4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol

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  • Identifiers

    CAS number
    194144-02-0

    Molecular formula
    C19H18O4

    SMILES
    CC1(C=CC2=C(C=C(C=C2O1)/C=C/C3=C(C=C(C=C3)O)O)O)C

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 49.77%
    Spicy 45.37%
    Odorless 30.16%
    Sweet 29.68%
    Fruity 29.33%
    Woody 27.55%
    Smoky 25.69%
    Balsamic 25.29%
    Medicinal 23.81%
    Burnt 22.61%

     

    Flavor
    Bitter 91.94%
    Cedarleaf 20.32%
    Lovage 19.75%
    Parsley 19.72%
    Nitrile 19.42%
    Very strong 19.24%
    Indole 19.06%
    Ripe apricot 18.88%
    Sweet-like 18.82%
    Red fruit 18.62%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    10.44 (weak base)

    Molecular weight
    310.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    804°C

    Flash point

    • 230.47 ˚C est.

  • Synonyms

    • SCHEMBL31248591
    • DTXSID201135250
    • 4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol
    • 194144-02-0
    • 4-[(E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]benzene-1,3-diol
    • 194144-02-0

  • Applications

    4-[(1E)-2-(5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-7-yl)ethenyl]-1,3-benzenediol (CAS 194144-02-0) is a conjugated organic molecule that is commonly regarded as a colorant intermediate and building block for dyes and pigments in inks, coatings, and plastics. It can serve as a building block for conjugated polymers and organic electronic materials. It may function as a photochromic material for smart coatings and data storage. It may act as a UV-absorbing or stabilizing component in polymer formulations. It shows potential as a fluorescent dye or labeling reagent for analytical, imaging, or sensor-related applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 36.55
    methanol 166.6
    isopropanol 77.33
    water 0.13
    ethyl acetate 71.9
    n-propanol 62.49
    acetone 302.91
    n-butanol 55.68
    acetonitrile 98.22
    DMF 219.39
    toluene 7.06
    isobutanol 41.94
    1,4-dioxane 311.15
    methyl acetate 99.43
    THF 1034.51
    2-butanone 134.89
    n-pentanol 53.66
    sec-butanol 45.54
    n-hexane 0.23
    ethylene glycol 29.98
    NMP 52.35
    cyclohexane 0.39
    DMSO 832.47
    n-butyl acetate 40.55
    n-octanol 31.27
    chloroform 17.59
    n-propyl acetate 50.28
    acetic acid 90.01
    dichloromethane 12.43
    cyclohexanone 99.55
    propylene glycol 116.15
    isopropyl acetate 50.6
    DMAc 214.17
    2-ethoxyethanol 224.23
    isopentanol 46.9
    n-heptane 0.79
    ethyl formate 57.35
    1,2-dichloroethane 18.02
    n-hexanol 32.63
    2-methoxyethanol 408.59
    isobutyl acetate 38.91
    tetrachloromethane 1.47
    n-pentyl acetate 34.44
    transcutol 601.45
    n-heptanol 22.92
    ethylbenzene 3.74
    MIBK 61.78
    2-propoxyethanol 242.92
    tert-butanol 119.76
    MTBE 50.63
    2-butoxyethanol 89.72
    propionic acid 50.5
    o-xylene 4.21
    formic acid 38.75
    diethyl ether 38.29
    m-xylene 6.12
    p-xylene 6.15
    chlorobenzene 9.77
    dimethyl carbonate 57.99
    n-octane 0.57
    formamide 107.75
    cyclopentanone 195.47
    2-pentanone 95.23
    anisole 43.08
    cyclopentyl methyl ether 74.37
    gamma-butyrolactone 175.09
    1-methoxy-2-propanol 363.8
    pyridine 54.48
    3-pentanone 50.05
    furfural 103.21
    n-dodecane 1.26
    diethylene glycol 210.94
    diisopropyl ether 10.73
