6-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-5-Ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrien-1-yl)-4-methoxy-5-methyl-2H-pyran-2-one

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  • Identifiers

    CAS number
    79663-49-3

    Molecular formula
    C23H30O7

    SMILES
    CC[C@@H]1[C@]([C@]2([C@H]([C@H](O[C@H]2O1)/C=C/C=C/C=C/C3=C(C(=CC(=O)O3)OC)C)O)C)(C)O

    Safety labels

  • Odor profile

    Fragrance
    Spicy 34.98%
    Odorless 30.54%
    Roasted 23.58%
    Meaty 22.25%
    Savory 20.06%
    Milky 19.72%
    Sweet 19.36%
    Lactonic 17.38%
    Vanilla 16.15%
    Nutty 16.0%

     

    Flavor
    Bitter 62.04%
    Spice 20.17%
    Cedarleaf 19.57%
    Parsley 18.94%
    Lovage 18.87%
    Heather 18.6%
    Broom 18.48%
    Leaves 18.46%
    Basil 18.3%
    Nitrile 18.22%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    6.59 (neutral)

    Molecular weight
    418.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1752°C

    Flash point

    • 225.77 ˚C est.

  • Synonyms

    • Asteltoxin
    • 79663-49-3
    • EV-Toxin
    • 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
    • DTXSID101046614
    • 6-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro(2,3-b)furan-5-yl)hexa-1,3,5-trienyl)-4-methoxy-5-methylpyran-2-one
    • 6-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-5-Ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrien-1-yl)-4-methoxy-5-methyl-2H-pyran-2-one
    • 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy-5-methyl-2H-pyran-2-one
    • RefChem:913713
    • DTXCID901528436
    • 6-((1E,3E,5E)-6-(5-ethyl-3,4-dihydroxy-3a,4-dimethyl-hexahydrofuro(2,3-b)furan-2-yl)hexa-1,3,5-trien-1-yl)-4-methoxy-5-methyl-2H-pyran-2-one
    • 72061-91-7
    • (+)-asteltoxin
    • 2H-Pyran-2-one, 6-(6-(hexahydro-3,4-dihydroxy-3a,4-dimethyl-5-ethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrienyl)-4-methoxy-5-methyl-, (2R-(2-alpha(1E,3E,5E),3-alpha,3a-beta,4-beta,5-beta,6a-beta))-
    • orb1992392
    • CHEMBL3758613
    • SCHEMBL29377664
    • CHEBI:175337
    • 2H-Pyran-2-one,6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-5-ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro[2,3-b]furan-2-yl]-1,3,5-hexatrien-1-yl]-4-methoxy-5-methyl-
    • AKOS040734342
    • HY-119665
    • CS-0077224
    • 6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrouro[2,3-b]uran-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
    • NCGC00380401-01!6-[(1E,3E,5E)-6-[(2R,3R,3aR,4R,5R,6aS)-2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl]hexa-1,3,5-trienyl]-4-methoxy-5-methylpyran-2-one
    • 79663-49-3

