1,4-Benzodioxan-2-one

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  • Identifiers

    CAS number
    4385-48-2

    Molecular formula
    C8H6O3

    SMILES
    C1C(=O)OC2=CC=CC=C2O1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 71.1%
    Coumarinic 48.29%
    Sweet 43.88%
    Nutty 38.93%
    Coconut 35.87%
    Spicy 34.92%
    Phenolic 32.57%
    Hay 31.41%
    Herbal 30.91%
    Lactonic 30.18%

     

    Flavor
    Sweet 94.31%
    Tonka 59.92%
    Coconut 58.53%
    Creamy 51.04%
    Tobacco 51.03%
    Caramel 45.45%
    Almond 45.39%
    Herbal 44.88%
    Coumarin 42.19%
    Woody 41.97%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.03 (neutral)

    Molecular weight
    150.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    266°C

    Melting point expt.

    • 55 °C

    Flash point

    • 119.64 ˚C est.

  • Synonyms

    • 2,3-dihydro-1,4-benzodioxin-2-one
    • 4385-48-2
    • Benzo[b][1,4]dioxin-2(3H)-one
    • 1,4-benzodioxin-3-one
    • 1,4-Benzodioxin-2(3H)-one
    • 1,4-Benzodioxan-2-one
    • benzodioxinone
    • MFCD00187272
    • SCHEMBL279547
    • 3-H-benzo-1,4-dioxin-2-one
    • DTXSID40405555
    • CHEBI:178338
    • ULEKGOXADQVOIF-UHFFFAOYSA-N
    • BENZO-1,4-DIOXAN-2-ONE
    • AKOS006228252
    • AS-61487
    • CS-0062232
    • EU-0001646
    • W17423
    • SR-01000401288
    • SR-01000401288-1
    • F8889-4600
    • 651-745-9

