1,1-Dibromo-2-propanone

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  • Identifiers

    CAS number
    867-54-9

    Molecular formula
    C3H4Br2O

    SMILES
    CC(=O)C(Br)Br

    Safety labels

  • Odor profile

    Fragrance
    Sweet 31.65%
    Odorless 30.04%
    Nutty 27.04%
    Meaty 26.66%
    Roasted 25.91%
    Buttery 25.23%
    Savory 25.01%
    Earthy 24.95%
    Burnt 22.14%
    Creamy 20.91%

     

    Flavor
    Odorless 38.63%
    Roasted 28.45%
    Cooked 27.08%
    Sulfurous 26.78%
    Sulfury 26.27%
    Mild 22.35%
    Onion 21.51%
    Meaty 20.6%
    Mousy 19.53%
    Bloody 19.51%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    5.0 (weak acid)

    Molecular weight
    215.87 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    178°C

    Flash point

    • 56.92 ˚C est.

  • Synonyms

    • 1,1-Dibromoacetone
    • 1,1-Dibromopropanone
    • 1,1-dibromopropan-2-one
    • 1,1-Dibromo-2-propanone
    • 1,1-Dibromopropanone 1,1-Dibromoacetone
    • DTXSID9021558
    • RefChem:71013
    • DTXCID801558
    • ZABBFAHZPHMIJC-UHFFFAOYSA-N
    • 867-54-9
    • dibromopropanone
    • DIBROMOACETONE
    • 1,1-Dibromoacetone #
    • 2-Propanone, 1,1-dibromo-
    • SCHEMBL647006
    • J624SZ77MM
    • orb1690197
    • CHEBI:184707
    • AKOS015918448
    • DB-336900
    • HY-133622
    • CS-0128448
    • NS00004908
    • EN300-6998405
    • 867-54-9

