1,2-Bis(1,3-benzodioxol-5-yl)-2-hydroxyethanone

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  • Identifiers

    CAS number
    4720-82-5

    Molecular formula
    C16H12O6

    SMILES
    C1OC2=C(O1)C=C(C=C2)C(C(=O)C3=CC4=C(C=C3)OCO4)O

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Sweet 52.44%
    Vanilla 49.79%
    Floral 40.96%
    Powdery 39.55%
    Balsamic 38.9%
    Spicy 37.66%
    Creamy 33.55%
    Odorless 27.4%
    Aromatic 24.95%
    Phenolic 22.69%

     

    Flavor
    Bitter 90.47%
    Bland 28.5%
    Odorless 23.11%
    Sweet-like 21.36%
    Parsley 18.3%
    Lovage 17.95%
    Cedarleaf 17.6%
    Eugenol 17.26%
    Tarragon 17.13%
    Aniseed 17.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    5.98 (weak acid)

    Molecular weight
    300.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    493°C

    Flash point

    • 205.44 ˚C est.

  • Synonyms

    • 1,2-Bis(1,3-benzodioxol-5-yl)-2-hydroxyethanone
    • DTXSID001243508
    • 5-(2-(1,3-BENZODIOXOL-5-YL)-2-(HYDROXY)ACETYL)-1,3-BENZODIOXOLE
    • RefChem:411327
    • DTXCID301674380
    • 664-102-2
    • Piperoin
    • 4720-82-5
    • Piperonyloin
    • 1,2-Bis(benzo[d][1,3]dioxol-5-yl)-2-hydroxyethanone
    • Ethanone,2-bis(1,3-benzodioxol-5-yl)-2-hydroxy-
    • BRN 0327019
    • AI3-03738
    • NSC39453
    • Ethanone, 1,2-bis(1,3-benzodioxol-5-yl)-2-hydroxy-
    • 3,4:3',4'-Bis(methylenedioxy)benzoin
    • SCHEMBL67645
    • 5-19-12-00046 (Beilstein Handbook Reference)
    • Bis(3,4-methylenedioxy)benzoin
    • 1,2-bis(2H-1,3-benzodioxol-5-yl)-2-hydroxyethan-1-one
    • NSC40921
    • NSC 39453
    • NSC 40921
    • NSC-39453
    • NSC-40921
    • SBB008083
    • AKOS025116664
    • DB-051434
    • P1046
    • ST50411133
    • G77619
    • 1,2-di(2H-benzo[3,4-d]1,3-dioxolan-5-yl)-2-hydroxyethan-1-one
    • 1-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-2-(2H-benzo[d]1,3-dioxolan-5-yl)-2-hydrox yethan-1-one
    • 4720-82-5