  • Applications

    1,4-Benzodioxan-2-one (CAS 4385-48-2) is a versatile organic building block used as an intermediate in pharmaceutical and fine chemical synthesis; it also serves as a precursor to cyclic carbonate monomers and benzodioxan derivatives for polymer and materials chemistry; as a bicyclic lactone scaffold, it supports the synthesis of specialty chemicals for industrial chemistry; in materials research, coatings, and resins, it is used as a building block for developing polymer systems and related formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 53.56
    methanol 106.83
    isopropanol 35.13
    water 4.08
    ethyl acetate 224.24
    n-propanol 34.91
    acetone 466.66
    n-butanol 29.93
    acetonitrile 407.75
    DMF 671.57
    toluene 60.38
    isobutanol 27.44
    1,4-dioxane 460.87
    methyl acetate 315.9
    THF 350.69
    2-butanone 232.64
    n-pentanol 35.51
    sec-butanol 32.24
    n-hexane 6.21
    ethylene glycol 68.09
    NMP 504.02
    cyclohexane 10.11
    DMSO 1260.53
    n-butyl acetate 110.86
    n-octanol 42.44
    chloroform 265.34
    n-propyl acetate 165.0
    acetic acid 168.63
    dichloromethane 504.67
    cyclohexanone 236.92
    propylene glycol 27.23
    isopropyl acetate 111.33
    DMAc 540.08
    2-ethoxyethanol 183.59
    isopentanol 35.43
    n-heptane 10.63
    ethyl formate 168.68
    1,2-dichloroethane 401.57
    n-hexanol 37.77
    2-methoxyethanol 257.58
    isobutyl acetate 81.19
    tetrachloromethane 32.64
    n-pentyl acetate 74.72
    transcutol 622.32
    n-heptanol 26.26
    ethylbenzene 41.54
    MIBK 91.95
    2-propoxyethanol 130.55
    tert-butanol 71.59
    MTBE 87.73
    2-butoxyethanol 77.05
    propionic acid 98.44
    o-xylene 56.2
    formic acid 100.73
    diethyl ether 118.56
    m-xylene 50.35
    p-xylene 62.12
    chlorobenzene 111.98
    dimethyl carbonate 165.27
    n-octane 6.71
    formamide 288.17
    cyclopentanone 371.19
    2-pentanone 151.37
    anisole 144.09
    cyclopentyl methyl ether 126.93
    gamma-butyrolactone 531.62
    1-methoxy-2-propanol 134.82
    pyridine 236.45
    3-pentanone 158.13
    furfural 425.85
    n-dodecane 8.73
    diethylene glycol 179.77
    diisopropyl ether 41.24
    tert-amyl alcohol 55.54
    acetylacetone 322.06
    n-hexadecane 10.01
    acetophenone 152.64
    methyl propionate 195.84
    isopentyl acetate 88.25
    trichloroethylene 530.41
    n-nonanol 38.92
    cyclohexanol 43.3
    benzyl alcohol 83.13
    2-ethylhexanol 36.65
    isooctanol 25.56
    dipropyl ether 67.75
    1,2-dichlorobenzene 122.68
    ethyl lactate 80.48
    propylene carbonate 211.68
    n-methylformamide 301.69
    2-pentanol 26.15
    n-pentane 5.24
    1-propoxy-2-propanol 85.14
    1-methoxy-2-propyl acetate 129.75
    2-(2-methoxypropoxy) propanol 130.43
    mesitylene 38.84
    ε-caprolactone 214.61
    p-cymene 35.33
    epichlorohydrin 561.93
    1,1,1-trichloroethane 182.36
    2-aminoethanol 52.51
    morpholine-4-carbaldehyde 547.64
    sulfolane 604.83
    2,2,4-trimethylpentane 6.32
    2-methyltetrahydrofuran 213.4
    n-hexyl acetate 113.92
    isooctane 5.17
    2-(2-butoxyethoxy)ethanol 163.95
    sec-butyl acetate 93.63
    tert-butyl acetate 116.26
    decalin 11.21
    glycerin 79.28
    diglyme 404.79
    acrylic acid 121.57
    isopropyl myristate 55.11
    n-butyric acid 90.51
    acetyl acetate 183.8
    di(2-ethylhexyl) phthalate 47.51
    ethyl propionate 148.2
    nitromethane 794.91
    1,2-diethoxyethane 193.33
    benzonitrile 149.79
    trioctyl phosphate 37.6
    1-bromopropane 95.24
    gamma-valerolactone 448.5
    n-decanol 33.44
    triethyl phosphate 68.63
    4-methyl-2-pentanol 24.39
    propionitrile 150.91
    vinylene carbonate 201.6
    1,1,2-trichlorotrifluoroethane 243.07
    DMS 187.51
    cumene 33.62
    2-octanol 24.26
    2-hexanone 127.41
    octyl acetate 67.0
    limonene 43.96
    1,2-dimethoxyethane 382.03
    ethyl orthosilicate 59.22
    tributyl phosphate 52.77
    diacetone alcohol 124.26
    N,N-dimethylaniline 93.13
    acrylonitrile 271.85
    aniline 72.33
    1,3-propanediol 70.9
    bromobenzene 121.97
    dibromomethane 229.63
    1,1,2,2-tetrachloroethane 322.62
    2-methyl-cyclohexyl acetate 73.44
    tetrabutyl urea 76.75
    diisobutyl methanol 30.72
    2-phenylethanol 71.27
    styrene 57.55
    dioctyl adipate 85.9
    dimethyl sulfate 335.43
    ethyl butyrate 104.51
    methyl lactate 103.1
    butyl lactate 61.36
    diethyl carbonate 92.89
    propanediol butyl ether 86.57
    triethyl orthoformate 78.21
    p-tert-butyltoluene 33.17
    methyl 4-tert-butylbenzoate 106.77
    morpholine 305.53
    tert-butylamine 37.68
    n-dodecanol 29.1
    dimethoxymethane 333.72
    ethylene carbonate 172.45
    cyrene 129.62
    2-ethoxyethyl acetate 144.12
    2-ethylhexyl acetate 74.67
    1,2,4-trichlorobenzene 142.39
    4-methylpyridine 184.83
    dibutyl ether 73.06
    2,6-dimethyl-4-heptanol 30.72
    DEF 242.53
    dimethyl isosorbide 228.72
    tetrachloroethylene 188.5
    eugenol 105.11
    triacetin 171.52
    span 80 79.42
    1,4-butanediol 45.25
    1,1-dichloroethane 210.54
    2-methyl-1-pentanol 39.25
    methyl formate 346.86
    2-methyl-1-butanol 31.0
    n-decane 11.45
    butyronitrile 101.69
    3,7-dimethyl-1-octanol 45.52
    1-chlorooctane 37.9
    1-chlorotetradecane 22.1
    n-nonane 10.45
    undecane 9.95
    tert-butylcyclohexane 9.71
    cyclooctane 5.71
    cyclopentanol 58.78
    tetrahydropyran 167.17
    tert-amyl methyl ether 72.1
    2,5,8-trioxanonane 272.44
    1-hexene 21.14
    2-isopropoxyethanol 120.68
    2,2,2-trifluoroethanol 114.37
    methyl butyrate 174.24

    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