2-Hexanone, 6-(3,4-methylenedioxyphenyl)

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  • Identifiers

    CAS number
    75787-96-1

    Molecular formula
    C13H16O3

    SMILES
    CC(=O)CCCCC1=CC2=C(C=C1)OCO2

  • Odor profile

    Floral 84.11%
    Fruity 69.59%
    Sweet 64.8%
    Woody 56.32%
    Powdery 43.01%
    Spicy 42.76%
    Berry 41.0%
    Balsamic 38.92%
    Raspberry 38.47%
    Jasmin 36.25%

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  • Properties

    XLogP3-AA
    2.7

    Molecular weight
    220.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    338°C

    Flash point est.
    145.96 ˚C

  • Synonyms

    • 2-Hexanone, 6-(3,4-methylenedioxyphenyl)
    • QPVNSWUFYMZFDL-UHFFFAOYSA-N
    • 6-(3,4-m ethylenedioxyphenyl)-2-hexanone

  • Applications

    2-Hexanone, 6-(3,4-methylenedioxyphenyl) (CAS 75787-96-1) is an aromatic ketone used primarily in research and development as a versatile intermediate and building block in organic synthesis to access methylenedioxyphenyl derivatives, optimize candidate properties in medicinal or agrochemical discovery, and assemble compound libraries for SAR studies; in analytics, it can serve as a reference standard for chromatographic–mass spectrometric method development/validation, fragmentation-mechanism investigation, impurity profiling and metabolism work, as well as for assessing the toxicity, stability, and environmental fate of aromatic ketones; its use is typically confined to legitimate research by trained personnel under appropriate chemical-safety practices and regulatory compliance.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 265.85
    methanol 367.46
    isopropanol 181.61
    water 0.54
    ethyl acetate 311.93
    n-propanol 195.03
    acetone 327.73
    n-butanol 140.1
    acetonitrile 366.98
    DMF 350.89
    toluene 59.95
    isobutanol 116.18
    1,4-dioxane 684.3
    methyl acetate 307.78
    THF 403.17
    2-butanone 245.93
    n-pentanol 123.82
    sec-butanol 141.87
    n-hexane 2.71
    ethylene glycol 172.96
    NMP 147.84
    cyclohexane 5.83
    DMSO 649.27
    n-butyl acetate 121.22
    n-octanol 37.87
    chloroform 776.52
    n-propyl acetate 155.7
    acetic acid 339.34
    dichloromethane 665.49
    cyclohexanone 206.99
    propylene glycol 216.61
    isopropyl acetate 157.45
    DMAc 376.81
    2-ethoxyethanol 500.07
    isopentanol 132.37
    n-heptane 2.18
    ethyl formate 143.77
    1,2-dichloroethane 406.32
    n-hexanol 84.23
    2-methoxyethanol 649.36
    isobutyl acetate 113.37
    tetrachloromethane 40.5
    n-pentyl acetate 61.36
    transcutol 1447.61
    n-heptanol 35.04
    ethylbenzene 38.68
    MIBK 126.03
    2-propoxyethanol 283.62
    tert-butanol 226.51
    MTBE 160.77
    2-butoxyethanol 121.8
    propionic acid 192.25
    o-xylene 41.08
    formic acid 198.45
    diethyl ether 200.24
    m-xylene 44.42
    p-xylene 51.43
    chlorobenzene 125.67
    dimethyl carbonate 124.83
    n-octane 1.75
    formamide 350.61
    cyclopentanone 231.1
    2-pentanone 163.22
    anisole 170.67
    cyclopentyl methyl ether 129.63
    gamma-butyrolactone 262.68
    1-methoxy-2-propanol 416.0
    pyridine 272.01
    3-pentanone 131.98
    furfural 306.73
    n-dodecane 2.9
    diethylene glycol 403.33
    diisopropyl ether 43.67
    tert-amyl alcohol 144.47
    acetylacetone 289.23
    n-hexadecane 3.35
    acetophenone 140.41
    methyl propionate 206.26
    isopentyl acetate 124.81
