3,4-dihydro-2H-1,5-benzodioxepine

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  • Identifiers

    CAS number
    7216-18-4

    Molecular formula
    C9H10O2

    SMILES
    C1COC2=CC=CC=C2OC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 88.62%
    Phenolic 46.22%
    Aromatic 42.86%
    Anisic 41.69%
    Spicy 36.45%
    Powdery 34.8%
    Vanilla 33.3%
    Animal 32.46%
    Floral 32.27%
    Coumarinic 28.65%

     

    Flavor
    Sweet 82.26%
    Bitter 45.36%
    Coconut 38.93%
    Powdery 38.86%
    Tonka 36.84%
    Creamy 34.26%
    Vanilla 33.69%
    Tobacco 32.51%
    Warm 30.68%
    Caramel 29.93%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    7.13 (neutral)

    Molecular weight
    150.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    251°C

    Flash point

    • 98.41 ˚C est.

  • Synonyms

    • 7216-18-4
    • 3,4-Dihydro-2H-1,5-benzodioxepine
    • 3,4-Dihydro-2H-benzo[b][1,4]dioxepine
    • 3,4-dihydro-2h-1,5-benzodioxepin
    • 2H-1,5-Benzodioxepin, 3,4-dihydro-
    • 1,2-TRIMETHYLENEDIOXYBENZENE
    • Pyrocatechol trimethylene ether
    • MFCD01333457
    • BRN 0128377
    • 3,4-Dihydro-2H-1,4-benzodioxepin
    • 1,5-BENZODIOXEPANE
    • SCHEMBL9351
    • 5-19-01-00450 (Beilstein Handbook Reference)
    • SCHEMBL4506587
    • DTXSID20222500
    • HMS1718J12
    • HAA21618
    • AKOS000121570
    • 3,4-Dihydro-2H-1,5-benzodioxepine #
    • AS-31223
    • SY003809
    • CS-0186735
    • EN300-17581
    • 3 pound not4-Dihydro-2H-1 pound not5-benzodioxepine
    • Z56963396
    • F3284-8044
    • 855-642-1

