4-(3,4-Methylenedioxyphenyl)-2-butanone

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  • Identifiers

    CAS number
    55418-52-5

    Molecular formula
    C11H12O3

    SMILES
    CC(=O)CCC1=CC2=C(C=C1)OCO2

  • Odor profile

    Floral 86.05%
    Fruity 81.56%
    Sweet 76.75%
    Woody 61.68%
    Berry 58.08%
    Powdery 52.11%
    Raspberry 49.2%
    Balsamic 41.89%
    Vanilla 41.13%
    Spicy 40.36%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    Molecular weight
    192.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 55 °C

    Boiling point

    • 176.00 °C. @ 17.00 mm Hg

    Flash point est.
    133.03 ˚C

    Solubility expt.

    • Soluble in oils; insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • PIPERONYL ACETONE
    • 55418-52-5
    • Piperonylacetone
    • 4-(3,4-Methylenedioxyphenyl)-2-butanone
    • 4-(1,3-Benzodioxol-5-yl)butan-2-one
    • 4-(1,3-Benzodioxol-5-yl)-2-butanone
    • 2-Butanone, 4-(1,3-benzodioxol-5-yl)-
    • FEMA No. 2701
    • 3,4-Methylenedioxybenzylacetone
    • DTXSID0047161
    • 081VVC9H34
    • 4-(Benzo[d][1,3]dioxol-5-yl)butan-2-one
    • NSC-405365
    • DTXCID8027161
    • 4-(3,4-Methylenedioxy)phenyl-2-butanone
    • 4-(2H-1,3-benzodioxol-5-yl)butan-2-one
    • 2-BUTANONE, 4-(1,3-BENZODIOXOL-5-YL)
    • 4-(3,4-METHYLENEDIOXYPHENYL)-2-BUTANONE [FHFI]
    • 2-Butanone, 4-[1,3-benzodioxol-5-yl]-
    • UNII-081VVC9H34
    • Heliotropylacetone
    • MFCD00016910
    • SCHEMBL7406
    • CHEMBL3184992
    • FEMA 2701
    • CHEBI:173930
    • 2-Butanone,3-benzodioxol-5-yl)-
    • ALBB-023550
    • Tox21_302658
    • NSC405365
    • s6139
    • STK735570
    • AKOS001021134
    • HY-W027872
    • 4-(1,3-dioxaindan-5-yl)butan-2-one
    • s11734
    • NCGC00256806-01
    • AS-15349
    • 4-(1,3-Benzodioxol-5-yl)-2-butanone #
    • CAS-55418-52-5
    • DB-052726
    • CS-0071896
    • NS00013158
    • 4-[3,4-(methylenedioxy) phenyl]butan-2-one
    • EN300-01368
    • 4-(3,4-Methylenedioxyphenyl)-2-butanone, 9CI
    • A830635
    • SR-01000523985
    • 4-(3,4-Methylenedioxyphenyl)-2-butanone, >=99%
    • SR-01000523985-1
    • Q27236344
    • Z56795046
    • 259-630-1

