hexane 0.14
    ethylene glycol 0.74
    NMP 64.37
    cyclohexane 0.24
    DMSO 21.65
    n-butyl acetate 4.17
    n-octanol 4.58
    chloroform 23.14
    n-propyl acetate 4.31
    acetic acid 13.77
    dichloromethane 20.73
    cyclohexanone 22.61
    propylene glycol 1.49
    isopropyl acetate 4.81
    DMAc 51.36
    2-ethoxyethanol 12.17
    isopentanol 2.11
    n-heptane 0.2
    ethyl formate 4.87
    1,2-dichloroethane 8.03
    n-hexanol 1.89
    2-methoxyethanol 14.24
    isobutyl acetate 2.89
    tetrachloromethane 2.61
    n-pentyl acetate 11.9
    transcutol 56.01
    n-heptanol 4.08
    ethylbenzene 1.91
    MIBK 4.54
    2-propoxyethanol 12.63
    tert-butanol 1.14
    MTBE 2.34
    2-butoxyethanol 18.0
    propionic acid 6.31
    o-xylene 2.51
    formic acid 7.97
    diethyl ether 2.15
    m-xylene 2.2
    p-xylene 1.83
    chlorobenzene 4.72
    dimethyl carbonate 6.07
    n-octane 0.15
    formamide 9.15
    cyclopentanone 30.21
    2-pentanone 6.9
    anisole 5.85
    cyclopentyl methyl ether 11.61
    gamma-butyrolactone 37.67
    1-methoxy-2-propanol 11.32
    pyridine 12.24
    3-pentanone 6.24
    furfural 31.62
    n-dodecane 0.13
    diethylene glycol 6.07
    diisopropyl ether 0.78
    tert-amyl alcohol 2.21
    acetylacetone 12.11
    n-hexadecane 0.15
    acetophenone 9.46
    methyl propionate 7.31
    isopentyl acetate 4.61
    trichloroethylene 24.15
    n-nonanol 5.08
    cyclohexanol 3.89
    benzyl alcohol 5.8
    2-ethylhexanol 1.77
    isooctanol 3.32
    dipropyl ether 2.6
    1,2-dichlorobenzene 6.3
    ethyl lactate 5.69
    propylene carbonate 17.14
    n-methylformamide 8.67
    2-pentanol 1.44
    n-pentane 0.11
    1-propoxy-2-propanol 9.39
    1-methoxy-2-propyl acetate 10.41
    2-(2-methoxypropoxy) propanol 16.79
    mesitylene 1.13
    ε-caprolactone 30.53
    p-cymene 1.36
    epichlorohydrin 35.28
    1,1,1-trichloroethane 6.35
    2-aminoethanol 2.42
    morpholine-4-carbaldehyde 45.85
    sulfolane 68.31
    2,2,4-trimethylpentane 0.17
    2-methyltetrahydrofuran 15.07
    n-hexyl acetate 13.54
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 23.93
    sec-butyl acetate 3.67
    tert-butyl acetate 6.34
    decalin 0.32
    glycerin 4.61
    diglyme 43.91
    acrylic acid 7.33
    isopropyl myristate 3.33
    n-butyric acid 11.2
    acetyl acetate 6.36
    di(2-ethylhexyl) phthalate 5.47
    ethyl propionate 4.9
    nitromethane 20.28
    1,2-diethoxyethane 9.42
    benzonitrile 4.34
    trioctyl phosphate 3.82
    1-bromopropane 2.77
    gamma-valerolactone 71.23
    n-decanol 2.74
    triethyl phosphate 4.43
    4-methyl-2-pentanol 1.15
    propionitrile 1.74
    vinylene carbonate 16.63
    1,1,2-trichlorotrifluoroethane 40.13
    DMS 7.48
    cumene 1.38
    2-octanol 2.52
    2-hexanone 5.2
    octyl acetate 5.74
    limonene 1.93
    1,2-dimethoxyethane 15.49
    ethyl orthosilicate 4.57
    tributyl phosphate 4.04
    diacetone alcohol 10.06
    N,N-dimethylaniline 5.16
    acrylonitrile 3.16
    aniline 4.46
    1,3-propanediol 3.9
    bromobenzene 4.78
    dibromomethane 8.66
    1,1,2,2-tetrachloroethane 21.44
    2-methyl-cyclohexyl acetate 6.33
    tetrabutyl urea 6.42
    diisobutyl methanol 1.03
    2-phenylethanol 5.0
    styrene 1.95
    dioctyl adipate 7.33
    dimethyl sulfate 17.38
    ethyl butyrate 4.59
    methyl lactate 9.15
    butyl lactate 13.14
    diethyl carbonate 2.91
    propanediol butyl ether 14.68
    triethyl orthoformate 6.09
    p-tert-butyltoluene 1.27
    methyl 4-tert-butylbenzoate 17.66
    morpholine 19.84
    tert-butylamine 0.56
    n-dodecanol 1.52
    dimethoxymethane 13.35
    ethylene carbonate 12.84
    cyrene 22.21
    2-ethoxyethyl acetate 21.62
    2-ethylhexyl acetate 4.09
    1,2,4-trichlorobenzene 9.38
    4-methylpyridine 9.7
    dibutyl ether 3.87
    2,6-dimethyl-4-heptanol 1.03
    DEF 12.36
    dimethyl isosorbide 29.25
    tetrachloroethylene 14.31
    eugenol 15.81
    triacetin 20.87
    span 80 15.3
    1,4-butanediol 1.79
    1,1-dichloroethane 4.74
    2-methyl-1-pentanol 2.67
    methyl formate 6.97
    2-methyl-1-butanol 2.71
    n-decane 0.33
    butyronitrile 1.93
    3,7-dimethyl-1-octanol 3.09
    1-chlorooctane 2.32
    1-chlorotetradecane 0.57
    n-nonane 0.25
    undecane 0.19
    tert-butylcyclohexane 0.22
    cyclooctane 0.17
    cyclopentanol 4.81
    tetrahydropyran 9.28
    tert-amyl methyl ether 3.53
    2,5,8-trioxanonane 26.82
    1-hexene 0.62
    2-isopropoxyethanol 7.71
    2,2,2-trifluoroethanol 8.42
    methyl butyrate 6.78

    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