1,3-Benzodioxol-5-ylmethanediyl diacetate

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  • Identifiers

    CAS number
    6301-72-0

    Molecular formula
    C12H12O6

    SMILES
    CC(=O)OC(C1=CC2=C(C=C1)OCO2)OC(=O)C

  • Odor profile

    Fragrance
    Floral 59.43%
    Odorless 47.02%
    Green 33.33%
    Balsamic 31.94%
    Phenolic 28.8%
    Jasmin 27.95%
    Spicy 26.85%
    Aromatic 26.81%
    Fresh 25.79%
    Sweet 25.78%

     

    Flavor
    Bitter 61.81%
    Sweet 51.97%
    Fruity 47.73%
    Floral 37.88%
    Mild 27.31%
    Powdery 27.01%
    Grape 23.73%
    Creamy 22.03%
    Aniseed 21.45%
    Heliotropin 21.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    7.07 (neutral)

    Molecular weight
    252.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    310°C

    Flash point

    • 158.82 ˚C est.

  • Synonyms

    • 1,3-benzodioxol-5-ylmethanediyl diacetate
    • 6301-72-0
    • DTXSID20285670
    • NSC42597
    • DTXCID40236821
    • NSC-42597

  • Applications

    1,3-Benzodioxol-5-ylmethanediyl diacetate (CAS 6301-72-0) is primarily used as an intermediate in the synthesis of benzodioxole-containing aroma compounds for fragrances and flavors; it often serves as a protected building block in fragrance chemistry, enabling later deprotection to access methylenedioxy-substituted motifs such as piperonal-type structures. The compound may be used in cosmetics and personal care formulations and in household products as a precursor to fragrance ingredients. In industrial manufacturing it serves as a chemical building block for aroma and specialty chemicals; in polymers and coatings it can be employed as a bifunctional linkage unit after deprotection to introduce benzodioxole functionality into resin backbones or additive systems. In pharmaceutical research, it may be evaluated as a synthetic building block for benzodioxole-containing scaffolds. Use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 28.01
    methanol 60.83
    isopropanol 25.34
    water 12.29
    ethyl acetate 64.84
    n-propanol 17.32
    acetone 234.69
    n-butanol 12.67
    acetonitrile 125.98
    DMF 475.27
    toluene 8.82
    isobutanol 15.02
    1,4-dioxane 172.75
    methyl acetate 115.75
    THF 203.44
    2-butanone 82.05
    n-pentanol 14.62
    sec-butanol 21.15
    n-hexane 1.32
    ethylene glycol 30.77
    NMP 413.86
    cyclohexane 1.28
    DMSO 666.25
    n-butyl acetate 30.0
    n-octanol 16.7
    chloroform 87.08
    n-propyl acetate 53.44
    acetic acid 124.85
    dichloromethane 118.68
    cyclohexanone 104.38
    propylene glycol 23.57
    isopropyl acetate 35.21
    DMAc 632.71
    2-ethoxyethanol 105.3
    isopentanol 15.12
    n-heptane 0.91
    ethyl formate 70.96
    1,2-dichloroethane 70.83
    n-hexanol 8.49
    2-methoxyethanol 150.31
    isobutyl acetate 29.97
    tetrachloromethane 5.63
    n-pentyl acetate 18.93
    transcutol 141.83
    n-heptanol 8.79
    ethylbenzene 12.7
    MIBK 31.29
    2-propoxyethanol 69.16
    tert-butanol 41.8
    MTBE 24.98
    2-butoxyethanol 35.73
    propionic acid 51.38
    o-xylene 12.18
    formic acid 145.25
    diethyl ether 26.05
    m-xylene 7.73
    p-xylene 22.55
    chlorobenzene 23.2
    dimethyl carbonate 103.58
    n-octane 0.97
    formamide 308.07
    cyclopentanone 171.53
    2-pentanone 47.49
    anisole 62.47
    cyclopentyl methyl ether 44.67
    gamma-butyrolactone 281.29
    1-methoxy-2-propanol 90.0
    pyridine 88.72
    3-pentanone 46.23
    furfural 232.19
    n-dodecane 1.74
