1,3-Benzodioxole

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  • Identifiers

    CAS number
    274-09-9

    Molecular formula
    C7H6O2

    SMILES
    C1OC2=CC=CC=C2O1

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 83.12%
    Phenolic 55.63%
    Spicy 51.56%
    Aromatic 41.05%
    Anisic 38.8%
    Floral 34.22%
    Vanilla 32.33%
    Powdery 31.97%
    Smoky 28.28%
    Animal 28.12%

     

    Flavor
    Sweet 84.06%
    Bitter 60.42%
    Tonka 41.38%
    Powdery 39.61%
    Coconut 38.83%
    Vanilla 37.13%
    Creamy 35.13%
    Woody 35.0%
    Tobacco 32.53%
    Warm 30.31%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    7.32 (neutral)

    Molecular weight
    122.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    171°C

    Flash point

    • 78.11 ˚C est.

  • Synonyms

    • 1,3-BENZODIOXOLE
    • 274-09-9
    • 1,2-Methylenedioxybenzene
    • 1,2-(Methylenedioxy)benzene
    • 1,3-Dioxaindan
    • 2H-1,3-Benzodioxole
    • 3,4-Methylenedioxybenzene
    • Methylenedioxybenzene
    • o-(Methylenedioxy)benzene
    • 1,3-Benzodioxolane
    • Benzene, 1,2-(methylenebis(oxy))-
    • F0XLL582B8
    • NSC-30095
    • DTXSID9051951
    • CHEBI:38732
    • Benzene, 1,2-[methylenebis(oxy)]-
    • RefChem:72468
    • DTXCID2030514
    • 205-992-0
    • methylene dioxybenzene
    • Benzo[d][1,3]dioxole
    • Benzodioxole
    • 1,3-Dioxindan
    • NSC 30095
    • 1.3-benzodioxole
    • MFCD00005818
    • o-Methylenedioxybenzene
    • (Methylenedioxy)benzene
    • Benzene, 1,2-(methylenedioxy)-
    • CHEMBL4757380
    • 1,3-dioxaindane
    • 2H-benzo[d]1,3-dioxolene
    • benzo[1,3]dioxole
    • EINECS 205-992-0
    • benzodioxolan
    • BRN 0115506
    • UNII-F0XLL582B8
    • Benzene, 1,2-methylenedioxy-
    • AI3-30574
    • benzo[1,3]dioxol
    • benzo[1.3]dioxol
    • 1,2-methylenedioxy-benzene
    • EC 205-992-0
    • SCHEMBL3557
    • SCHEMBL4894
    • SCHEMBL8711
    • 1,3-Benzodioxole, 99%
    • SCHEMBL20662
    • 5-19-01-00434 (Beilstein Handbook Reference)
    • SCHEMBL321322
    • SCHEMBL452883
    • ghl.PD_Mitscher_leg0.1027
    • orb3029998
    • SCHEMBL2711379
    • SCHEMBL4424499
    • SCHEMBL5680495
    • SCHEMBL9323402
    • WLN: T56 BO DO CHJ
    • SCHEMBL16861376
    • SCHEMBL17969121
    • SCHEMBL29353984
    • Benzene,2-[methylenebis(oxy)]-
    • NSC30095
    • BDBM50595121
    • SBB059641
    • 2H-BENZO(D)-1,3-DIOXOLANE
    • AKOS000441921
    • CS-W020572
    • EBC-610970
    • FB02566
    • AS-18932
    • DB-027320
    • M0658
    • NS00020781
    • ST51037984
    • EN300-21045
    • D70968
    • F022089
    • Q3544944
    • F1908-0058
    • InChI=1/C7H6O2/c1-2-4-7-6(3-1)8-5-9-7/h1-4H,5H
    • 274-09-9

