5-(Diethoxymethyl)-1,3-benzodioxole

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  • Identifiers

    CAS number
    40527-42-2

    Molecular formula
    C12H16O4

    SMILES
    CCOC(C1=CC2=C(C=C1)OCO2)OCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 81.41%
    Floral 78.08%
    Spicy 62.06%
    Vanilla 59.43%
    Anisic 40.79%
    Aromatic 40.09%
    Powdery 38.96%
    Warm 31.99%
    Balsamic 30.84%
    Creamy 28.42%

     

    Flavor
    Bitter 40.95%
    Fruity 36.29%
    Earthy 35.23%
    Floral 32.5%
    Sweet 31.97%
    Green 27.94%
    Musty 27.54%
    Fatty 26.15%
    Creamy 26.12%
    Mushroom 24.67%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.48 (neutral)

    Molecular weight
    224.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    289°C

    Flash point

    • 119.02 ˚C est.

  • Synonyms

    • 40527-42-2
    • 1,3-Benzodioxole, 5-(diethoxymethyl)-
    • Piperonal diethyl acetal
    • 5-(diethoxymethyl)-1,3-benzodioxole
    • Heliotropin DEA
    • Piperonal, diethyl acetal
    • 5-Diethoxymethyl-1,3-benzodioxole
    • EINECS 254-956-0
    • 6QXA88ATN9
    • NSC 20028
    • BRN 0085612
    • AI3-19955
    • NSC-20028
    • DTXSID5068233
    • 2-19-00-00143 (Beilstein Handbook Reference)
    • TOLUENE, .ALPHA.,.ALPHA.-DIETHOXY-3,4-METHYLENEDIOXY-
    • HELIOTROPINE DIETHYL ACETAL
    • 5-Diethoxymethylbenzo[1,3]dioxole
    • heliotropyl diethyl acetal
    • 1, 5-(diethoxymethyl)-
    • UNII-6QXA88ATN9
    • SCHEMBL1358671
    • DTXCID5039773
    • YDQLGNDCYHZHEE-UHFFFAOYSA-N
    • NSC20028
    • MFCD00217005
    • NS00022152
    • TOLUENE, ALPHA,ALPHA-DIETHOXY-3,4-METHYLENEDIOXY-
    • 254-956-0