  • Applications

    4-(3,4-Methylenedioxyphenyl)-2-butanone (CAS 55418-52-5) is used mainly as a fragrance ingredient and intermediate, valued for imparting warm, sweet, slightly balsamic–woody nuances that deepen floral, vanilla, and fruity accords and improve diffusion and substantivity; it also serves as a versatile benzodioxole building block in organic synthesis for pharmaceutical and agrochemical research, cosmetic–fragrance intermediates, functional additives and materials, and is often employed as an analytical/reference standard and as a probe in structure–odor studies, as well as in reduction–oxidation, condensation, and coupling transformations to expand application-oriented chemical space.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 236.56
    methanol 328.33
    isopropanol 200.76
    water 3.59
    ethyl acetate 241.92
    n-propanol 156.56
    acetone 308.78
    n-butanol 107.03
    acetonitrile 367.28
    DMF 431.89
    toluene 40.45
    isobutanol 105.85
    1,4-dioxane 580.7
    methyl acetate 318.75
    THF 239.68
    2-butanone 209.13
    n-pentanol 100.03
    sec-butanol 134.44
    n-hexane 1.12
    ethylene glycol 251.78
    NMP 135.82
    cyclohexane 1.96
    DMSO 512.27
    n-butyl acetate 77.3
    n-octanol 49.09
    chloroform 374.04
    n-propyl acetate 119.31
    acetic acid 269.8
    dichloromethane 367.18
    cyclohexanone 142.04
    propylene glycol 283.21
    isopropyl acetate 105.62
    DMAc 461.62
    2-ethoxyethanol 448.9
    isopentanol 92.79
    n-heptane 1.84
    ethyl formate 149.49
    1,2-dichloroethane 193.04
    n-hexanol 70.6
    2-methoxyethanol 632.02
    isobutyl acetate 76.83
    tetrachloromethane 21.24
    n-pentyl acetate 46.81
    transcutol 859.63
    n-heptanol 36.24
    ethylbenzene 30.29
    MIBK 78.47
    2-propoxyethanol 260.55
    tert-butanol 259.66
    MTBE 96.57
    2-butoxyethanol 115.29
    propionic acid 183.23
    o-xylene 32.69
    formic acid 219.02
    diethyl ether 92.91
    m-xylene 33.31
    p-xylene 43.35
    chlorobenzene 73.19
    dimethyl carbonate 120.53
    n-octane 1.95
    formamide 417.51
    cyclopentanone 161.5
    2-pentanone 115.55
    anisole 147.13
    cyclopentyl methyl ether 75.91
    gamma-butyrolactone 223.99
    1-methoxy-2-propanol 426.41
    pyridine 212.13
    3-pentanone 89.99
    furfural 280.2
    n-dodecane 3.72
    diethylene glycol 423.92
    diisopropyl ether 21.7
    tert-amyl alcohol 150.9
    acetylacetone 204.88
    n-hexadecane 4.13
    acetophenone 125.39
    methyl propionate 193.31
    isopentyl acetate 74.56
    trichloroethylene 369.91
    n-nonanol 45.78
    cyclohexanol 76.85
    benzyl alcohol 138.19
    2-ethylhexanol 39.31
    isooctanol 33.52
    dipropyl ether 35.84
    1,2-dichlorobenzene 77.05
    ethyl lactate 102.76
    propylene carbonate 133.57
    n-methylformamide 294.49
    2-pentanol 70.47
    n-pentane 0.82
    1-propoxy-2-propanol 143.07
    1-methoxy-2-propyl acetate 141.09
    2-(2-methoxypropoxy) propanol 164.88
    mesitylene 19.11
    ε-caprolactone 145.7
    p-cymene 20.69
    epichlorohydrin 334.78
    1,1,1-trichloroethane 125.42
    2-aminoethanol 282.92
    morpholine-4-carbaldehyde 387.58
    sulfolane 194.61
    2,2,4-trimethylpentane 2.02
    2-methyltetrahydrofuran 137.89
    n-hexyl acetate 82.88
    isooctane 1.73
    2-(2-butoxyethoxy)ethanol 233.58
    sec-butyl acetate 76.59
    tert-butyl acetate 98.94
    decalin 3.77
    glycerin 431.02
    diglyme 389.81
    acrylic acid 176.81
    isopropyl myristate 38.46
    n-butyric acid 163.75
    acetyl acetate 139.09
    di(2-ethylhexyl) phthalate 46.43
    ethyl propionate 102.57
    nitromethane 606.56
    1,2-diethoxyethane 165.43
    benzonitrile 132.64
    trioctyl phosphate 29.62
    1-bromopropane 56.21
    gamma-valerolactone 323.1
    n-decanol 38.04
    triethyl phosphate 44.48
    4-methyl-2-pentanol 46.68
    propionitrile 170.81
    vinylene carbonate 155.93
    1,1,2-trichlorotrifluoroethane 281.99
    DMS 126.48
    cumene 23.69
    2-octanol 29.24
    2-hexanone 94.11
    octyl acetate 47.49
    limonene 22.58
    1,2-dimethoxyethane 439.03
    ethyl orthosilicate 39.67
    tributyl phosphate 40.02
    diacetone alcohol 158.29
    N,N-dimethylaniline 76.42
    acrylonitrile 260.38
    aniline 111.73
    1,3-propanediol 328.91
    bromobenzene 70.13
    dibromomethane 163.82
    1,1,2,2-tetrachloroethane 274.1
    2-methyl-cyclohexyl acetate 59.01
    tetrabutyl urea 53.54
    diisobutyl methanol 27.68
    2-phenylethanol 94.92
    styrene 39.88
    dioctyl adipate 59.08
    dimethyl sulfate 164.66
    ethyl butyrate 64.19
    methyl lactate 159.66
    butyl lactate 60.52
    diethyl carbonate 60.46
    propanediol butyl ether 155.25
    triethyl orthoformate 52.29
    p-tert-butyltoluene 19.26
    methyl 4-tert-butylbenzoate 83.75
    morpholine 527.95
    tert-butylamine 81.12
    n-dodecanol 31.86
    dimethoxymethane 301.55
    ethylene carbonate 129.3
    cyrene 125.26
    2-ethoxyethyl acetate 111.89
    2-ethylhexyl acetate 53.81
    1,2,4-trichlorobenzene 94.55
    4-methylpyridine 174.49
    dibutyl ether 50.22
    2,6-dimethyl-4-heptanol 27.68
    DEF 144.35
    dimethyl isosorbide 177.63
    tetrachloroethylene 137.32
    eugenol 108.96
    triacetin 123.07
    span 80 99.18
    1,4-butanediol 171.5
    1,1-dichloroethane 179.93
    2-methyl-1-pentanol 81.44
    methyl formate 237.84
    2-methyl-1-butanol 83.17
    n-decane 4.83
    butyronitrile 115.47
    3,7-dimethyl-1-octanol 54.99
    1-chlorooctane 24.02
    1-chlorotetradecane 12.8
    n-nonane 3.86
    undecane 4.16
    tert-butylcyclohexane 3.68
    cyclooctane 1.02
    cyclopentanol 83.52
    tetrahydropyran 163.71
    tert-amyl methyl ether 67.07
    2,5,8-trioxanonane 301.55
    1-hexene 10.11
    2-isopropoxyethanol 260.41
    2,2,2-trifluoroethanol 150.8
    methyl butyrate 122.79

    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

Botanical

Name CAS Botanical Proportion
Rue (Malaysia) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 3.1%
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.05%