    trichloroethylene 694.64
    n-nonanol 38.37
    cyclohexanol 100.35
    benzyl alcohol 138.77
    2-ethylhexanol 48.7
    isooctanol 34.7
    dipropyl ether 50.68
    1,2-dichlorobenzene 126.4
    ethyl lactate 107.94
    propylene carbonate 169.27
    n-methylformamide 228.99
    2-pentanol 85.03
    n-pentane 2.16
    1-propoxy-2-propanol 155.77
    1-methoxy-2-propyl acetate 191.11
    2-(2-methoxypropoxy) propanol 205.82
    mesitylene 29.69
    ε-caprolactone 203.45
    p-cymene 26.38
    epichlorohydrin 505.15
    1,1,1-trichloroethane 240.75
    2-aminoethanol 256.85
    morpholine-4-carbaldehyde 379.95
    sulfolane 258.29
    2,2,4-trimethylpentane 3.77
    2-methyltetrahydrofuran 228.95
    n-hexyl acetate 100.54
    isooctane 3.13
    2-(2-butoxyethoxy)ethanol 295.15
    sec-butyl acetate 113.08
    tert-butyl acetate 156.11
    decalin 6.24
    glycerin 326.74
    diglyme 500.35
    acrylic acid 184.97
    isopropyl myristate 48.0
    n-butyric acid 209.19
    acetyl acetate 188.9
    di(2-ethylhexyl) phthalate 59.15
    ethyl propionate 131.28
    nitromethane 625.79
    1,2-diethoxyethane 269.61
    benzonitrile 143.85
    trioctyl phosphate 34.73
    1-bromopropane 138.63
    gamma-valerolactone 382.97
    n-decanol 30.66
    triethyl phosphate 62.03
    4-methyl-2-pentanol 63.18
    propionitrile 194.53
    vinylene carbonate 175.61
    1,1,2-trichlorotrifluoroethane 377.37
    DMS 155.87
    cumene 30.51
    2-octanol 24.34
    2-hexanone 128.55
    octyl acetate 55.99
    limonene 31.25
    1,2-dimethoxyethane 506.12
    ethyl orthosilicate 58.21
    tributyl phosphate 53.6
    diacetone alcohol 198.71
    N,N-dimethylaniline 85.4
    acrylonitrile 250.58
    aniline 127.66
    1,3-propanediol 296.55
    bromobenzene 126.61
    dibromomethane 357.04
    1,1,2,2-tetrachloroethane 541.96
    2-methyl-cyclohexyl acetate 84.98
    tetrabutyl urea 64.45
    diisobutyl methanol 33.88
    2-phenylethanol 105.98
    styrene 56.86
    dioctyl adipate 81.41
    dimethyl sulfate 167.32
    ethyl butyrate 90.66
    methyl lactate 146.38
    butyl lactate 74.34
    diethyl carbonate 83.42
    propanediol butyl ether 148.87
    triethyl orthoformate 76.57
    p-tert-butyltoluene 24.74
    methyl 4-tert-butylbenzoate 106.32
    morpholine 676.52
    tert-butylamine 94.19
    n-dodecanol 25.91
    dimethoxymethane 353.72
    ethylene carbonate 160.11
    cyrene 140.4
    2-ethoxyethyl acetate 163.55
    2-ethylhexyl acetate 89.4
    1,2,4-trichlorobenzene 150.45
    4-methylpyridine 191.88
    dibutyl ether 63.29
    2,6-dimethyl-4-heptanol 33.88
    DEF 180.42
    dimethyl isosorbide 233.79
    tetrachloroethylene 283.75
    eugenol 122.0
    triacetin 163.76
    span 80 119.33
    1,4-butanediol 155.63
    1,1-dichloroethane 339.04
    2-methyl-1-pentanol 110.78
    methyl formate 167.38
    2-methyl-1-butanol 109.19
    n-decane 4.08
    butyronitrile 148.62
    3,7-dimethyl-1-octanol 55.33
    1-chlorooctane 24.79
    1-chlorotetradecane 12.71
    n-nonane 3.21
    undecane 3.28
    tert-butylcyclohexane 5.67
    cyclooctane 2.13
    cyclopentanol 98.91
    tetrahydropyran 288.67
    tert-amyl methyl ether 101.28
    2,5,8-trioxanonane 377.21
    1-hexene 21.15
    2-isopropoxyethanol 283.25
    2,2,2-trifluoroethanol 141.47
    methyl butyrate 152.44

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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) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.53%