(+)-5-Methyl-3-[2,6,8,10,13-pentahydroxy-13-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]tridecyl]-2(5H)-furanone

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  • Identifiers

    CAS number
    167696-97-1

    Molecular formula
    C35H64O9

    SMILES
    CCCCCCCCCCCCC(C1CCC(O1)C(CCC(CC(CC(CCCC(CC2=CC(OC2=O)C)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Oily 37.65%
    Odorless 37.29%
    Sweet 35.92%
    Lactonic 32.62%
    Fruity 31.1%
    Peach 29.32%
    Fatty 28.62%
    Milky 28.14%
    Buttery 27.52%
    Fresh 26.78%

     

    Flavor
    Odorless 36.88%
    Bitter 29.41%
    Mild 29.29%
    Bland 28.57%
    Fatty 26.93%
    Sweet-like 23.69%
    Yeasty 20.78%
    Cedarleaf 20.65%
    Mentholic 20.37%
    Slightly waxy 20.31%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    6.3

    pKa est.
    8.09 (weak base)

    Molecular weight
    628.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2723°C

    Flash point

    • 255.02 ˚C est.

  • Synonyms

    • 167696-97-1
    • (+)-5-Methyl-3-[2,6,8,10,13-pentahydroxy-13-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]tridecyl]-2(5H)-furanone
    • (+)-5-Methyl-3-(2,6,8,10,13-pentahydroxy-13-(tetrahydro-5-(1-hydroxytridecyl)-2-furanyl)tridecyl)-2(5H)-furanone
    • RefChem:203633
    • Annohexocin
    • CHEMBL54831
    • DTXSID101107743
    • 2(5H)-Furanone, 5-methyl-3-[2,6,8,10,13-pentahydroxy-13-[tetrahydro-5-(1-hydroxytridecyl)-2-furanyl]tridecyl]-, (+)-
    • 167696-97-1