    tert-amyl alcohol 51.72
    acetylacetone 160.64
    n-hexadecane 1.45
    acetophenone 34.09
    methyl propionate 73.47
    isopentyl acetate 43.28
    trichloroethylene 39.52
    n-nonanol 31.23
    cyclohexanol 28.36
    benzyl alcohol 36.51
    2-ethylhexanol 18.88
    isooctanol 20.6
    dipropyl ether 35.24
    1,2-dichlorobenzene 8.66
    ethyl lactate 50.73
    propylene carbonate 56.51
    n-methylformamide 132.22
    2-pentanol 33.26
    n-pentane 0.2
    1-propoxy-2-propanol 159.9
    1-methoxy-2-propyl acetate 99.36
    2-(2-methoxypropoxy) propanol 116.46
    mesitylene 4.4
    ε-caprolactone 65.2
    p-cymene 5.65
    epichlorohydrin 240.98
    1,1,1-trichloroethane 13.05
    2-aminoethanol 75.63
    morpholine-4-carbaldehyde 180.34
    sulfolane 205.99
    2,2,4-trimethylpentane 0.49
    2-methyltetrahydrofuran 133.21
    n-hexyl acetate 55.51
    isooctane 0.65
    2-(2-butoxyethoxy)ethanol 188.6
    sec-butyl acetate 32.25
    tert-butyl acetate 71.87
    decalin 0.61
    glycerin 151.95
    diglyme 324.62
    acrylic acid 43.18
    isopropyl myristate 27.09
    n-butyric acid 73.48
    acetyl acetate 49.37
    di(2-ethylhexyl) phthalate 26.8
    ethyl propionate 43.58
    nitromethane 293.61
    1,2-diethoxyethane 155.11
    benzonitrile 29.56
    trioctyl phosphate 19.44
    1-bromopropane 5.56
    gamma-valerolactone 277.51
    n-decanol 23.66
    triethyl phosphate 22.74
    4-methyl-2-pentanol 24.57
    propionitrile 60.3
    vinylene carbonate 51.28
    1,1,2-trichlorotrifluoroethane 118.8
    DMS 50.68
    cumene 3.69
    2-octanol 16.58
    2-hexanone 66.91
    octyl acetate 35.15
    limonene 7.37
    1,2-dimethoxyethane 343.63
    ethyl orthosilicate 23.51
    tributyl phosphate 24.72
    diacetone alcohol 127.39
    N,N-dimethylaniline 21.83
    acrylonitrile 81.82
    aniline 21.14
    1,3-propanediol 131.32
    bromobenzene 7.44
    dibromomethane 5.55
    1,1,2,2-tetrachloroethane 38.21
    2-methyl-cyclohexyl acetate 32.11
    tetrabutyl urea 34.71
    diisobutyl methanol 17.56
    2-phenylethanol 37.68
    styrene 5.02
    dioctyl adipate 43.17
    dimethyl sulfate 71.36
    ethyl butyrate 34.81
    methyl lactate 96.49
    butyl lactate 45.44
    diethyl carbonate 26.54
    propanediol butyl ether 109.26
    triethyl orthoformate 37.38
    p-tert-butyltoluene 6.18
    methyl 4-tert-butylbenzoate 49.24
    morpholine 331.47
    tert-butylamine 27.24
    n-dodecanol 17.54
    dimethoxymethane 344.23
    ethylene carbonate 49.04
    cyrene 79.79
    2-ethoxyethyl acetate 78.26
    2-ethylhexyl acetate 27.43
    1,2,4-trichlorobenzene 13.52
    4-methylpyridine 36.19
    dibutyl ether 41.57
    2,6-dimethyl-4-heptanol 17.56
    DEF 57.45
    dimethyl isosorbide 203.35
    tetrachloroethylene 13.95
    eugenol 56.0
    triacetin 75.34
    span 80 70.86
    1,4-butanediol 55.71
    1,1-dichloroethane 14.89
    2-methyl-1-pentanol 35.62
    methyl formate 122.59
    2-methyl-1-butanol 34.83
    n-decane 1.87
    butyronitrile 54.58
    3,7-dimethyl-1-octanol 28.25
    1-chlorooctane 9.58
    1-chlorotetradecane 4.78
    n-nonane 1.35
    undecane 1.52
    tert-butylcyclohexane 0.77
    cyclooctane 0.28
    cyclopentanol 55.52
    tetrahydropyran 127.84
    tert-amyl methyl ether 30.25
    2,5,8-trioxanonane 241.2
    1-hexene 1.74
    2-isopropoxyethanol 134.87
    2,2,2-trifluoroethanol 24.07
    methyl butyrate 54.0

    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