  • Applications

    1,2-Bis(1,3-benzodioxol-5-yl)-2-hydroxyethanone (CAS 4720-82-5) is primarily used as a synthetic intermediate with potential applications across fragrance chemistry and related aroma development; it may serve as a building block for aromatic fragrance compounds in perfumery and personal care formulations; it can be evaluated as a precursor in pharmaceutical research for organic synthesis; it may function as a starting material in polymer and specialty resin synthesis for coatings and adhesives; and it can be considered in coatings/inks formulations as an aromatic intermediate in resin systems; use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.78
    methanol 3.54
    isopropanol 3.58
    water 0.32
    ethyl acetate 11.95
    n-propanol 3.33
    acetone 17.61
    n-butanol 3.41
    acetonitrile 17.68
    DMF 54.02
    toluene 1.97
    isobutanol 2.15
    1,4-dioxane 29.84
    methyl acetate 13.08
    THF 52.25
    2-butanone 14.0
    n-pentanol 2.82
    sec-butanol 4.09
    n-hexane 0.1
    ethylene glycol 10.04
    NMP 18.69
    cyclohexane 0.3
    DMSO 93.81
    n-butyl acetate 4.58
    n-octanol 3.77
    chloroform 6.78
    n-propyl acetate 6.99
    acetic acid 22.7
    dichloromethane 8.0
    cyclohexanone 14.15
    propylene glycol 6.1
    isopropyl acetate 10.76
    DMAc 73.03
    2-ethoxyethanol 30.44
    isopentanol 3.97
    n-heptane 0.37
    ethyl formate 6.96
    1,2-dichloroethane 6.3
    n-hexanol 2.43
    2-methoxyethanol 44.22
    isobutyl acetate 3.62
    tetrachloromethane 0.86
    n-pentyl acetate 6.21
    transcutol 85.42
    n-heptanol 3.67
    ethylbenzene 1.3
    MIBK 8.62
    2-propoxyethanol 23.1
    tert-butanol 5.74
    MTBE 4.46
    2-butoxyethanol 15.49
    propionic acid 9.0
    o-xylene 2.0
    formic acid 20.28
    diethyl ether 6.98
    m-xylene 1.49
    p-xylene 1.59
    chlorobenzene 1.82
    dimethyl carbonate 19.78
    n-octane 0.31
    formamide 56.91
    cyclopentanone 23.37
    2-pentanone 10.95
    anisole 8.25
    cyclopentyl methyl ether 10.81
    gamma-butyrolactone 29.18
    1-methoxy-2-propanol 35.05
    pyridine 15.74
    3-pentanone 10.4
    furfural 24.91
    n-dodecane 0.35
    diethylene glycol 31.89
    diisopropyl ether 2.79
    tert-amyl alcohol 5.61
    acetylacetone 29.08
    n-hexadecane 0.42
    acetophenone 9.79
    methyl propionate 14.43
    isopentyl acetate 5.22
    trichloroethylene 14.84
    n-nonanol 4.6
    cyclohexanol 5.13
    benzyl alcohol 7.26
    2-ethylhexanol 2.48
    isooctanol 3.45
    dipropyl ether 6.55
    1,2-dichlorobenzene 2.67
    ethyl lactate 9.38
    propylene carbonate 10.12
    n-methylformamide 24.7
    2-pentanol 3.56
    n-pentane 0.11
    1-propoxy-2-propanol 16.03
    1-methoxy-2-propyl acetate 16.54
    2-(2-methoxypropoxy) propanol 24.7
    mesitylene 1.17
    ε-caprolactone 13.3
    p-cymene 1.62
    epichlorohydrin 32.27
    1,1,1-trichloroethane 3.53
    2-aminoethanol 9.08
    morpholine-4-carbaldehyde 52.48
    sulfolane 35.96
    2,2,4-trimethylpentane 0.15
    2-methyltetrahydrofuran 12.48
    n-hexyl acetate 7.88
    isooctane 0.11
    2-(2-butoxyethoxy)ethanol 28.96
    sec-butyl acetate 5.38
    tert-butyl acetate 12.7
    decalin 0.25
    glycerin 26.06
    diglyme 65.45
    acrylic acid 12.89
    isopropyl myristate 5.35
    n-butyric acid 10.1
    acetyl acetate 14.26
    di(2-ethylhexyl) phthalate 5.09
    ethyl propionate 9.35
    nitromethane 80.84
    1,2-diethoxyethane 19.09
    benzonitrile 6.85
    trioctyl phosphate 3.75
    1-bromopropane 1.69
    gamma-valerolactone 41.94
    n-decanol 3.65
    triethyl phosphate 6.33
    4-methyl-2-pentanol 2.95
    propionitrile 9.78
    vinylene carbonate 11.68
    1,1,2-trichlorotrifluoroethane 32.6
    DMS 10.45
    cumene 1.02
    2-octanol 2.93
    2-hexanone 6.69
    octyl acetate 5.9
    limonene 2.01
    1,2-dimethoxyethane 46.98
    ethyl orthosilicate 5.96
    tributyl phosphate 4.53
    diacetone alcohol 21.3
    N,N-dimethylaniline 6.45
    acrylonitrile 18.36
    aniline 5.43
    1,3-propanediol 14.73
    bromobenzene 1.7
    dibromomethane 3.26
    1,1,2,2-tetrachloroethane 10.47
    2-methyl-cyclohexyl acetate 6.38
    tetrabutyl urea 8.72
    diisobutyl methanol 2.9
    2-phenylethanol 6.27
    styrene 1.5
    dioctyl adipate 8.69
    dimethyl sulfate 31.65
    ethyl butyrate 7.43
    methyl lactate 18.36
    butyl lactate 7.64
    diethyl carbonate 6.57
    propanediol butyl ether 12.11
    triethyl orthoformate 8.73
    p-tert-butyltoluene 1.51
    methyl 4-tert-butylbenzoate 12.94
    morpholine 31.1
    tert-butylamine 2.04
    n-dodecanol 3.09
    dimethoxymethane 54.08
    ethylene carbonate 9.61
    cyrene 21.25
    2-ethoxyethyl acetate 13.0
    2-ethylhexyl acetate 3.68
    1,2,4-trichlorobenzene 4.09
    4-methylpyridine 8.57
    dibutyl ether 7.18
    2,6-dimethyl-4-heptanol 2.9
    DEF 23.19
    dimethyl isosorbide 34.23
    tetrachloroethylene 6.71
    eugenol 15.17
    triacetin 18.63
    span 80 13.54
    1,4-butanediol 7.12
    1,1-dichloroethane 3.15
    2-methyl-1-pentanol 3.09
    methyl formate 18.59
    2-methyl-1-butanol 3.34
    n-decane 0.62
    butyronitrile 6.4
    3,7-dimethyl-1-octanol 4.05
    1-chlorooctane 1.93
    1-chlorotetradecane 1.07
    n-nonane 0.49
    undecane 0.44
    tert-butylcyclohexane 0.16
    cyclooctane 0.2
    cyclopentanol 5.88
    tetrahydropyran 11.8
    tert-amyl methyl ether 5.24
    2,5,8-trioxanonane 50.63
    1-hexene 0.42
    2-isopropoxyethanol 17.61
    2,2,2-trifluoroethanol 16.28
    methyl butyrate 9.26

    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