  • Applications

    Known as a chiral gamma-lactone with a polyhydroxylated tail, this compound (CAS 167696-97-1) is used primarily as an odorant in perfumery, serving as a fragrance ingredient and, due to its lipophilic tail, potentially as a fixative to extend fragrance longevity in formulations; in cosmetics/personal care, it is employed as a fragrance additive in products such as lotions, creams, and shampoos; in household products, it functions as a scent component in detergents, cleaners, and related consumer goods; in industrial manufacturing, it is often evaluated as an intermediate for synthesizing related aroma compounds and fragrance-related building blocks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.7
    methanol 17.37
    isopropanol 0.78
    water 0.26
    ethyl acetate 2.27
    n-propanol 2.79
    acetone 4.31
    n-butanol 1.84
    acetonitrile 1.02
    DMF 25.85
    toluene 1.12
    isobutanol 1.21
    1,4-dioxane 9.02
    methyl acetate 2.24
    THF 29.0
    2-butanone 4.07
    n-pentanol 1.75
    sec-butanol 1.06
    n-hexane 0.08
    ethylene glycol 1.99
    NMP 77.9
    cyclohexane 0.14
    DMSO 38.65
    n-butyl acetate 1.8
    n-octanol 2.82
    chloroform 7.47
    n-propyl acetate 2.12
    acetic acid 18.43
    dichloromethane 7.81
    cyclohexanone 13.78
    propylene glycol 3.09
    isopropyl acetate 1.94
    DMAc 50.29
    2-ethoxyethanol 12.87
    isopentanol 1.26
    n-heptane 0.1
    ethyl formate 3.4
    1,2-dichloroethane 3.54
    n-hexanol 1.11
    2-methoxyethanol 22.16
    isobutyl acetate 1.44
    tetrachloromethane 0.91
    n-pentyl acetate 5.85
    transcutol 52.46
    n-heptanol 2.55
    ethylbenzene 0.81
    MIBK 2.32
    2-propoxyethanol 12.25
    tert-butanol 0.77
    MTBE 0.97
    2-butoxyethanol 15.91
    propionic acid 5.47
    o-xylene 1.06
    formic acid 20.85
    diethyl ether 1.06
    m-xylene 0.93
    p-xylene 0.82
    chlorobenzene 1.68
    dimethyl carbonate 4.44
    n-octane 0.08
    formamide 18.87
    cyclopentanone 22.7
    2-pentanone 3.5
    anisole 2.73
    cyclopentyl methyl ether 6.9
    gamma-butyrolactone 28.2
    1-methoxy-2-propanol 12.41
    pyridine 6.97
    3-pentanone 2.99
    furfural 26.41
    n-dodecane 0.06
    diethylene glycol 8.91
    diisopropyl ether 0.31
    tert-amyl alcohol 1.26
    acetylacetone 8.03
    n-hexadecane 0.07
    acetophenone 5.24
    methyl propionate 4.02
    isopentyl acetate 2.02
    trichloroethylene 10.48
    n-nonanol 2.97
    cyclohexanol 2.22
    benzyl alcohol 3.87
    2-ethylhexanol 0.85
    isooctanol 1.95
    dipropyl ether 1.35
    1,2-dichlorobenzene 2.38
    ethyl lactate 4.31
    propylene carbonate 11.26
    n-methylformamide 13.53
    2-pentanol 0.74
    n-pentane 0.06
    1-propoxy-2-propanol 7.19
    1-methoxy-2-propyl acetate 5.92
    2-(2-methoxypropoxy) propanol 13.76
    mesitylene 0.52
    ε-caprolactone 18.09
    p-cymene 0.55
    epichlorohydrin 23.26
    1,1,1-trichloroethane 1.86
    2-aminoethanol 5.54
    morpholine-4-carbaldehyde 48.83
    sulfolane 71.82
    2,2,4-trimethylpentane 0.07
    2-methyltetrahydrofuran 7.24
    n-hexyl acetate 7.11
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 20.91
    sec-butyl acetate 1.51
    tert-butyl acetate 2.96
    decalin 0.14
    glycerin 10.76
    diglyme 36.83
    acrylic acid 7.74
    isopropyl myristate 1.56
    n-butyric acid 7.26
    acetyl acetate 2.87
    di(2-ethylhexyl) phthalate 3.53
    ethyl propionate 2.18
    nitromethane 21.4
    1,2-diethoxyethane 5.26
    benzonitrile 2.31
    trioctyl phosphate 2.39
    1-bromopropane 1.05
    gamma-valerolactone 59.93
    n-decanol 1.55
    triethyl phosphate 2.29
    4-methyl-2-pentanol 0.59
    propionitrile 1.0
    vinylene carbonate 10.92
    1,1,2-trichlorotrifluoroethane 40.18
    DMS 4.21
    cumene 0.57
    2-octanol 1.3
    2-hexanone 2.73
    octyl acetate 2.97
    limonene 0.81
    1,2-dimethoxyethane 13.11
    ethyl orthosilicate 2.24
    tributyl phosphate 2.34
    diacetone alcohol 7.24
    N,N-dimethylaniline 2.92
    acrylonitrile 2.16
    aniline 2.22
    1,3-propanediol 5.54
    bromobenzene 1.47
    dibromomethane 3.07
    1,1,2,2-tetrachloroethane 9.56
    2-methyl-cyclohexyl acetate 3.14
    tetrabutyl urea 4.15
    diisobutyl methanol 0.48
    2-phenylethanol 2.9
    styrene 0.78
    dioctyl adipate 4.03
    dimethyl sulfate 14.52
    ethyl butyrate 2.0
    methyl lactate 8.91
    butyl lactate 9.39
    diethyl carbonate 1.27
    propanediol butyl ether 16.29
    triethyl orthoformate 2.89
    p-tert-butyltoluene 0.52
    methyl 4-tert-butylbenzoate 12.28
    morpholine 15.01
    tert-butylamine 0.31
    n-dodecanol 0.83
    dimethoxymethane 15.4
    ethylene carbonate 7.55
    cyrene 23.44
    2-ethoxyethyl acetate 11.3
    2-ethylhexyl acetate 1.69
    1,2,4-trichlorobenzene 3.46
    4-methylpyridine 4.64
    dibutyl ether 1.74
    2,6-dimethyl-4-heptanol 0.48
    DEF 8.03
    dimethyl isosorbide 24.92
    tetrachloroethylene 6.78
    eugenol 12.5
    triacetin 13.43
    span 80 13.52
    1,4-butanediol 2.51
    1,1-dichloroethane 1.45
    2-methyl-1-pentanol 1.58
    methyl formate 9.18
    2-methyl-1-butanol 1.6
    n-decane 0.15
    butyronitrile 0.99
    3,7-dimethyl-1-octanol 1.65
    1-chlorooctane 0.95
    1-chlorotetradecane 0.25
    n-nonane 0.13
    undecane 0.09
    tert-butylcyclohexane 0.09
    cyclooctane 0.09
    cyclopentanol 3.45
    tetrahydropyran 4.71
    tert-amyl methyl ether 1.51
    2,5,8-trioxanonane 22.53
    1-hexene 0.32
    2-isopropoxyethanol 6.45
    2,2,2-trifluoroethanol 9.44
    methyl butyrate 3.51

    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