2-Butanone, 4-(4-methoxyphenyl)-3-methyl-

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  • Identifiers

    CAS number
    67828-19-7

    Molecular formula
    C12H16O2

    SMILES
    CC(CC1=CC=C(C=C1)OC)C(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 72.71%
    Floral 66.55%
    Sweet 58.17%
    Woody 42.15%
    Herbal 41.39%
    Green 39.68%
    Berry 36.87%
    Spicy 36.51%
    Dry 30.78%
    Balsamic 30.65%

     

    Flavor
    Sweet 72.79%
    Floral 59.81%
    Fruity 51.93%
    Herbal 39.06%
    Spicy 38.56%
    Green 37.28%
    Rose 34.27%
    Fresh 32.41%
    Balsam 30.74%
    Raspberry 28.84%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    8.81 (weak base)

    Molecular weight
    192.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    287°C

    Flash point

    • 111.33 ˚C est.

  • Synonyms

    • 2-Butanone, 4-(4-methoxyphenyl)-3-methyl-
    • 67828-19-7
    • 3-Methyl-4-(4-methoxyphenyl)butan-2-one
    • 35866FP9BG
    • EINECS 267-240-8
    • NSC-29906
    • 4-(4-methoxyphenyl)-3-methyl-2-butanone
    • DTXSID80867355
    • NSC 29906
    • RefChem:85936
    • DTXCID70815547
    • 267-240-8
    • 4-(4-Methoxyphenyl)-3-methylbutan-2-one
    • NSC29906
    • UNII-35866FP9BG
    • SCHEMBL3832306
    • NWOQMCFVOCINBU-UHFFFAOYSA-N
    • AKOS014315636
    • NS00012838
    • 67828-19-7

