5,6-Dihydro-3,6-dimethylbenzofuran-2(4H)-one

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  • Identifiers

    CAS number
    80417-97-6

    Molecular formula
    C10H12O2

    SMILES
    CC1CCC2=C(C(=O)OC2=C1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 73.54%
    Coumarinic 61.12%
    Coconut 56.73%
    Mint 55.18%
    Lactonic 46.34%
    Tobacco 43.82%
    Hay 42.15%
    Caramellic 40.29%
    Spicy 39.57%
    Herbal 39.34%

     

    Flavor
    Coumarin 32.03%
    Minty 30.7%
    Tonka 26.06%
    Celery 23.71%
    Herbal 23.37%
    Coconut 23.22%
    Lovage 22.57%
    Maple 22.54%
    Bitter 22.24%
    Basil 21.8%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    8.31 (weak base)

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    236°C

    Flash point

    • 142.26 ˚C est.

  • Synonyms

    • 80417-97-6
    • HQN74S1YWS
    • 5,6-dihydro-3,6-dimethylbenzofuran-2(4h)-one
    • EINECS 279-462-2
    • p-Mentha-2,4(8)-dien-9,3-olide
    • 5,6-Dihydro-3,6-dimethyl-4H-benzofuran-2-one
    • 2(4H)-Benzofuranone, 5,6-dihydro-3,6-dimethyl-
    • UNII-HQN74S1YWS
    • 5,6-dihydro-3,6-dimethyl-2(4H)-benzofuranone
    • 3,6-dimethyl-5,6-dihydro-4H-1-benzofuran-2-one
    • SCHEMBL3504411
    • FEMA 3755
    • DTXSID50868571
    • CHEBI:180408
    • NS00060234
    • 3,6-dimethyl-5,6-dihydro-4H-1-benzouran-2-one
    • 3,6-Dimethyl-5,6-dihydro-1-benzofuran-2(4H)-one
    • 5,6-Dihydro-3,6-dimethyl-2(4H)-benzofuranone, 9CI
    • 3,6-dimethyl-2,4,5,6-tetrahydro-1-benzofuran-2-one

