4-((2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy)-7H-furo(3,2-g)(1)benzopyran-7-one

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  • Identifiers

    CAS number
    21174-75-4

    Molecular formula
    C21H22O4

    SMILES
    CC1=C(CCC(C1)(C)C)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4

    Safety labels

  • Odor profile

    Fragrance
    Fruity 51.58%
    Musk 37.53%
    Sweet 37.01%
    Floral 35.08%
    Powdery 34.83%
    Berry 29.12%
    Animal 27.32%
    Woody 26.49%
    Dry 25.23%
    Amber 24.12%

     

    Flavor
    Bitter 77.33%
    Parsley 21.79%
    Ripe apricot 20.93%
    Red fruit 20.63%
    Cedarleaf 20.54%
    Lovage 20.5%
    Eugenol 20.1%
    Woody 19.79%
    Ethyl benzoate 19.37%
    Naphthalic 19.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.4

    pKa est.
    9.28 (weak base)

    Molecular weight
    338.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    482°C

    Melting point expt.

    • 132 °C

    Flash point

    • 223.93 ˚C est.

  • Synonyms

    • Archangelin
    • 21174-75-4
    • 4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]furo[3,2-g]chromen-7-one
    • DTXSID50175414
    • 4-((2,4,4-Trimethyl-1-cyclohexenyl)methoxy)furo(3,2-g)chromen-7-one
    • 4-((2,4,4-trimethylcyclohexen-1-yl)methoxy)furo(3,2-g)chromen-7-one
    • 5-((2,4,4-trimethylcyclohex-1-en-1-yl)methoxy)-2H-furo(3,2-g)chromen-2-one
    • 5-[(2,4,4-trimethylcyclohex-1-en-1-yl)methoxy]-2H-furo[3,2-g]chromen-2-one
    • RefChem:1069630
    • DTXCID5097905
    • 4-((2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy)-7H-furo(3,2-g)(1)benzopyran-7-one
    • Iselin
    • CHEBI:174542
    • XA163811
    • NS00094716
    • 4-[(2,4,4-trimethylcyclohexen-1-yl)methoxy]uro[3,2-g]chromen-7-one
    • 4-[(2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9CI
    • 4-[(2,4,4-Trimethylcyclohex-1-en-1-yl)methoxy]-7H-furo[3,2-g][1]benzopyran-7-one
    • 21174-75-4