  • Applications

    1,3-Benzodioxole (CAS 274-09-9) is primarily used as a building block in organic synthesis. In industry, it is commonly evaluated as an intermediate for preparing methylenedioxyphenyl-containing compounds for fragrance and cosmetic applications, and may serve as a precursor in pharmaceutical synthesis to access phenyl or heteroaryl frameworks. In the field of polymers and coatings, it is used as a precursor for functionalized monomers and resin formulations, and may be employed in specialty materials for coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 99.14
    methanol 135.93
    isopropanol 69.09
    water 9.34
    ethyl acetate 112.78
    n-propanol 81.06
    acetone 120.22
    n-butanol 71.48
    acetonitrile 157.04
    DMF 213.46
    toluene 50.28
    isobutanol 62.77
    1,4-dioxane 211.59
    methyl acetate 101.22
    THF 246.13
    2-butanone 91.53
    n-pentanol 69.72
    sec-butanol 66.88
    n-hexane 19.29
    ethylene glycol 60.08
    NMP 169.51
    cyclohexane 23.59
    DMSO 263.26
    n-butyl acetate 59.57
    n-octanol 40.07
    chloroform 279.07
    n-propyl acetate 78.03
    acetic acid 165.47
    dichloromethane 338.27
    cyclohexanone 115.41
    propylene glycol 38.18
    isopropyl acetate 80.12
    DMAc 144.01
    2-ethoxyethanol 160.04
    isopentanol 65.26
    n-heptane 17.9
    ethyl formate 80.39
    1,2-dichloroethane 200.82
    n-hexanol 52.42
    2-methoxyethanol 180.49
    isobutyl acetate 53.02
    tetrachloromethane 69.27
    n-pentyl acetate 51.57
    transcutol 420.61
    n-heptanol 33.68
    ethylbenzene 33.35
    MIBK 73.42
    2-propoxyethanol 109.54
    tert-butanol 90.97
    MTBE 79.04
    2-butoxyethanol 75.04
    propionic acid 87.86
    o-xylene 39.77
    formic acid 125.94
    diethyl ether 127.63
    m-xylene 40.33
    p-xylene 41.35
    chlorobenzene 77.62
    dimethyl carbonate 67.64
    n-octane 9.68
    formamide 204.4
    cyclopentanone 154.65
    2-pentanone 91.43
    anisole 89.54
    cyclopentyl methyl ether 115.0
    gamma-butyrolactone 200.04
    1-methoxy-2-propanol 124.05
    pyridine 151.46
    3-pentanone 79.14
    furfural 189.25
    n-dodecane 8.43
    diethylene glycol 118.97
    diisopropyl ether 49.5
    tert-amyl alcohol 72.42
    acetylacetone 121.88
    n-hexadecane 9.44
    acetophenone 82.48
    methyl propionate 91.25
    isopentyl acetate 56.54
    trichloroethylene 282.47
    n-nonanol 38.76
    cyclohexanol 63.5
    benzyl alcohol 65.86
    2-ethylhexanol 38.74
    isooctanol 33.48
    dipropyl ether 68.38
    1,2-dichlorobenzene 84.64
    ethyl lactate 50.25
    propylene carbonate 102.44
    n-methylformamide 144.56
    2-pentanol 58.4
    n-pentane 20.51
    1-propoxy-2-propanol 75.08
    1-methoxy-2-propyl acetate 81.38
    2-(2-methoxypropoxy) propanol 97.59
    mesitylene 32.54
    ε-caprolactone 106.87
    p-cymene 28.45
    epichlorohydrin 247.72
    1,1,1-trichloroethane 140.55
    2-aminoethanol 81.18
    morpholine-4-carbaldehyde 221.69
    sulfolane 196.16
    2,2,4-trimethylpentane 10.58
    2-methyltetrahydrofuran 162.53
    n-hexyl acetate 67.5
    isooctane 9.51
    2-(2-butoxyethoxy)ethanol 124.65
    sec-butyl acetate 57.55
    tert-butyl acetate 89.45
    decalin 13.97
    glycerin 81.66
    diglyme 246.6
    acrylic acid 96.17
    isopropyl myristate 41.66
    n-butyric acid 95.81
    acetyl acetate 87.04
    di(2-ethylhexyl) phthalate 34.4
    ethyl propionate 78.59
    nitromethane 270.21
    1,2-diethoxyethane 138.57
    benzonitrile 83.29
    trioctyl phosphate 26.46
    1-bromopropane 95.75
    gamma-valerolactone 193.59
    n-decanol 30.72
    triethyl phosphate 44.84
    4-methyl-2-pentanol 41.69
    propionitrile 105.94
    vinylene carbonate 100.92
    1,1,2-trichlorotrifluoroethane 150.68
    DMS 73.97
    cumene 29.73
    2-octanol 28.92
    2-hexanone 72.7
    octyl acetate 43.06
    limonene 35.2
    1,2-dimethoxyethane 216.83
    ethyl orthosilicate 43.6
    tributyl phosphate 35.13
    diacetone alcohol 90.88
    N,N-dimethylaniline 68.6
    acrylonitrile 140.4
    aniline 71.29
    1,3-propanediol 92.95
    bromobenzene 78.84
    dibromomethane 207.99
    1,1,2,2-tetrachloroethane 196.3
    2-methyl-cyclohexyl acetate 54.65
    tetrabutyl urea 46.36
    diisobutyl methanol 34.64
    2-phenylethanol 53.9
    styrene 43.93
    dioctyl adipate 55.32
    dimethyl sulfate 103.38
    ethyl butyrate 68.9
    methyl lactate 57.8
    butyl lactate 40.82
    diethyl carbonate 56.64
    propanediol butyl ether 62.04
    triethyl orthoformate 58.5
    p-tert-butyltoluene 27.01
    methyl 4-tert-butylbenzoate 75.8
    morpholine 196.72
    tert-butylamine 65.05
    n-dodecanol 26.03
    dimethoxymethane 177.33
    ethylene carbonate 84.71
    cyrene 87.99
    2-ethoxyethyl acetate 81.42
    2-ethylhexyl acetate 46.82
    1,2,4-trichlorobenzene 88.2
    4-methylpyridine 104.01
    dibutyl ether 64.8
    2,6-dimethyl-4-heptanol 34.64
    DEF 120.83
    dimethyl isosorbide 152.47
    tetrachloroethylene 157.39
    eugenol 77.29
    triacetin 90.54
    span 80 63.4
    1,4-butanediol 56.61
    1,1-dichloroethane 142.0
    2-methyl-1-pentanol 58.95
    methyl formate 109.25
    2-methyl-1-butanol 60.64
    n-decane 12.63
    butyronitrile 90.0
    3,7-dimethyl-1-octanol 44.4
    1-chlorooctane 33.77
    1-chlorotetradecane 18.01
    n-nonane 12.32
    undecane 9.98
    tert-butylcyclohexane 12.91
    cyclooctane 12.58
    cyclopentanol 81.3
    tetrahydropyran 130.09
    tert-amyl methyl ether 68.27
    2,5,8-trioxanonane 189.07
    1-hexene 43.53
    2-isopropoxyethanol 112.47
    2,2,2-trifluoroethanol 94.8
    methyl butyrate 88.5

    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