  • Applications

    3,4-dihydro-2H-1,5-benzodioxepine (CAS 7216-18-4) is primarily viewed as a synthetic intermediate and building block in organic synthesis. In real-world applications, it may be used as a precursor for assembling more complex heterocycles in pharmaceutical and agrochemical R&D; it may serve as a scaffold in fragrance chemistry to generate odor-active derivatives; it can act as a reactive building block in polymer or coatings research for specialty materials; and it is encountered as a research reagent or intermediate in method development and catalysis studies.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 238.8
    methanol 388.12
    isopropanol 173.15
    water 8.77
    ethyl acetate 682.65
    n-propanol 202.61
    acetone 1055.2
    n-butanol 181.33
    acetonitrile 814.23
    DMF 1278.0
    toluene 297.22
    isobutanol 164.29
    1,4-dioxane 1241.99
    methyl acetate 692.27
    THF 1125.77
    2-butanone 656.7
    n-pentanol 183.14
    sec-butanol 171.72
    n-hexane 86.62
    ethylene glycol 171.99
    NMP 1269.95
    cyclohexane 157.59
    DMSO 1770.38
    n-butyl acetate 445.95
    n-octanol 162.32
    chloroform 2377.61
    n-propyl acetate 560.55
    acetic acid 632.19
    dichloromethane 2989.69
    cyclohexanone 987.42
    propylene glycol 103.01
    isopropyl acetate 368.45
    DMAc 897.56
    2-ethoxyethanol 474.68
    isopentanol 165.07
    n-heptane 82.08
    ethyl formate 535.69
    1,2-dichloroethane 1756.17
    n-hexanol 168.67
    2-methoxyethanol 589.99
    isobutyl acetate 335.6
    tetrachloromethane 512.94
    n-pentyl acetate 295.98
    transcutol 1026.12
    n-heptanol 117.65
    ethylbenzene 196.64
    MIBK 297.74
    2-propoxyethanol 370.47
    tert-butanol 230.56
    MTBE 298.19
    2-butoxyethanol 252.64
    propionic acid 417.22
    o-xylene 211.85
    formic acid 294.31
    diethyl ether 444.12
    m-xylene 188.39
    p-xylene 295.04
    chlorobenzene 639.16
    dimethyl carbonate 415.37
    n-octane 45.66
    formamide 496.56
    cyclopentanone 1306.34
    2-pentanone 525.34
    anisole 456.04
    cyclopentyl methyl ether 534.03
    gamma-butyrolactone 1561.52
    1-methoxy-2-propanol 378.12
    pyridine 951.73
    3-pentanone 514.98
    furfural 1287.72
    n-dodecane 39.58
    diethylene glycol 392.72
    diisopropyl ether 166.87
    tert-amyl alcohol 200.61
    acetylacetone 797.55
    n-hexadecane 45.03
    acetophenone 471.87
    methyl propionate 565.05
    isopentyl acetate 340.03
    trichloroethylene 2787.69
    n-nonanol 141.45
    cyclohexanol 256.52
    benzyl alcohol 313.21
    2-ethylhexanol 144.65
    isooctanol 110.38
    dipropyl ether 307.39
    1,2-dichlorobenzene 673.6
    ethyl lactate 248.65
    propylene carbonate 795.58
    n-methylformamide 670.58
    2-pentanol 139.22
    n-pentane 68.28
    1-propoxy-2-propanol 258.94
    1-methoxy-2-propyl acetate 370.06
    2-(2-methoxypropoxy) propanol 261.88
    mesitylene 155.53
    ε-caprolactone 798.18
    p-cymene 134.31
    epichlorohydrin 1478.82
    1,1,1-trichloroethane 1218.56
    2-aminoethanol 180.93
    morpholine-4-carbaldehyde 1170.74
    sulfolane 1875.14
    2,2,4-trimethylpentane 44.11
    2-methyltetrahydrofuran 742.18
    n-hexyl acetate 398.41
    isooctane 35.1
    2-(2-butoxyethoxy)ethanol 342.85
    sec-butyl acetate 312.26
    tert-butyl acetate 361.27
    decalin 88.12
    glycerin 228.53
    diglyme 855.97
    acrylic acid 479.91
    isopropyl myristate 178.2
    n-butyric acid 459.91
    acetyl acetate 573.48
    di(2-ethylhexyl) phthalate 144.66
    ethyl propionate 476.72
    nitromethane 1482.49
    1,2-diethoxyethane 484.43
    benzonitrile 546.52
    trioctyl phosphate 120.68
    1-bromopropane 629.8
    gamma-valerolactone 1346.65
    n-decanol 112.22
    triethyl phosphate 220.02
    4-methyl-2-pentanol 98.21
    propionitrile 507.64
    vinylene carbonate 843.86
    1,1,2-trichlorotrifluoroethane 938.77
    DMS 463.75
    cumene 148.96
    2-octanol 105.06
    2-hexanone 467.59
    octyl acetate 211.56
    limonene 178.46
    1,2-dimethoxyethane 1005.89
    ethyl orthosilicate 198.08
    tributyl phosphate 159.14
    diacetone alcohol 311.84
    N,N-dimethylaniline 304.89
    acrylonitrile 735.43
    aniline 314.2
    1,3-propanediol 249.03
    bromobenzene 770.67
    dibromomethane 1721.9
    1,1,2,2-tetrachloroethane 1888.03
    2-methyl-cyclohexyl acetate 255.92
    tetrabutyl urea 204.25
    diisobutyl methanol 112.29
    2-phenylethanol 234.1
    styrene 294.32
    dioctyl adipate 251.9
    dimethyl sulfate 746.09
    ethyl butyrate 381.37
    methyl lactate 272.48
    butyl lactate 205.0
    diethyl carbonate 315.02
    propanediol butyl ether 225.31
    triethyl orthoformate 264.76
    p-tert-butyltoluene 127.02
    methyl 4-tert-butylbenzoate 304.43
    morpholine 873.24
    tert-butylamine 154.53
    n-dodecanol 95.52
    dimethoxymethane 737.8
    ethylene carbonate 701.64
    cyrene 337.5
    2-ethoxyethyl acetate 408.05
    2-ethylhexyl acetate 293.53
    1,2,4-trichlorobenzene 720.88
    4-methylpyridine 731.18
    dibutyl ether 276.82
    2,6-dimethyl-4-heptanol 112.29
    DEF 687.44
    dimethyl isosorbide 485.5
    tetrachloroethylene 1399.56
    eugenol 294.87
    triacetin 431.54
    span 80 209.22
    1,4-butanediol 167.78
    1,1-dichloroethane 1139.72
    2-methyl-1-pentanol 169.86
    methyl formate 687.32
    2-methyl-1-butanol 162.6
    n-decane 58.41
    butyronitrile 438.17
    3,7-dimethyl-1-octanol 140.9
    1-chlorooctane 184.45
    1-chlorotetradecane 92.25
    n-nonane 61.21
    undecane 46.28
    tert-butylcyclohexane 72.57
    cyclooctane 74.57
    cyclopentanol 318.76
    tetrahydropyran 711.75
    tert-amyl methyl ether 242.33
    2,5,8-trioxanonane 544.06
    1-hexene 188.64
    2-isopropoxyethanol 328.53
    2,2,2-trifluoroethanol 362.1
    methyl butyrate 625.13

    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