  • Applications

    4-((2,4,4-Trimethyl-1-cyclohexen-1-yl)methoxy)-7H-furo(3,2-g)(1)benzopyran-7-one (CAS 21174-75-4) is regarded as a fragrance-related intermediate that may function as an odorant or fixative in perfumery and cosmetic formulations, and may appear in household fragrance products. In polymer, coatings, and inks, the chromone-based framework can serve as a UV absorber or dye intermediate for specialty pigments and formulations; it is also evaluated as a synthetic intermediate in pharmaceutical and agrochemical research for further functionalization.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 38.08
    methanol 28.71
    isopropanol 26.86
    water 0.01
    ethyl acetate 91.7
    n-propanol 42.32
    acetone 92.48
    n-butanol 36.71
    acetonitrile 35.32
    DMF 201.94
    toluene 56.41
    isobutanol 35.09
    1,4-dioxane 107.1
    methyl acetate 105.91
    THF 218.73
    2-butanone 138.49
    n-pentanol 27.73
    sec-butanol 31.1
    n-hexane 0.84
    ethylene glycol 7.16
    NMP 162.46
    cyclohexane 1.51
    DMSO 112.62
    n-butyl acetate 61.95
    n-octanol 9.78
    chloroform 432.49
    n-propyl acetate 63.47
    acetic acid 87.07
    dichloromethane 385.81
    cyclohexanone 143.66
    propylene glycol 17.53
    isopropyl acetate 67.62
    DMAc 321.54
    2-ethoxyethanol 78.72
    isopentanol 38.19
    n-heptane 0.93
    ethyl formate 41.4
    1,2-dichloroethane 192.43
    n-hexanol 25.06
    2-methoxyethanol 128.14
    isobutyl acetate 54.31
    tetrachloromethane 15.23
    n-pentyl acetate 40.52
    transcutol 458.1
    n-heptanol 14.03
    ethylbenzene 17.93
    MIBK 63.75
    2-propoxyethanol 106.06
    tert-butanol 29.42
    MTBE 41.01
    2-butoxyethanol 56.16
    propionic acid 58.6
    o-xylene 24.45
    formic acid 24.56
    diethyl ether 45.28
    m-xylene 32.79
    p-xylene 25.48
    chlorobenzene 84.68
    dimethyl carbonate 67.41
    n-octane 0.48
    formamide 44.02
    cyclopentanone 161.29
    2-pentanone 92.87
    anisole 60.64
    cyclopentyl methyl ether 80.96
    gamma-butyrolactone 170.32
    1-methoxy-2-propanol 113.66
    pyridine 145.86
    3-pentanone 81.0
    furfural 140.84
    n-dodecane 0.59
    diethylene glycol 74.73
    diisopropyl ether 12.19
    tert-amyl alcohol 31.63
    acetylacetone 116.58
    n-hexadecane 0.71
    acetophenone 70.65
    methyl propionate 103.73
    isopentyl acetate 69.04
    trichloroethylene 469.56
    n-nonanol 11.66
    cyclohexanol 35.0
    benzyl alcohol 57.66
    2-ethylhexanol 17.58
    isooctanol 14.18
    dipropyl ether 20.58
    1,2-dichlorobenzene 72.59
    ethyl lactate 42.11
    propylene carbonate 97.17
    n-methylformamide 68.68
    2-pentanol 23.94
    n-pentane 1.0
    1-propoxy-2-propanol 73.86
    1-methoxy-2-propyl acetate 116.76
    2-(2-methoxypropoxy) propanol 85.61
    mesitylene 14.18
    ε-caprolactone 130.93
    p-cymene 12.39
    epichlorohydrin 308.2
    1,1,1-trichloroethane 110.25
    2-aminoethanol 23.22
    morpholine-4-carbaldehyde 207.08
    sulfolane 160.43
    2,2,4-trimethylpentane 1.44
    2-methyltetrahydrofuran 121.9
    n-hexyl acetate 44.9
    isooctane 1.07
    2-(2-butoxyethoxy)ethanol 108.76
    sec-butyl acetate 52.88
    tert-butyl acetate 67.72
    decalin 1.49
    glycerin 34.4
    diglyme 203.24
    acrylic acid 61.71
    isopropyl myristate 19.29
    n-butyric acid 84.26
    acetyl acetate 63.19
    di(2-ethylhexyl) phthalate 27.94
    ethyl propionate 60.31
    nitromethane 169.72
    1,2-diethoxyethane 92.36
    benzonitrile 60.11
    trioctyl phosphate 15.62
    1-bromopropane 75.42
    gamma-valerolactone 262.96
    n-decanol 8.67
    triethyl phosphate 29.36
    4-methyl-2-pentanol 20.06
    propionitrile 46.86
    vinylene carbonate 102.08
    1,1,2-trichlorotrifluoroethane 182.68
    DMS 85.28
    cumene 12.16
    2-octanol 8.38
    2-hexanone 60.08
    octyl acetate 24.62
    limonene 16.02
    1,2-dimethoxyethane 115.66
    ethyl orthosilicate 27.13
    tributyl phosphate 22.81
    diacetone alcohol 87.35
    N,N-dimethylaniline 37.66
    acrylonitrile 70.42
    aniline 76.68
    1,3-propanediol 44.92
    bromobenzene 84.53
    dibromomethane 196.49
    1,1,2,2-tetrachloroethane 317.16
    2-methyl-cyclohexyl acetate 44.99
    tetrabutyl urea 29.61
    diisobutyl methanol 12.2
    2-phenylethanol 56.5
    styrene 25.98
    dioctyl adipate 36.52
    dimethyl sulfate 105.18
    ethyl butyrate 44.22
    methyl lactate 62.08
    butyl lactate 44.1
    diethyl carbonate 33.88
    propanediol butyl ether 48.94
    triethyl orthoformate 37.04
    p-tert-butyltoluene 11.43
    methyl 4-tert-butylbenzoate 58.01
    morpholine 152.33
    tert-butylamine 14.23
    n-dodecanol 6.45
    dimethoxymethane 144.62
    ethylene carbonate 81.52
    cyrene 68.44
    2-ethoxyethyl acetate 98.93
    2-ethylhexyl acetate 52.79
    1,2,4-trichlorobenzene 100.07
    4-methylpyridine 148.66
    dibutyl ether 16.27
    2,6-dimethyl-4-heptanol 12.2
    DEF 99.92
    dimethyl isosorbide 135.4
    tetrachloroethylene 141.04
    eugenol 60.17
    triacetin 82.22
    span 80 51.09
    1,4-butanediol 15.78
    1,1-dichloroethane 157.15
    2-methyl-1-pentanol 31.21
    methyl formate 50.16
    2-methyl-1-butanol 37.77
    n-decane 0.93
    butyronitrile 42.09
    3,7-dimethyl-1-octanol 16.0
    1-chlorooctane 6.82
    1-chlorotetradecane 3.05
    n-nonane 0.72
    undecane 0.72
    tert-butylcyclohexane 1.41
    cyclooctane 0.6
    cyclopentanol 36.42
    tetrahydropyran 93.48
    tert-amyl methyl ether 36.37
    2,5,8-trioxanonane 136.65
    1-hexene 6.63
    2-isopropoxyethanol 62.16
    2,2,2-trifluoroethanol 34.89
    methyl butyrate 70.84

    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