  • Applications

    2-Butanone, 4-(4-methoxyphenyl)-3-methyl- (CAS 67828-19-7) is primarily used as a synthetic intermediate in the fragrance and cosmetics industries, serving as an odorant and a building block for fragrance materials; it is also considered a precursor for the synthesis of chemicals used in pharmaceutical and agricultural applications; it may also serve as a starting material for the production of polymer and plastic materials as well as for coatings and inks through aryl ketone chemistry; and it can appear in household care and personal care products as a fragrance-bearing component, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1474.33
    methanol 1546.58
    isopropanol 1101.04
    water 3.6
    ethyl acetate 1915.19
    n-propanol 926.34
    acetone 920.25
    n-butanol 730.2
    acetonitrile 1527.8
    DMF 659.9
    toluene 345.39
    isobutanol 550.12
    1,4-dioxane 2995.7
    methyl acetate 1536.36
    THF 1103.65
    2-butanone 901.0
    n-pentanol 484.39
    sec-butanol 703.94
    n-hexane 11.93
    ethylene glycol 388.43
    NMP 249.89
    cyclohexane 26.36
    DMSO 808.25
    n-butyl acetate 481.86
    n-octanol 115.66
    chloroform 2217.55
    n-propyl acetate 533.84
    acetic acid 856.94
    dichloromethane 2116.18
    cyclohexanone 673.95
    propylene glycol 692.31
    isopropyl acetate 602.07
    DMAc 731.76
    2-ethoxyethanol 1282.74
    isopentanol 501.18
    n-heptane 10.78
    ethyl formate 710.87
    1,2-dichloroethane 1137.49
    n-hexanol 355.82
    2-methoxyethanol 1805.01
    isobutyl acetate 283.74
    tetrachloromethane 196.14
    n-pentyl acetate 173.53
    transcutol 2473.69
    n-heptanol 113.56
    ethylbenzene 172.43
    MIBK 269.43
    2-propoxyethanol 839.41
    tert-butanol 1324.78
    MTBE 772.32
    2-butoxyethanol 306.13
    propionic acid 743.6
    o-xylene 193.03
    formic acid 405.99
    diethyl ether 902.32
    m-xylene 190.73
    p-xylene 208.44
    chlorobenzene 433.19
    dimethyl carbonate 287.91
    n-octane 7.32
    formamide 783.69
    cyclopentanone 549.94
    2-pentanone 576.32
    anisole 555.69
    cyclopentyl methyl ether 382.74
    gamma-butyrolactone 799.16
    1-methoxy-2-propanol 1137.58
    pyridine 983.82
    3-pentanone 420.47
    furfural 889.19
    n-dodecane 8.13
    diethylene glycol 784.58
    diisopropyl ether 135.13
    tert-amyl alcohol 757.96
    acetylacetone 710.83
    n-hexadecane 9.34
    acetophenone 378.23
    methyl propionate 844.4
    isopentyl acetate 370.6
    trichloroethylene 2027.3
    n-nonanol 104.53
    cyclohexanol 452.8
    benzyl alcohol 468.44
    2-ethylhexanol 158.64
    isooctanol 94.5
    dipropyl ether 190.58
    1,2-dichlorobenzene 334.11
    ethyl lactate 225.47
    propylene carbonate 481.91
    n-methylformamide 658.53
    2-pentanol 427.76
    n-pentane 9.92
    1-propoxy-2-propanol 491.33
    1-methoxy-2-propyl acetate 558.42
    2-(2-methoxypropoxy) propanol 339.26
    mesitylene 96.93
    ε-caprolactone 690.6
    p-cymene 73.68
    epichlorohydrin 1354.79
    1,1,1-trichloroethane 983.43
    2-aminoethanol 785.16
    morpholine-4-carbaldehyde 972.4
    sulfolane 517.87
    2,2,4-trimethylpentane 15.61
    2-methyltetrahydrofuran 799.81
    n-hexyl acetate 245.04
    isooctane 12.09
    2-(2-butoxyethoxy)ethanol 494.89
    sec-butyl acetate 352.45
    tert-butyl acetate 499.89
    decalin 23.6
    glycerin 674.62
    diglyme 950.55
    acrylic acid 511.49
    isopropyl myristate 96.99
    n-butyric acid 917.05
    acetyl acetate 711.95
    di(2-ethylhexyl) phthalate 102.33
    ethyl propionate 472.22
    nitromethane 1639.82
    1,2-diethoxyethane 744.97
    benzonitrile 449.31
    trioctyl phosphate 60.82
    1-bromopropane 481.32
    gamma-valerolactone 1122.7
    n-decanol 80.69
    triethyl phosphate 137.39
    4-methyl-2-pentanol 177.94
    propionitrile 778.7
    vinylene carbonate 533.58
    1,1,2-trichlorotrifluoroethane 834.06
    DMS 353.54
    cumene 102.47
    2-octanol 76.08
    2-hexanone 365.23
    octyl acetate 122.54
    limonene 98.89
    1,2-dimethoxyethane 1371.02
    ethyl orthosilicate 137.1
    tributyl phosphate 89.86
    diacetone alcohol 504.85
    N,N-dimethylaniline 246.36
    acrylonitrile 872.93
    aniline 601.98
    1,3-propanediol 1095.56
    bromobenzene 413.29
    dibromomethane 1137.21
    1,1,2,2-tetrachloroethane 1504.31
    2-methyl-cyclohexyl acetate 203.56
    tetrabutyl urea 104.15
    diisobutyl methanol 92.68
    2-phenylethanol 346.98
    styrene 242.42
    dioctyl adipate 151.87
    dimethyl sulfate 315.13
    ethyl butyrate 324.73
    methyl lactate 336.88
    butyl lactate 164.39
    diethyl carbonate 250.3
    propanediol butyl ether 312.19
    triethyl orthoformate 206.05
    p-tert-butyltoluene 75.84
    methyl 4-tert-butylbenzoate 217.53
    morpholine 2556.94
    tert-butylamine 562.39
    n-dodecanol 64.22
    dimethoxymethane 737.63
    ethylene carbonate 482.79
    cyrene 270.94
    2-ethoxyethyl acetate 407.96
    2-ethylhexyl acetate 258.79
    1,2,4-trichlorobenzene 425.0
    4-methylpyridine 905.07
    dibutyl ether 174.2
    2,6-dimethyl-4-heptanol 92.68
    DEF 562.72
    dimethyl isosorbide 461.74
    tetrachloroethylene 823.66
    eugenol 246.52
    triacetin 334.87
    span 80 215.9
    1,4-butanediol 412.76
    1,1-dichloroethane 1306.36
    2-methyl-1-pentanol 349.71
    methyl formate 494.92
    2-methyl-1-butanol 452.27
    n-decane 12.98
    butyronitrile 685.51
    3,7-dimethyl-1-octanol 134.16
    1-chlorooctane 69.21
    1-chlorotetradecane 29.95
    n-nonane 11.32
    undecane 9.92
    tert-butylcyclohexane 26.48
    cyclooctane 8.73
    cyclopentanol 352.79
    tetrahydropyran 1212.67
    tert-amyl methyl ether 392.68
    2,5,8-trioxanonane 653.6
    1-hexene 105.69
    2-isopropoxyethanol 678.83
    2,2,2-trifluoroethanol 305.11
    methyl butyrate 565.2

    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