4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-((3,4,5-trimethoxyphenyl)methyl)-2-furanol

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  • Identifiers

    CAS number
    86992-94-1

    Molecular formula
    C22H26O7

    SMILES
    COC1=CC(=CC(=C1OC)OC)CC2C(COC2O)CC3=CC4=C(C=C3)OCO4

    Safety labels

  • Odor profile

    Fragrance
    Floral 49.24%
    Spicy 48.32%
    Vanilla 47.0%
    Sweet 42.51%
    Balsamic 30.13%
    Powdery 29.63%
    Odorless 24.52%
    Warm 23.44%
    Phenolic 23.44%
    Creamy 23.03%

     

    Flavor
    Bitter 76.87%
    Bland 27.87%
    Parsley 22.55%
    Sweet-like 21.91%
    Cedarleaf 21.74%
    Eugenol 20.94%
    Carrot 20.07%
    Lovage 19.88%
    Ripe apricot 19.47%
    Green pepper 19.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.39 (neutral)

    Molecular weight
    402.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    875°C

    Flash point

    • 170.5 ˚C est.

  • Synonyms

    • 86992-94-1
    • DTXSID301127446
    • 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-((3,4,5-trimethoxyphenyl)methyl)-2-furanol
    • 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol
    • RefChem:1069695
    • DTXCID101558954
    • clusin
    • 2-Furanol, 4-(1,3-benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-
    • CHEMBL476708
    • SCHEMBL15783195
    • SCHEMBL29583644
    • CHEBI:168832
    • 9-Hydroxy-3,4,5-trimethoxy-3',4'-methylenedioxy-9,9'-epoxylignan
    • 4-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
    • 4-(2H-1,3-benzodioxol-5-ylmethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
    • 4-[(2H-1,3-Benzodioxol-5-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-ol
    • 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-[(3,4,5-trimethoxyphenyl)methyl]-2-furanol, 9CI
    • 86992-94-1

