2-(2-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-5-hydroxy-3-methoxyphenyl)-6-benzofuranol

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  • Identifiers

    CAS number
    68978-04-1

    Molecular formula
    C25H28O4

    SMILES
    CC(=CCC/C(=C/CC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)/C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 54.95%
    Floral 38.06%
    Spicy 37.99%
    Phenolic 29.27%
    Woody 28.54%
    Sweet 26.27%
    Animal 25.74%
    Balsamic 25.7%
    Dry 24.2%
    Powdery 22.17%

     

    Flavor
    Bitter 64.02%
    Woody 21.74%
    Parsley 20.49%
    Lovage 19.81%
    Cedarleaf 19.79%
    Thymol 19.34%
    Heather 19.15%
    Spice 19.05%
    Diterpene 18.97%
    Oriental 18.79%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.0

    pKa est.
    10.33 (weak base)

    Molecular weight
    392.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    628°C

    Flash point

    • 241.6 ˚C est.

  • Synonyms

    • Mulberrofuran A
    • 68978-04-1
    • 2-[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-hydroxy-3-methoxyphenyl]-1-benzofuran-6-ol
    • DTXSID50415105
    • 2-{2-[(2E)-3,7-dimethylocta-2,6-dien-1-yl]-5-hydroxy-3-methoxyphenyl}-1-benzofuran-6-ol
    • 2-(2-((2E)-3,7-dimethylocta-2,6-dien-1-yl)-5-hydroxy-3-methoxyphenyl)-1-benzofuran-6-ol
    • 2-(2-((2E)-3,7-dimethylocta-2,6-dienyl)-5-hydroxy-3-methoxyphenyl)-1-benzofuran-6-ol
    • RefChem:1060780
    • DTXCID70365956
    • 2-(2-((2E)-3,7-Dimethyl-2,6-octadien-1-yl)-5-hydroxy-3-methoxyphenyl)-6-benzofuranol
    • C08846
    • CHEBI:7017
    • orb1682080
    • SCHEMBL4742441
    • CHEMBL4533557
    • GLXC-18402
    • AKOS040762071
    • DA-55765
    • HY-125122
    • CS-0089383
    • D85107
    • Q27107404
    • 6-hydroxyl-2-(6'-geranyl-3'-hydroxyl-5'-methoxylphenyl) benzofuran
    • 68978-04-1