    diethylene glycol 98.48
    diisopropyl ether 7.02
    tert-amyl alcohol 32.29
    acetylacetone 117.4
    n-hexadecane 1.92
    acetophenone 80.47
    methyl propionate 84.59
    isopentyl acetate 28.36
    trichloroethylene 138.37
    n-nonanol 16.96
    cyclohexanol 23.76
    benzyl alcohol 49.11
    2-ethylhexanol 9.68
    isooctanol 9.21
    dipropyl ether 18.4
    1,2-dichlorobenzene 31.04
    ethyl lactate 50.24
    propylene carbonate 116.54
    n-methylformamide 190.89
    2-pentanol 10.4
    n-pentane 0.49
    1-propoxy-2-propanol 42.44
    1-methoxy-2-propyl acetate 53.67
    2-(2-methoxypropoxy) propanol 67.95
    mesitylene 5.73
    ε-caprolactone 99.39
    p-cymene 7.23
    epichlorohydrin 212.5
    1,1,1-trichloroethane 36.68
    2-aminoethanol 31.87
    morpholine-4-carbaldehyde 361.41
    sulfolane 306.12
    2,2,4-trimethylpentane 0.68
    2-methyltetrahydrofuran 78.47
    n-hexyl acetate 32.68
    isooctane 0.36
    2-(2-butoxyethoxy)ethanol 66.47
    sec-butyl acetate 31.59
    tert-butyl acetate 35.13
    decalin 1.85
    glycerin 63.29
    diglyme 139.97
    acrylic acid 68.42
    isopropyl myristate 19.6
    n-butyric acid 39.69
    acetyl acetate 61.61
    di(2-ethylhexyl) phthalate 23.45
    ethyl propionate 57.45
    nitromethane 526.27
    1,2-diethoxyethane 46.62
    benzonitrile 54.71
    trioctyl phosphate 16.19
    1-bromopropane 18.4
    gamma-valerolactone 285.31
    n-decanol 14.27
    triethyl phosphate 31.45
    4-methyl-2-pentanol 8.97
    propionitrile 49.89
    vinylene carbonate 123.26
    1,1,2-trichlorotrifluoroethane 157.63
    DMS 62.07
    cumene 9.67
    2-octanol 8.8
    2-hexanone 47.7
    octyl acetate 23.44
    limonene 8.43
    1,2-dimethoxyethane 231.7
    ethyl orthosilicate 25.62
    tributyl phosphate 22.54
    diacetone alcohol 58.52
    N,N-dimethylaniline 48.82
    acrylonitrile 94.04
    aniline 30.53
    1,3-propanediol 40.59
    bromobenzene 20.79
    dibromomethane 49.44
    1,1,2,2-tetrachloroethane 103.84
    2-methyl-cyclohexyl acetate 32.34
    tetrabutyl urea 37.04
    diisobutyl methanol 8.23
    2-phenylethanol 27.44
    styrene 15.2
    dioctyl adipate 32.77
    dimethyl sulfate 212.73
    ethyl butyrate 36.71
    methyl lactate 76.89
    butyl lactate 25.14
    diethyl carbonate 35.59
    propanediol butyl ether 38.39
    triethyl orthoformate 32.06
    p-tert-butyltoluene 6.31
    methyl 4-tert-butylbenzoate 48.69
    morpholine 141.83
    tert-butylamine 15.15
    n-dodecanol 12.28
    dimethoxymethane 208.0
    ethylene carbonate 99.16
    cyrene 89.78
    2-ethoxyethyl acetate 35.67
    2-ethylhexyl acetate 23.18
    1,2,4-trichlorobenzene 44.02
    4-methylpyridine 91.81
    dibutyl ether 22.92
    2,6-dimethyl-4-heptanol 8.23
    DEF 107.59
    dimethyl isosorbide 105.69
    tetrachloroethylene 48.43
    eugenol 50.88
    triacetin 60.48
    span 80 39.33
    1,4-butanediol 24.77
    1,1-dichloroethane 46.67
    2-methyl-1-pentanol 15.75
    methyl formate 211.77
    2-methyl-1-butanol 13.91
    n-decane 2.45
    butyronitrile 33.42
    3,7-dimethyl-1-octanol 16.62
    1-chlorooctane 9.44
    1-chlorotetradecane 5.67
    n-nonane 2.05
    undecane 2.03
    tert-butylcyclohexane 1.29
    cyclooctane 0.59
    cyclopentanol 32.47
    tetrahydropyran 51.51
    tert-amyl methyl ether 24.27
    2,5,8-trioxanonane 114.38
    1-hexene 5.98
    2-isopropoxyethanol 64.43
    2,2,2-trifluoroethanol 95.4
    methyl butyrate 73.33

    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