(1R,3aR,4S,6aR)-4-((4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)oxy)-2-methoxyphenol

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  • Identifiers

    CAS number
    100016-94-2

    Molecular formula
    C20H20O7

    SMILES
    COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O

    Safety labels

  • Odor profile

    Fragrance
    Sweet 56.75%
    Vanilla 56.73%
    Spicy 50.0%
    Floral 36.43%
    Balsamic 33.57%
    Phenolic 33.3%
    Powdery 30.97%
    Creamy 29.83%
    Aromatic 25.87%
    Odorless 24.98%

     

    Flavor
    Bitter 88.52%
    Bland 23.37%
    Sweet-like 21.85%
    Cedarleaf 19.86%
    Parsley 19.62%
    Naphthalic 19.5%
    Eugenol 19.05%
    Cereal 18.66%
    Lovage 18.23%
    Ripe apricot 18.16%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    6.96 (neutral)

    Molecular weight
    372.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    668°C

    Flash point

    • 216.19 ˚C est.

  • Synonyms

    • Sesamolinol
    • 100016-94-2
    • DTXSID10332041
    • 4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol
    • 4-(((3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)oxy)-2-methoxy-phenol
    • 4-(((3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro(3,4-c)furan-6-yl)oxy)-2-methoxyphenol
    • 4-[[(3S,3aR,6R,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxy-phenol
    • RefChem:1049447
    • DTXCID60283135
    • (1R,3aR,4S,6aR)-4-((4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)oxy)-2-methoxyphenol
    • C10883
    • AC1L9DVK
    • CHEBI:9127
    • orb2942968
    • SCHEMBL30084784
    • HY-N15293
    • Q27108282
    • 4-[[3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-6-yl]oxy]-2-methoxyphenol
    • 4-{[(1R,3aR,4S,6aR)-4-(2H-1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]oxy}-2-methoxyphenol
    • 100016-94-2

