Trifoliol

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  • Identifiers

    CAS number
    1857-26-7

    Molecular formula
    C16H10O6

    SMILES
    COC1=CC(=C2C(=C1)OC3=C2C(=O)OC4=C3C=CC(=C4)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 51.65%
    Odorless 42.38%
    Burnt 31.84%
    Sweet 25.59%
    Fruity 25.43%
    Vanilla 24.72%
    Nutty 22.19%
    Medicinal 22.09%
    Balsamic 21.84%
    Creamy 21.69%

     

    Flavor
    Bitter 95.54%
    Odorless 22.74%
    Bland 19.56%
    Cedarleaf 19.56%
    Sweet-like 19.53%
    Parsley 19.26%
    Very strong 19.03%
    Indole 18.95%
    Lovage 18.8%
    Nitrile 18.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.32 (weak base)

    Molecular weight
    298.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    619°C

    Melting point expt.

    • 332 °C

    Flash point

    • 261.32 ˚C est.

  • Synonyms

    • Trifoliol
    • 3,7-Dihydroxy-9-methoxycoumestan
    • 7,10-Dihydroxy-12-methoxycoumestan
    • UNII-9SP6AE750W
    • 9SP6AE750W
    • DTXSID30171797
    • 3,7-Dihydroxy-9-methoxy-6H-benzofuro[3,2-c][1]benzopyran-6-one
    • 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,7-dihydroxy-9-methoxy-
    • 3,7-DIHYDROXY-9-METHOXY-6H-BENZOFURO(3,2-C)(1)BENZOPYRAN-6-ONE
    • RefChem:191614
    • DTXCID5094288
    • 1857-26-7
    • 3,7-dihydroxy-9-methoxy-[1]benzofuro[3,2-c]chromen-6-one
    • SCHEMBL29543775
    • CHEBI:174836
    • LMPK12090030
    • XT161527
    • Q27273098
    • 3,7-dihydroxy-9-methoxy-[1]benzouro[3,2-c]chromen-6-one
    • 3,7-Dihydroxy-9-methoxy-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one
    • 1857-26-7