  • Applications

    Chemical name: 4-(1,3-Benzodioxol-5-ylmethyl)tetrahydro-3-((3,4,5-trimethoxyphenyl)methyl)-2-furanol; CAS number: 86992-94-1. This compound is a complex synthetic intermediate commonly used as a building block for aroma chemicals and pharmaceutical scaffolds. In fragrance and cosmetics, it may serve as a precursor for aroma compounds or as a fragrance component in perfumes and personal-care formulations. In coatings and inks, it can function as a specialty intermediate for resin systems and performance additives. In pharmaceutical research, it is evaluated as a potential building block for medicinal chemistry exploration and lead compounds. Its use is subject to local regulations and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 10.9
    methanol 13.91
    isopropanol 8.69
    water 0.19
    ethyl acetate 12.63
    n-propanol 9.41
    acetone 35.97
    n-butanol 8.95
    acetonitrile 19.34
    DMF 36.76
    toluene 3.24
    isobutanol 6.99
    1,4-dioxane 29.87
    methyl acetate 14.59
    THF 55.74
    2-butanone 20.35
    n-pentanol 8.51
    sec-butanol 6.77
    n-hexane 0.18
    ethylene glycol 8.84
    NMP 19.49
    cyclohexane 0.59
    DMSO 133.28
    n-butyl acetate 8.98
    n-octanol 9.96
    chloroform 54.61
    n-propyl acetate 10.05
    acetic acid 38.15
    dichloromethane 43.43
    cyclohexanone 29.7
    propylene glycol 6.54
    isopropyl acetate 10.88
    DMAc 49.66
    2-ethoxyethanol 34.21
    isopentanol 9.57
    n-heptane 0.43
    ethyl formate 15.7
    1,2-dichloroethane 23.64
    n-hexanol 8.74
    2-methoxyethanol 39.77
    isobutyl acetate 9.36
    tetrachloromethane 5.81
    n-pentyl acetate 13.81
    transcutol 55.39
    n-heptanol 10.43
    ethylbenzene 1.99
    MIBK 13.34
    2-propoxyethanol 34.06
    tert-butanol 11.15
    MTBE 5.82
    2-butoxyethanol 29.13
    propionic acid 12.87
    o-xylene 2.51
    formic acid 22.35
    diethyl ether 6.65
    m-xylene 2.3
    p-xylene 2.96
    chlorobenzene 7.54
    dimethyl carbonate 14.04
    n-octane 0.51
    formamide 35.08
    cyclopentanone 39.87
    2-pentanone 15.85
    anisole 6.75
    cyclopentyl methyl ether 8.64
    gamma-butyrolactone 36.67
    1-methoxy-2-propanol 27.04
    pyridine 20.11
    3-pentanone 10.76
    furfural 36.43
    n-dodecane 0.68
    diethylene glycol 37.65
    diisopropyl ether 2.21
    tert-amyl alcohol 8.83
    acetylacetone 30.89
    n-hexadecane 0.76
    acetophenone 12.14
    methyl propionate 11.8
    isopentyl acetate 11.6
    trichloroethylene 48.86
    n-nonanol 11.01
    cyclohexanol 8.04
    benzyl alcohol 11.52
    2-ethylhexanol 6.08
    isooctanol 9.65
    dipropyl ether 5.07
    1,2-dichlorobenzene 8.93
    ethyl lactate 12.74
    propylene carbonate 18.07
    n-methylformamide 20.92
    2-pentanol 4.77
    n-pentane 0.22
    1-propoxy-2-propanol 20.07
    1-methoxy-2-propyl acetate 18.69
    2-(2-methoxypropoxy) propanol 27.09
    mesitylene 1.59
    ε-caprolactone 21.05
    p-cymene 3.0
    epichlorohydrin 51.66
    1,1,1-trichloroethane 17.14
    2-aminoethanol 11.29
    morpholine-4-carbaldehyde 34.88
    sulfolane 52.79
    2,2,4-trimethylpentane 0.3
    2-methyltetrahydrofuran 14.46
    n-hexyl acetate 15.46
    isooctane 0.23
    2-(2-butoxyethoxy)ethanol 33.75
    sec-butyl acetate 6.58
    tert-butyl acetate 12.81
    decalin 0.42
    glycerin 19.87
    diglyme 59.08
    acrylic acid 17.2
    isopropyl myristate 7.97
    n-butyric acid 18.54
    acetyl acetate 14.9
    di(2-ethylhexyl) phthalate 11.47
    ethyl propionate 8.18
    nitromethane 71.15
    1,2-diethoxyethane 16.55
    benzonitrile 14.79
    trioctyl phosphate 9.23
    1-bromopropane 6.73
    gamma-valerolactone 52.54
    n-decanol 8.19
    triethyl phosphate 8.35
    4-methyl-2-pentanol 4.78
    propionitrile 12.94
    vinylene carbonate 21.3
    1,1,2-trichlorotrifluoroethane 52.31
    DMS 13.17
    cumene 1.9
    2-octanol 6.88
    2-hexanone 13.08
    octyl acetate 10.72
    limonene 3.5
    1,2-dimethoxyethane 40.61
    ethyl orthosilicate 7.73
    tributyl phosphate 9.64
    diacetone alcohol 23.2
    N,N-dimethylaniline 5.39
    acrylonitrile 20.37
    aniline 6.46
    1,3-propanediol 19.69
    bromobenzene 6.81
    dibromomethane 22.62
    1,1,2,2-tetrachloroethane 37.75
    2-methyl-cyclohexyl acetate 10.96
    tetrabutyl urea 14.38
    diisobutyl methanol 4.27
    2-phenylethanol 13.72
    styrene 2.23
    dioctyl adipate 14.14
    dimethyl sulfate 24.7
    ethyl butyrate 8.54
    methyl lactate 15.61
    butyl lactate 15.34
    diethyl carbonate 7.91
    propanediol butyl ether 21.91
    triethyl orthoformate 8.89
    p-tert-butyltoluene 2.56
    methyl 4-tert-butylbenzoate 20.44
    morpholine 27.95
    tert-butylamine 4.1
    n-dodecanol 6.07
    dimethoxymethane 34.05
    ethylene carbonate 18.18
    cyrene 27.31
    2-ethoxyethyl acetate 24.31
    2-ethylhexyl acetate 8.07
    1,2,4-trichlorobenzene 10.89
    4-methylpyridine 12.53
    dibutyl ether 7.35
    2,6-dimethyl-4-heptanol 4.27
    DEF 15.58
    dimethyl isosorbide 35.45
    tetrachloroethylene 24.41
    eugenol 23.29
    triacetin 22.74
    span 80 19.09
    1,4-butanediol 11.87
    1,1-dichloroethane 16.04
    2-methyl-1-pentanol 8.23
    methyl formate 21.76
    2-methyl-1-butanol 7.46
    n-decane 1.08
    butyronitrile 11.89
    3,7-dimethyl-1-octanol 8.33
    1-chlorooctane 4.63
    1-chlorotetradecane 2.16
    n-nonane 0.83
    undecane 0.83
    tert-butylcyclohexane 0.34
    cyclooctane 0.25
    cyclopentanol 9.2
    tetrahydropyran 14.39
    tert-amyl methyl ether 4.73
    2,5,8-trioxanonane 45.58
    1-hexene 0.94
    2-isopropoxyethanol 24.26
    2,2,2-trifluoroethanol 25.92
    methyl butyrate 10.92

    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