  • Applications

    In perfumery and fragrance chemistry, this compound is used as an odorant and fragrance ingredient, contributing woody and floral nuances given its terpenoid–phenolic framework; it is often employed as a specialty intermediate in the synthesis of aroma chemicals in industrial manufacturing; in cosmetics and personal care, it may serve as a fragrance component to impart scent and influence the overall profile; in household products such as cleaners and air fresheners, it can be added as a fragrance additive to enhance fragrance presence; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8.07
    methanol 6.95
    isopropanol 5.67
    water 0.0
    ethyl acetate 12.3
    n-propanol 10.32
    acetone 8.87
    n-butanol 9.04
    acetonitrile 2.24
    DMF 11.96
    toluene 4.56
    isobutanol 6.34
    1,4-dioxane 27.17
    methyl acetate 12.11
    THF 86.87
    2-butanone 23.45
    n-pentanol 8.87
    sec-butanol 10.59
    n-hexane 0.17
    ethylene glycol 0.88
    NMP 8.36
    cyclohexane 0.3
    DMSO 28.52
    n-butyl acetate 8.45
    n-octanol 3.81
    chloroform 60.12
    n-propyl acetate 8.35
    acetic acid 10.31
    dichloromethane 34.45
    cyclohexanone 18.22
    propylene glycol 4.51
    isopropyl acetate 9.48
    DMAc 45.99
    2-ethoxyethanol 27.37
    isopentanol 8.9
    n-heptane 0.14
    ethyl formate 3.57
    1,2-dichloroethane 14.22
    n-hexanol 5.91
    2-methoxyethanol 29.84
    isobutyl acetate 7.14
    tetrachloromethane 1.59
    n-pentyl acetate 8.89
    transcutol 123.77
    n-heptanol 4.14
    ethylbenzene 2.73
    MIBK 8.9
    2-propoxyethanol 28.11
    tert-butanol 6.45
    MTBE 12.02
    2-butoxyethanol 16.4
    propionic acid 7.16
    o-xylene 2.22
    formic acid 2.63
    diethyl ether 9.3
    m-xylene 2.01
    p-xylene 3.16
    chlorobenzene 4.77
    dimethyl carbonate 4.86
    n-octane 0.11
    formamide 4.19
    cyclopentanone 17.91
    2-pentanone 11.99
    anisole 12.12
    cyclopentyl methyl ether 10.03
    gamma-butyrolactone 13.33
    1-methoxy-2-propanol 26.62
    pyridine 22.67
    3-pentanone 11.15
    furfural 12.37
    n-dodecane 0.14
    diethylene glycol 11.56
    diisopropyl ether 1.71
    tert-amyl alcohol 11.16
    acetylacetone 15.29
    n-hexadecane 0.17
    acetophenone 9.95
    methyl propionate 11.52
    isopentyl acetate 10.91
    trichloroethylene 46.78
    n-nonanol 4.96
    cyclohexanol 6.3
    benzyl alcohol 8.75
    2-ethylhexanol 3.85
    isooctanol 4.23
    dipropyl ether 5.8
    1,2-dichlorobenzene 4.68
    ethyl lactate 5.7
    propylene carbonate 5.92
    n-methylformamide 4.03
    2-pentanol 5.57
    n-pentane 0.14
    1-propoxy-2-propanol 18.88
    1-methoxy-2-propyl acetate 21.06
    2-(2-methoxypropoxy) propanol 26.5
    mesitylene 0.9
    ε-caprolactone 17.99
    p-cymene 1.55
    epichlorohydrin 44.81
    1,1,1-trichloroethane 10.14
    2-aminoethanol 3.82
    morpholine-4-carbaldehyde 21.94
    sulfolane 18.08
    2,2,4-trimethylpentane 0.24
    2-methyltetrahydrofuran 27.53
    n-hexyl acetate 11.34
    isooctane 0.1
    2-(2-butoxyethoxy)ethanol 35.05
    sec-butyl acetate 8.41
    tert-butyl acetate 11.74
    decalin 0.28
    glycerin 7.14
    diglyme 60.36
    acrylic acid 5.32
    isopropyl myristate 5.33
    n-butyric acid 11.78
    acetyl acetate 6.97
    di(2-ethylhexyl) phthalate 6.73
    ethyl propionate 9.04
    nitromethane 14.65
    1,2-diethoxyethane 28.01
    benzonitrile 3.89
    trioctyl phosphate 3.72
    1-bromopropane 8.95
    gamma-valerolactone 37.45
    n-decanol 3.38
    triethyl phosphate 5.23
    4-methyl-2-pentanol 4.16
    propionitrile 4.0
    vinylene carbonate 6.08
    1,1,2-trichlorotrifluoroethane 35.72
    DMS 9.77
    cumene 1.68
    2-octanol 2.88
    2-hexanone 12.63
    octyl acetate 6.55
    limonene 2.0
    1,2-dimethoxyethane 37.74
    ethyl orthosilicate 6.02
    tributyl phosphate 4.56
    diacetone alcohol 16.33
    N,N-dimethylaniline 6.96
    acrylonitrile 4.25
    aniline 6.72
    1,3-propanediol 8.88
    bromobenzene 5.16
    dibromomethane 17.35
    1,1,2,2-tetrachloroethane 43.65
    2-methyl-cyclohexyl acetate 9.35
    tetrabutyl urea 7.22
    diisobutyl methanol 2.8
    2-phenylethanol 8.83
    styrene 3.19
    dioctyl adipate 10.75
    dimethyl sulfate 7.6
    ethyl butyrate 7.59
    methyl lactate 6.9
    butyl lactate 9.12
    diethyl carbonate 4.96
    propanediol butyl ether 15.07
    triethyl orthoformate 9.18
    p-tert-butyltoluene 1.51
    methyl 4-tert-butylbenzoate 12.74
    morpholine 41.5
    tert-butylamine 2.52
    n-dodecanol 2.38
    dimethoxymethane 19.84
    ethylene carbonate 4.73
    cyrene 16.37
    2-ethoxyethyl acetate 22.08
    2-ethylhexyl acetate 8.5
    1,2,4-trichlorobenzene 8.99
    4-methylpyridine 11.96
    dibutyl ether 6.94
    2,6-dimethyl-4-heptanol 2.8
    DEF 12.73
    dimethyl isosorbide 34.36
    tetrachloroethylene 16.31
    eugenol 13.71
    triacetin 16.6
    span 80 17.65
    1,4-butanediol 3.35
    1,1-dichloroethane 11.68
    2-methyl-1-pentanol 10.77
    methyl formate 2.71
    2-methyl-1-butanol 9.37
    n-decane 0.27
    butyronitrile 4.15
    3,7-dimethyl-1-octanol 5.46
    1-chlorooctane 2.16
    1-chlorotetradecane 0.81
    n-nonane 0.2
    undecane 0.19
    tert-butylcyclohexane 0.25
    cyclooctane 0.09
    cyclopentanol 6.1
    tetrahydropyran 26.31
    tert-amyl methyl ether 10.73
    2,5,8-trioxanonane 43.45
    1-hexene 1.44
    2-isopropoxyethanol 17.73
    2,2,2-trifluoroethanol 2.05
    methyl butyrate 9.72

    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