  • Applications

    5-(Diethoxymethyl)-1,3-benzodioxole (CAS 40527-42-2) is primarily used as an intermediate in organic synthesis for fragrance and flavor ingredient development, serving as a building block for benzodioxole-containing aroma compounds. It also functions as a precursor in the preparation of specialty polymers and coatings, where the rigid aromatic core can influence material properties. In cosmetics and personal care, it may appear as a fragrance-related intermediate or additive in formulation. In household and cleaning products, it can be used as a fragrance component or aroma modifier. It is also evaluated as a synthetic intermediate in pharmaceutical research, depending on regulatory constraints and formulation needs.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 184.28
    methanol 250.77
    isopropanol 135.28
    water 4.37
    ethyl acetate 518.9
    n-propanol 134.52
    acetone 677.82
    n-butanol 143.09
    acetonitrile 723.64
    DMF 861.86
    toluene 124.4
    isobutanol 125.92
    1,4-dioxane 493.23
    methyl acetate 470.99
    THF 573.32
    2-butanone 372.07
    n-pentanol 135.41
    sec-butanol 139.78
    n-hexane 16.71
    ethylene glycol 119.84
    NMP 654.43
    cyclohexane 34.28
    DMSO 1122.62
    n-butyl acetate 323.94
    n-octanol 89.94
    chloroform 1790.58
    n-propyl acetate 392.07
    acetic acid 796.29
    dichloromethane 2075.85
    cyclohexanone 491.19
    propylene glycol 88.57
    isopropyl acetate 312.35
    DMAc 755.18
    2-ethoxyethanol 402.22
    isopentanol 160.82
    n-heptane 14.87
    ethyl formate 365.7
    1,2-dichloroethane 1081.9
    n-hexanol 116.72
    2-methoxyethanol 458.2
    isobutyl acetate 237.02
    tetrachloromethane 230.22
    n-pentyl acetate 196.6
    transcutol 832.31
    n-heptanol 71.52
    ethylbenzene 104.64
    MIBK 204.83
    2-propoxyethanol 289.59
    tert-butanol 221.67
    MTBE 222.13
    2-butoxyethanol 190.54
    propionic acid 329.25
    o-xylene 111.89
    formic acid 372.33
    diethyl ether 258.62
    m-xylene 101.44
    p-xylene 159.36
    chlorobenzene 367.84
    dimethyl carbonate 324.29
    n-octane 10.91
    formamide 634.6
    cyclopentanone 614.33
    2-pentanone 304.85
    anisole 288.57
    cyclopentyl methyl ether 256.11
    gamma-butyrolactone 895.6
    1-methoxy-2-propanol 300.76
    pyridine 512.98
    3-pentanone 271.81
    furfural 858.24
    n-dodecane 13.23
    diethylene glycol 307.66
    diisopropyl ether 90.4
    tert-amyl alcohol 206.77
    acetylacetone 606.13
    n-hexadecane 15.18
    acetophenone 336.34
    methyl propionate 374.98
    isopentyl acetate 274.78
    trichloroethylene 1936.08
    n-nonanol 83.0
    cyclohexanol 177.61
    benzyl alcohol 223.04
    2-ethylhexanol 101.47
    isooctanol 72.67
    dipropyl ether 126.36
    1,2-dichlorobenzene 409.11
    ethyl lactate 196.05
    propylene carbonate 573.07
    n-methylformamide 469.79
    2-pentanol 114.95
    n-pentane 14.39
    1-propoxy-2-propanol 196.65
    1-methoxy-2-propyl acetate 298.42
    2-(2-methoxypropoxy) propanol 245.81
    mesitylene 68.8
    ε-caprolactone 484.11
    p-cymene 78.19
    epichlorohydrin 928.88
    1,1,1-trichloroethane 760.41
    2-aminoethanol 150.53
    morpholine-4-carbaldehyde 699.71
    sulfolane 957.96
    2,2,4-trimethylpentane 18.01
    2-methyltetrahydrofuran 375.22
    n-hexyl acetate 245.09
    isooctane 10.73
    2-(2-butoxyethoxy)ethanol 271.4
    sec-butyl acetate 241.88
    tert-butyl acetate 298.99
    decalin 28.39
    glycerin 206.55
    diglyme 629.76
    acrylic acid 407.12
    isopropyl myristate 112.75
    n-butyric acid 415.06
    acetyl acetate 555.58
    di(2-ethylhexyl) phthalate 117.24
    ethyl propionate 308.67
    nitromethane 1572.09
    1,2-diethoxyethane 311.02
    benzonitrile 366.56
    trioctyl phosphate 85.99
    1-bromopropane 360.87
    gamma-valerolactone 705.75
    n-decanol 66.04
    triethyl phosphate 170.71
    4-methyl-2-pentanol 84.92
    propionitrile 346.19
    vinylene carbonate 597.85
    1,1,2-trichlorotrifluoroethane 702.38
    DMS 327.85
    cumene 80.08
    2-octanol 61.14
    2-hexanone 256.08
    octyl acetate 139.46
    limonene 99.93
    1,2-dimethoxyethane 625.85
    ethyl orthosilicate 148.69
    tributyl phosphate 125.64
    diacetone alcohol 258.15
    N,N-dimethylaniline 185.74
    acrylonitrile 539.59
    aniline 217.96
    1,3-propanediol 214.85
    bromobenzene 424.9
    dibromomethane 1079.45
    1,1,2,2-tetrachloroethane 1273.03
    2-methyl-cyclohexyl acetate 200.16
    tetrabutyl urea 144.38
    diisobutyl methanol 67.57
    2-phenylethanol 180.72
    styrene 150.22
    dioctyl adipate 184.11
    dimethyl sulfate 532.07
    ethyl butyrate 248.06
    methyl lactate 227.61
    butyl lactate 164.83
    diethyl carbonate 233.62
    propanediol butyl ether 173.23
    triethyl orthoformate 188.03
    p-tert-butyltoluene 70.97
    methyl 4-tert-butylbenzoate 237.92
    morpholine 456.71
    tert-butylamine 137.36
    n-dodecanol 56.06
    dimethoxymethane 463.61
    ethylene carbonate 494.25
    cyrene 265.37
    2-ethoxyethyl acetate 288.69
    2-ethylhexyl acetate 224.02
    1,2,4-trichlorobenzene 471.38
    4-methylpyridine 436.26
    dibutyl ether 138.77
    2,6-dimethyl-4-heptanol 67.57
    DEF 439.21
    dimethyl isosorbide 391.63
    tetrachloroethylene 843.18
    eugenol 230.49
    triacetin 349.53
    span 80 166.0
    1,4-butanediol 131.71
    1,1-dichloroethane 779.82
    2-methyl-1-pentanol 152.48
    methyl formate 469.21
    2-methyl-1-butanol 154.6
    n-decane 19.83
    butyronitrile 305.84
    3,7-dimethyl-1-octanol 101.99
    1-chlorooctane 87.71
    1-chlorotetradecane 42.84
    n-nonane 18.01
    undecane 15.37
    tert-butylcyclohexane 22.5
    cyclooctane 13.8
    cyclopentanol 181.18
    tetrahydropyran 314.03
    tert-amyl methyl ether 186.19
    2,5,8-trioxanonane 420.21
    1-hexene 70.71
    2-isopropoxyethanol 268.38
    2,2,2-trifluoroethanol 455.06
    methyl butyrate 399.37

    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