  • Applications

    5,6-Dihydro-3,6-dimethylbenzofuran-2(4H)-one (CAS 80417-97-6) is primarily encountered as an intermediate and fragrance-building block, and is often evaluated for applications in perfumery and cosmetics where it can contribute to aroma notes or serve as a precursor in fragrance synthesis; it may also be used in household products as a scent ingredient, in coatings and inks as a specialty chemical intermediate, and as a synthetic building block in polymer/plastics chemistry or pharmaceutical research.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 79.81
    methanol 71.99
    isopropanol 93.95
    water 0.4
    ethyl acetate 137.32
    n-propanol 80.43
    acetone 169.98
    n-butanol 81.07
    acetonitrile 148.17
    DMF 389.12
    toluene 156.36
    isobutanol 74.91
    1,4-dioxane 275.88
    methyl acetate 184.1
    THF 244.72
    2-butanone 184.59
    n-pentanol 69.69
    sec-butanol 94.19
    n-hexane 3.41
    ethylene glycol 22.65
    NMP 280.39
    cyclohexane 10.03
    DMSO 141.2
    n-butyl acetate 118.92
    n-octanol 72.78
    chloroform 594.79
    n-propyl acetate 93.46
    acetic acid 97.35
    dichloromethane 537.39
    cyclohexanone 240.61
    propylene glycol 34.93
    isopropyl acetate 93.39
    DMAc 257.56
    2-ethoxyethanol 95.12
    isopentanol 96.37
    n-heptane 4.65
    ethyl formate 111.81
    1,2-dichloroethane 237.29
    n-hexanol 96.54
    2-methoxyethanol 144.97
    isobutyl acetate 66.13
    tetrachloromethane 64.97
    n-pentyl acetate 96.59
    transcutol 352.18
    n-heptanol 59.07
    ethylbenzene 70.88
    MIBK 95.33
    2-propoxyethanol 154.56
    tert-butanol 119.04
    MTBE 87.49
    2-butoxyethanol 105.9
    propionic acid 94.03
    o-xylene 99.2
    formic acid 34.83
    diethyl ether 64.97
    m-xylene 111.84
    p-xylene 103.67
    chlorobenzene 208.38
    dimethyl carbonate 78.72
    n-octane 4.47
    formamide 81.91
    cyclopentanone 251.1
    2-pentanone 117.99
    anisole 146.99
    cyclopentyl methyl ether 98.25
    gamma-butyrolactone 265.58
    1-methoxy-2-propanol 132.95
    pyridine 314.87
    3-pentanone 95.16
    furfural 295.3
    n-dodecane 7.43
    diethylene glycol 128.37
    diisopropyl ether 31.0
    tert-amyl alcohol 97.41
    acetylacetone 153.5
    n-hexadecane 8.8
    acetophenone 148.23
    methyl propionate 119.33
    isopentyl acetate 121.61
    trichloroethylene 537.28
    n-nonanol 66.85
    cyclohexanol 91.8
    benzyl alcohol 129.34
    2-ethylhexanol 63.94
    isooctanol 54.78
    dipropyl ether 38.76
    1,2-dichlorobenzene 184.16
    ethyl lactate 58.72
    propylene carbonate 179.41
    n-methylformamide 135.16
    2-pentanol 62.78
    n-pentane 4.84
    1-propoxy-2-propanol 108.6
    1-methoxy-2-propyl acetate 134.32
    2-(2-methoxypropoxy) propanol 146.99
    mesitylene 65.96
    ε-caprolactone 209.3
    p-cymene 52.58
    epichlorohydrin 313.69
    1,1,1-trichloroethane 247.05
    2-aminoethanol 47.33
    morpholine-4-carbaldehyde 301.86
    sulfolane 243.1
    2,2,4-trimethylpentane 7.01
    2-methyltetrahydrofuran 179.94
    n-hexyl acetate 145.65
    isooctane 6.39
    2-(2-butoxyethoxy)ethanol 178.96
    sec-butyl acetate 71.72
    tert-butyl acetate 99.05
    decalin 10.6
    glycerin 52.8
    diglyme 259.35
    acrylic acid 89.94
    isopropyl myristate 68.88
    n-butyric acid 118.16
    acetyl acetate 105.69
    di(2-ethylhexyl) phthalate 84.95
    ethyl propionate 82.73
    nitromethane 202.39
    1,2-diethoxyethane 116.11
    benzonitrile 221.1
    trioctyl phosphate 55.54
    1-bromopropane 112.6
    gamma-valerolactone 310.42
    n-decanol 54.19
    triethyl phosphate 52.75
    4-methyl-2-pentanol 57.2
    propionitrile 124.39
    vinylene carbonate 200.89
    1,1,2-trichlorotrifluoroethane 186.53
    DMS 142.16
    cumene 52.27
    2-octanol 52.61
    2-hexanone 90.69
    octyl acetate 88.72
    limonene 60.7
    1,2-dimethoxyethane 169.28
    ethyl orthosilicate 49.26
    tributyl phosphate 66.19
    diacetone alcohol 120.02
    N,N-dimethylaniline 93.49
    acrylonitrile 185.47
    aniline 160.0
    1,3-propanediol 77.29
    bromobenzene 231.75
    dibromomethane 306.35
    1,1,2,2-tetrachloroethane 356.57
    2-methyl-cyclohexyl acetate 91.66
    tetrabutyl urea 84.59
    diisobutyl methanol 43.45
    2-phenylethanol 137.78
    styrene 87.05
    dioctyl adipate 93.08
    dimethyl sulfate 108.69
    ethyl butyrate 81.62
    methyl lactate 69.38
    butyl lactate 83.17
    diethyl carbonate 74.57
    propanediol butyl ether 105.36
    triethyl orthoformate 63.4
    p-tert-butyltoluene 49.81
    methyl 4-tert-butylbenzoate 133.75
    morpholine 249.07
    tert-butylamine 73.44
    n-dodecanol 44.13
    dimethoxymethane 162.52
    ethylene carbonate 150.03
    cyrene 128.82
    2-ethoxyethyl acetate 140.51
    2-ethylhexyl acetate 95.42
    1,2,4-trichlorobenzene 215.44
    4-methylpyridine 315.1
    dibutyl ether 57.93
    2,6-dimethyl-4-heptanol 43.45
    DEF 148.09
    dimethyl isosorbide 219.79
    tetrachloroethylene 212.4
    eugenol 148.57
    triacetin 138.45
    span 80 123.17
    1,4-butanediol 43.22
    1,1-dichloroethane 262.99
    2-methyl-1-pentanol 85.57
    methyl formate 114.78
    2-methyl-1-butanol 83.82
    n-decane 9.7
    butyronitrile 128.31
    3,7-dimethyl-1-octanol 77.78
    1-chlorooctane 47.82
    1-chlorotetradecane 24.6
    n-nonane 7.78
    undecane 8.49
    tert-butylcyclohexane 10.12
    cyclooctane 4.29
    cyclopentanol 99.15
    tetrahydropyran 155.24
    tert-amyl methyl ether 65.76
    2,5,8-trioxanonane 223.3
    1-hexene 21.8
    2-isopropoxyethanol 86.77
    2,2,2-trifluoroethanol 54.19
    methyl butyrate 109.24

    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