  • Applications

    Trifoliol (CAS 1857-26-7) is typically used as an intermediate in organic synthesis and can function as a solvent or processing aid in industrial manufacturing; it is evaluated as a stabilizer and may act as a chelating agent in formulations; in coatings and inks it may serve as an additive or processing aid; in the polymer/plastics sector it can function as a plasticizer or dispersant; in cosmetics and personal care, formulation scientists may consider it for fragrance-related roles or as a functional ingredient within restricted, regulated systems.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.3
    methanol 3.64
    isopropanol 3.68
    water 0.02
    ethyl acetate 9.63
    n-propanol 3.75
    acetone 21.8
    n-butanol 4.14
    acetonitrile 6.81
    DMF 122.88
    toluene 0.56
    isobutanol 3.24
    1,4-dioxane 25.51
    methyl acetate 17.0
    THF 99.84
    2-butanone 24.23
    n-pentanol 2.37
    sec-butanol 3.67
    n-hexane 0.02
    ethylene glycol 8.49
    NMP 90.01
    cyclohexane 0.05
    DMSO 466.29
    n-butyl acetate 7.66
    n-octanol 1.57
    chloroform 1.71
    n-propyl acetate 8.41
    acetic acid 11.59
    dichloromethane 1.97
    cyclohexanone 29.01
    propylene glycol 6.88
    isopropyl acetate 7.08
    DMAc 169.52
    2-ethoxyethanol 24.71
    isopentanol 4.72
    n-heptane 0.03
    ethyl formate 9.14
    1,2-dichloroethane 3.39
    n-hexanol 1.7
    2-methoxyethanol 82.19
    isobutyl acetate 4.77
    tetrachloromethane 0.19
    n-pentyl acetate 4.4
    transcutol 47.97
    n-heptanol 1.61
    ethylbenzene 0.49
    MIBK 7.41
    2-propoxyethanol 30.89
    tert-butanol 6.03
    MTBE 2.6
    2-butoxyethanol 12.6
    propionic acid 9.24
    o-xylene 0.6
    formic acid 10.29
    diethyl ether 2.26
    m-xylene 0.49
    p-xylene 0.87
    chlorobenzene 0.91
    dimethyl carbonate 17.49
    n-octane 0.03
    formamide 27.81
    cyclopentanone 63.4
    2-pentanone 13.2
    anisole 4.38
    cyclopentyl methyl ether 9.03
    gamma-butyrolactone 65.09
    1-methoxy-2-propanol 46.13
    pyridine 13.48
    3-pentanone 8.55
    furfural 40.36
    n-dodecane 0.07
    diethylene glycol 44.8
    diisopropyl ether 0.62
    tert-amyl alcohol 5.07
    acetylacetone 26.08
    n-hexadecane 0.09
    acetophenone 8.9
    methyl propionate 16.34
    isopentyl acetate 7.59
    trichloroethylene 7.2
    n-nonanol 1.89
    cyclohexanol 4.79
    benzyl alcohol 6.33
    2-ethylhexanol 1.69
    isooctanol 1.64
    dipropyl ether 2.54
    1,2-dichlorobenzene 1.3
    ethyl lactate 11.5
    propylene carbonate 17.96
    n-methylformamide 34.02
    2-pentanol 2.22
    n-pentane 0.02
    1-propoxy-2-propanol 19.9
    1-methoxy-2-propyl acetate 20.58
    2-(2-methoxypropoxy) propanol 19.45
    mesitylene 0.35
    ε-caprolactone 25.76
    p-cymene 0.75
    epichlorohydrin 60.56
    1,1,1-trichloroethane 1.62
    2-aminoethanol 8.73
    morpholine-4-carbaldehyde 83.74
    sulfolane 125.87
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 20.5
    n-hexyl acetate 5.15
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 22.08
    sec-butyl acetate 5.41
    tert-butyl acetate 8.23
    decalin 0.06
    glycerin 32.31
    diglyme 41.76
    acrylic acid 12.08
    isopropyl myristate 3.05
    n-butyric acid 11.33
    acetyl acetate 6.14
    di(2-ethylhexyl) phthalate 4.68
    ethyl propionate 9.2
    nitromethane 57.13
    1,2-diethoxyethane 10.2
    benzonitrile 5.67
    trioctyl phosphate 3.45
    1-bromopropane 0.93
    gamma-valerolactone 99.22
    n-decanol 1.65
    triethyl phosphate 6.41
    4-methyl-2-pentanol 1.71
    propionitrile 6.81
    vinylene carbonate 15.17
    1,1,2-trichlorotrifluoroethane 48.93
    DMS 11.59
    cumene 0.44
    2-octanol 1.13
    2-hexanone 9.78
    octyl acetate 4.04
    limonene 0.97
    1,2-dimethoxyethane 50.79
    ethyl orthosilicate 5.04
    tributyl phosphate 4.59
    diacetone alcohol 24.78
    N,N-dimethylaniline 3.45
    acrylonitrile 13.97
    aniline 3.77
    1,3-propanediol 20.29
    bromobenzene 0.64
    dibromomethane 0.86
    1,1,2,2-tetrachloroethane 7.72
    2-methyl-cyclohexyl acetate 6.62
    tetrabutyl urea 7.75
    diisobutyl methanol 1.49
    2-phenylethanol 5.94
    styrene 0.53
    dioctyl adipate 6.12
    dimethyl sulfate 45.14
    ethyl butyrate 6.75
    methyl lactate 28.52
    butyl lactate 8.16
    diethyl carbonate 5.92
    propanediol butyl ether 11.16
    triethyl orthoformate 6.93
    p-tert-butyltoluene 0.68
    methyl 4-tert-butylbenzoate 8.99
    morpholine 41.85
    tert-butylamine 1.26
    n-dodecanol 1.39
    dimethoxymethane 50.92
    ethylene carbonate 13.77
    cyrene 23.51
    2-ethoxyethyl acetate 10.57
    2-ethylhexyl acetate 5.56
    1,2,4-trichlorobenzene 2.58
    4-methylpyridine 10.2
    dibutyl ether 2.4
    2,6-dimethyl-4-heptanol 1.49
    DEF 25.05
    dimethyl isosorbide 32.51
    tetrachloroethylene 2.99
    eugenol 11.56
    triacetin 10.65
    span 80 10.35
    1,4-butanediol 5.11
    1,1-dichloroethane 1.53
    2-methyl-1-pentanol 2.84
    methyl formate 25.37
    2-methyl-1-butanol 3.98
    n-decane 0.08
    butyronitrile 5.48
    3,7-dimethyl-1-octanol 2.11
    1-chlorooctane 0.48
    1-chlorotetradecane 0.35
    n-nonane 0.05
    undecane 0.08
    tert-butylcyclohexane 0.04
    cyclooctane 0.02
    cyclopentanol 7.81
    tetrahydropyran 9.62
    tert-amyl methyl ether 3.09
    2,5,8-trioxanonane 34.88
    1-hexene 0.17
    2-isopropoxyethanol 13.24
    2,2,2-trifluoroethanol 8.61
    methyl butyrate 13.45

    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