  • Applications

    Chemical name: (1R,3aR,4S,6aR)-4-((4-(1,3-Benzodioxol-5-yl)tetrahydro-1H,3H-furo(3,4-c)furan-1-yl)oxy)-2-methoxyphenol; CAS number: 100016-94-2. The compound is primarily viewed as a synthetic/intermediate building block with potential real-world applications across several industries, including as an intermediate in organic synthesis for pharmaceuticals and specialty chemicals; may be explored as a fragrance ingredient or odorant precursor; could function as a stabilizer or antioxidant additive in polymers, coatings, and inks; can serve as a building block for specialty polymers or resins; and may be considered for cosmetic formulations as a fragrance intermediate or stabilizer, subject to regulatory requirements and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 12.0
    methanol 18.29
    isopropanol 11.62
    water 0.85
    ethyl acetate 35.72
    n-propanol 12.84
    acetone 52.47
    n-butanol 13.59
    acetonitrile 61.54
    DMF 100.1
    toluene 4.37
    isobutanol 8.97
    1,4-dioxane 58.38
    methyl acetate 36.7
    THF 141.31
    2-butanone 32.2
    n-pentanol 10.52
    sec-butanol 10.13
    n-hexane 0.14
    ethylene glycol 20.53
    NMP 38.16
    cyclohexane 0.53
    DMSO 201.66
    n-butyl acetate 11.18
    n-octanol 10.45
    chloroform 106.05
    n-propyl acetate 18.73
    acetic acid 116.13
    dichloromethane 104.77
    cyclohexanone 35.56
    propylene glycol 13.77
    isopropyl acetate 26.05
    DMAc 126.77
    2-ethoxyethanol 76.7
    isopentanol 14.51
    n-heptane 0.59
    ethyl formate 29.35
    1,2-dichloroethane 40.62
    n-hexanol 8.1
    2-methoxyethanol 113.92
    isobutyl acetate 13.11
    tetrachloromethane 5.78
    n-pentyl acetate 14.53
    transcutol 163.58
    n-heptanol 9.4
    ethylbenzene 2.41
    MIBK 22.19
    2-propoxyethanol 60.07
    tert-butanol 15.61
    MTBE 10.0
    2-butoxyethanol 36.37
    propionic acid 27.96
    o-xylene 3.01
    formic acid 79.18
    diethyl ether 12.36
    m-xylene 3.15
    p-xylene 3.33
    chlorobenzene 9.46
    dimethyl carbonate 45.4
    n-octane 0.44
    formamide 136.43
    cyclopentanone 64.47
    2-pentanone 26.18
    anisole 15.09
    cyclopentyl methyl ether 22.02
    gamma-butyrolactone 85.91
    1-methoxy-2-propanol 77.96
    pyridine 37.33
    3-pentanone 19.39
    furfural 76.54
    n-dodecane 0.64
    diethylene glycol 70.42
    diisopropyl ether 4.11
    tert-amyl alcohol 13.19
    acetylacetone 65.06
    n-hexadecane 0.73
    acetophenone 19.64
    methyl propionate 34.52
    isopentyl acetate 13.53
    trichloroethylene 111.36
    n-nonanol 11.74
    cyclohexanol 11.31
    benzyl alcohol 19.46
    2-ethylhexanol 6.49
    isooctanol 8.86
    dipropyl ether 9.4
    1,2-dichlorobenzene 12.49
    ethyl lactate 24.02
    propylene carbonate 37.46
    n-methylformamide 60.21
    2-pentanol 8.85
    n-pentane 0.21
    1-propoxy-2-propanol 34.33
    1-methoxy-2-propyl acetate 33.1
    2-(2-methoxypropoxy) propanol 46.01
    mesitylene 2.03
    ε-caprolactone 34.69
    p-cymene 3.0
    epichlorohydrin 133.93
    1,1,1-trichloroethane 26.59
    2-aminoethanol 23.61
    morpholine-4-carbaldehyde 90.71
    sulfolane 85.67
    2,2,4-trimethylpentane 0.29
    2-methyltetrahydrofuran 30.79
    n-hexyl acetate 19.74
    isooctane 0.21
    2-(2-butoxyethoxy)ethanol 58.59
    sec-butyl acetate 13.04
    tert-butyl acetate 25.71
    decalin 0.41
    glycerin 51.3
    diglyme 119.53
    acrylic acid 41.55
    isopropyl myristate 10.37
    n-butyric acid 42.18
    acetyl acetate 45.76
    di(2-ethylhexyl) phthalate 12.58
    ethyl propionate 20.27
    nitromethane 262.04
    1,2-diethoxyethane 31.41
    benzonitrile 22.32
    trioctyl phosphate 9.97
    1-bromopropane 9.29
    gamma-valerolactone 100.83
    n-decanol 8.79
    triethyl phosphate 14.07
    4-methyl-2-pentanol 7.89
    propionitrile 30.7
    vinylene carbonate 44.73
    1,1,2-trichlorotrifluoroethane 113.28
    DMS 22.5
    cumene 2.05
    2-octanol 6.61
    2-hexanone 16.73
    octyl acetate 13.34
    limonene 3.56
    1,2-dimethoxyethane 92.56
    ethyl orthosilicate 12.46
    tributyl phosphate 11.85
    diacetone alcohol 40.57
    N,N-dimethylaniline 9.52
    acrylonitrile 54.1
    aniline 12.32
    1,3-propanediol 43.72
    bromobenzene 9.17
    dibromomethane 38.26
    1,1,2,2-tetrachloroethane 68.86
    2-methyl-cyclohexyl acetate 14.58
    tetrabutyl urea 16.4
    diisobutyl methanol 5.15
    2-phenylethanol 16.4
    styrene 3.02
    dioctyl adipate 18.19
    dimethyl sulfate 69.15
    ethyl butyrate 16.23
    methyl lactate 38.92
    butyl lactate 18.93
    diethyl carbonate 14.94
    propanediol butyl ether 30.27
    triethyl orthoformate 16.44
    p-tert-butyltoluene 2.6
    methyl 4-tert-butylbenzoate 24.58
    morpholine 62.54
    tert-butylamine 5.08
    n-dodecanol 6.81
    dimethoxymethane 109.14
    ethylene carbonate 37.69
    cyrene 44.8
    2-ethoxyethyl acetate 29.42
    2-ethylhexyl acetate 9.36
    1,2,4-trichlorobenzene 16.31
    4-methylpyridine 21.49
    dibutyl ether 10.95
    2,6-dimethyl-4-heptanol 5.15
    DEF 38.2
    dimethyl isosorbide 62.06
    tetrachloroethylene 36.19
    eugenol 30.95
    triacetin 36.91
    span 80 27.44
    1,4-butanediol 21.8
    1,1-dichloroethane 28.19
    2-methyl-1-pentanol 10.72
    methyl formate 57.83
    2-methyl-1-butanol 11.84
    n-decane 1.01
    butyronitrile 25.82
    3,7-dimethyl-1-octanol 10.51
    1-chlorooctane 4.8
    1-chlorotetradecane 2.31
    n-nonane 0.78
    undecane 0.77
    tert-butylcyclohexane 0.31
    cyclooctane 0.29
    cyclopentanol 14.74
    tetrahydropyran 25.77
    tert-amyl methyl ether 9.16
    2,5,8-trioxanonane 91.5
    1-hexene 0.88
    2-isopropoxyethanol 42.18
    2,2,2-trifluoroethanol 67.38
    methyl butyrate 24.19

    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