  • Applications

    For the compound 6-((1E,3E,5E)-6-((2R,3R,3aR,4R,5R,6aS)-5-Ethylhexahydro-3,4-dihydroxy-3a,4-dimethylfuro(2,3-b)furan-2-yl)-1,3,5-hexatrien-1-yl)-4-methoxy-5-methyl-2H-pyran-2-one (CAS 79663-49-3), real-world applications are typically centered on its role as an intermediate and fragrance-related ingredient: it can be used as an intermediate in the synthesis of complex organic molecules; as an odorant/fragrance component in perfumery and cosmetics; evaluated as a colorant precursor or UV-absorbing additive in coatings and inks; and acted as a synthetic building block for pharmaceutical and agrochemical intermediates.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 22.84
    methanol 36.13
    isopropanol 19.85
    water 0.14
    ethyl acetate 34.24
    n-propanol 32.83
    acetone 67.91
    n-butanol 28.31
    acetonitrile 27.63
    DMF 116.45
    toluene 25.59
    isobutanol 21.16
    1,4-dioxane 103.97
    methyl acetate 34.01
    THF 287.55
    2-butanone 55.3
    n-pentanol 23.02
    sec-butanol 19.08
    n-hexane 0.95
    ethylene glycol 5.83
    NMP 99.46
    cyclohexane 2.56
    DMSO 162.55
    n-butyl acetate 15.03
    n-octanol 11.39
    chloroform 225.9
    n-propyl acetate 19.25
    acetic acid 67.68
    dichloromethane 191.49
    cyclohexanone 104.8
    propylene glycol 6.49
    isopropyl acetate 24.03
    DMAc 153.21
    2-ethoxyethanol 52.42
    isopentanol 22.72
    n-heptane 0.96
    ethyl formate 22.48
    1,2-dichloroethane 88.32
    n-hexanol 18.15
    2-methoxyethanol 73.89
    isobutyl acetate 15.32
    tetrachloromethane 18.04
    n-pentyl acetate 21.03
    transcutol 60.29
    n-heptanol 16.1
    ethylbenzene 9.52
    MIBK 29.05
    2-propoxyethanol 60.53
    tert-butanol 22.59
    MTBE 18.29
    2-butoxyethanol 39.76
    propionic acid 28.36
    o-xylene 11.75
    formic acid 33.6
    diethyl ether 27.12
    m-xylene 11.82
    p-xylene 12.47
    chlorobenzene 35.96
    dimethyl carbonate 32.84
    n-octane 0.59
    formamide 50.5
    cyclopentanone 125.77
    2-pentanone 46.14
    anisole 26.28
    cyclopentyl methyl ether 50.18
    gamma-butyrolactone 120.88
    1-methoxy-2-propanol 55.63
    pyridine 90.48
    3-pentanone 40.17
    furfural 80.46
    n-dodecane 0.61
    diethylene glycol 41.46
    diisopropyl ether 5.99
    tert-amyl alcohol 18.78
    acetylacetone 60.82
    n-hexadecane 0.73
    acetophenone 30.59
    methyl propionate 37.46
    isopentyl acetate 18.51
    trichloroethylene 180.58
    n-nonanol 13.2
    cyclohexanol 27.73
    benzyl alcohol 27.97
    2-ethylhexanol 10.31
    isooctanol 13.26
    dipropyl ether 12.58
    1,2-dichlorobenzene 33.46
    ethyl lactate 15.95
    propylene carbonate 43.04
    n-methylformamide 46.54
    2-pentanol 12.56
    n-pentane 1.04
    1-propoxy-2-propanol 31.14
    1-methoxy-2-propyl acetate 31.2
    2-(2-methoxypropoxy) propanol 31.48
    mesitylene 6.37
    ε-caprolactone 69.14
    p-cymene 5.98
    epichlorohydrin 175.69
    1,1,1-trichloroethane 55.34
    2-aminoethanol 14.69
    morpholine-4-carbaldehyde 107.69
    sulfolane 151.79
    2,2,4-trimethylpentane 0.83
    2-methyltetrahydrofuran 76.44
    n-hexyl acetate 24.97
    isooctane 0.56
    2-(2-butoxyethoxy)ethanol 37.66
    sec-butyl acetate 14.53
    tert-butyl acetate 27.6
    decalin 1.33
    glycerin 18.64
    diglyme 79.35
    acrylic acid 31.35
    isopropyl myristate 10.34
    n-butyric acid 41.95
    acetyl acetate 32.83
    di(2-ethylhexyl) phthalate 15.26
    ethyl propionate 20.93
    nitromethane 110.53
    1,2-diethoxyethane 22.26
    benzonitrile 28.31
    trioctyl phosphate 10.71
    1-bromopropane 32.72
    gamma-valerolactone 159.85
    n-decanol 8.69
    triethyl phosphate 12.81
    4-methyl-2-pentanol 9.09
    propionitrile 28.42
    vinylene carbonate 51.21
    1,1,2-trichlorotrifluoroethane 96.18
    DMS 22.53
    cumene 6.16
    2-octanol 8.86
    2-hexanone 28.75
    octyl acetate 13.97
    limonene 7.75
    1,2-dimethoxyethane 80.79
    ethyl orthosilicate 12.51
    tributyl phosphate 10.94
    diacetone alcohol 36.53
    N,N-dimethylaniline 18.15
    acrylonitrile 39.6
    aniline 31.76
    1,3-propanediol 31.29
    bromobenzene 37.01
    dibromomethane 99.62
    1,1,2,2-tetrachloroethane 129.65
    2-methyl-cyclohexyl acetate 20.85
    tetrabutyl urea 17.55
    diisobutyl methanol 6.63
    2-phenylethanol 28.29
    styrene 11.82
    dioctyl adipate 17.68
    dimethyl sulfate 57.75
    ethyl butyrate 15.63
    methyl lactate 23.98
    butyl lactate 18.2
    diethyl carbonate 11.42
    propanediol butyl ether 21.53
    triethyl orthoformate 14.89
    p-tert-butyltoluene 5.49
    methyl 4-tert-butylbenzoate 32.04
    morpholine 107.53
    tert-butylamine 9.29
    n-dodecanol 5.93
    dimethoxymethane 102.14
    ethylene carbonate 43.77
    cyrene 46.25
    2-ethoxyethyl acetate 31.51
    2-ethylhexyl acetate 14.64
    1,2,4-trichlorobenzene 38.53
    4-methylpyridine 59.33
    dibutyl ether 9.7
    2,6-dimethyl-4-heptanol 6.63
    DEF 52.37
    dimethyl isosorbide 60.57
    tetrachloroethylene 82.05
    eugenol 34.43
    triacetin 30.49
    span 80 24.55
    1,4-butanediol 13.23
    1,1-dichloroethane 60.23
    2-methyl-1-pentanol 18.93
    methyl formate 35.92
    2-methyl-1-butanol 21.25
    n-decane 1.2
    butyronitrile 25.72
    3,7-dimethyl-1-octanol 10.17
    1-chlorooctane 6.42
    1-chlorotetradecane 2.54
    n-nonane 0.9
    undecane 0.82
    tert-butylcyclohexane 0.94
    cyclooctane 0.85
    cyclopentanol 35.29
    tetrahydropyran 82.37
    tert-amyl methyl ether 14.74
    2,5,8-trioxanonane 56.85
    1-hexene 4.52
    2-isopropoxyethanol 33.74
    2,2,2-trifluoroethanol 31.83
    methyl butyrate 25.61

    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