  • Applications

    1,1-Dibromo-2-propanone (CAS 867-54-9) is primarily used as a reactive intermediate in organic synthesis, providing an α,α-dibrominated ketone functionality for subsequent transformations. In industrial manufacturing, it serves as a building block to access specialty chemicals and pharmaceutical intermediates. In polymers and plastics, it can act as a precursor to brominated monomers or ketone-containing, crosslinkable structures used in coatings and inks. In pharmaceutical research, it is commonly evaluated as a synthetic intermediate for the preparation of more complex molecules. Its handling is reactive and formulation-specific, and use is subject to local regulations and limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.6
    methanol 115.44
    isopropanol 125.38
    water 5.56
    ethyl acetate 365.43
    n-propanol 122.01
    acetone 788.91
    n-butanol 121.63
    acetonitrile 412.57
    DMF 1056.51
    toluene 297.26
    isobutanol 110.14
    1,4-dioxane 808.13
    methyl acetate 518.55
    THF 801.05
    2-butanone 535.82
    n-pentanol 110.85
    sec-butanol 139.96
    n-hexane 54.68
    ethylene glycol 59.53
    NMP 1512.21
    cyclohexane 108.78
    DMSO 912.6
    n-butyl acetate 213.67
    n-octanol 103.61
    chloroform 655.02
    n-propyl acetate 248.1
    acetic acid 266.23
    dichloromethane 581.15
    cyclohexanone 672.74
    propylene glycol 65.17
    isopropyl acetate 269.56
    DMAc 1316.2
    2-ethoxyethanol 277.72
    isopentanol 124.91
    n-heptane 51.46
    ethyl formate 253.78
    1,2-dichloroethane 410.76
    n-hexanol 108.76
    2-methoxyethanol 376.51
    isobutyl acetate 177.89
    tetrachloromethane 192.64
    n-pentyl acetate 182.13
    transcutol 686.38
    n-heptanol 71.88
    ethylbenzene 172.48
    MIBK 281.47
    2-propoxyethanol 267.39
    tert-butanol 198.95
    MTBE 323.64
    2-butoxyethanol 161.28
    propionic acid 167.03
    o-xylene 287.4
    formic acid 99.13
    diethyl ether 307.41
    m-xylene 231.51
    p-xylene 253.17
    chlorobenzene 328.07
    dimethyl carbonate 248.17
    n-octane 28.7
    formamide 221.8
    cyclopentanone 818.11
    2-pentanone 395.3
    anisole 412.06
    cyclopentyl methyl ether 453.75
    gamma-butyrolactone 773.95
    1-methoxy-2-propanol 309.54
    pyridine 525.93
    3-pentanone 399.68
    furfural 861.88
    n-dodecane 29.23
    diethylene glycol 240.84
    diisopropyl ether 162.17
    tert-amyl alcohol 198.11
    acetylacetone 737.05
    n-hexadecane 33.36
    acetophenone 443.44
    methyl propionate 346.03
    isopentyl acetate 207.23
    trichloroethylene 813.39
    n-nonanol 105.04
    cyclohexanol 212.33
    benzyl alcohol 241.91
    2-ethylhexanol 109.56
    isooctanol 72.24
    dipropyl ether 181.48
    1,2-dichlorobenzene 342.01
    ethyl lactate 140.94
    propylene carbonate 403.14
    n-methylformamide 325.97
    2-pentanol 114.87
    n-pentane 55.0
    1-propoxy-2-propanol 210.03
    1-methoxy-2-propyl acetate 310.97
    2-(2-methoxypropoxy) propanol 296.2
    mesitylene 185.31
    ε-caprolactone 483.63
    p-cymene 124.51
    epichlorohydrin 739.11
    1,1,1-trichloroethane 564.19
    2-aminoethanol 88.87
    morpholine-4-carbaldehyde 1167.41
    sulfolane 1036.02
    2,2,4-trimethylpentane 48.48
    2-methyltetrahydrofuran 615.3
    n-hexyl acetate 232.78
    isooctane 33.81
    2-(2-butoxyethoxy)ethanol 305.7
    sec-butyl acetate 207.89
    tert-butyl acetate 334.77
    decalin 77.27
    glycerin 115.61
    diglyme 606.57
    acrylic acid 184.12
    isopropyl myristate 147.76
    n-butyric acid 180.27
    acetyl acetate 356.73
    di(2-ethylhexyl) phthalate 137.43
    ethyl propionate 250.71
    nitromethane 856.43
    1,2-diethoxyethane 343.09
    benzonitrile 331.76
    trioctyl phosphate 93.0
    1-bromopropane 228.16
    gamma-valerolactone 1042.13
    n-decanol 89.43
    triethyl phosphate 164.22
    4-methyl-2-pentanol 93.85
    propionitrile 221.71
    vinylene carbonate 371.27
    1,1,2-trichlorotrifluoroethane 543.17
    DMS 309.33
    cumene 136.06
    2-octanol 71.66
    2-hexanone 291.1
    octyl acetate 160.72
    limonene 180.82
    1,2-dimethoxyethane 646.92
    ethyl orthosilicate 153.08
    tributyl phosphate 119.35
    diacetone alcohol 345.22
    N,N-dimethylaniline 351.03
    acrylonitrile 293.53
    aniline 271.48
    1,3-propanediol 126.78
    bromobenzene 362.1
    dibromomethane 371.36
    1,1,2,2-tetrachloroethane 627.49
    2-methyl-cyclohexyl acetate 218.61
    tetrabutyl urea 183.19
    diisobutyl methanol 98.99
    2-phenylethanol 198.74
    styrene 215.47
    dioctyl adipate 204.05
    dimethyl sulfate 500.89
    ethyl butyrate 219.38
    methyl lactate 187.65
    butyl lactate 142.2
    diethyl carbonate 174.68
    propanediol butyl ether 162.88
    triethyl orthoformate 181.88
    p-tert-butyltoluene 131.04
    methyl 4-tert-butylbenzoate 302.18
    morpholine 656.37
    tert-butylamine 140.61
    n-dodecanol 80.0
    dimethoxymethane 532.04
    ethylene carbonate 295.15
    cyrene 401.46
    2-ethoxyethyl acetate 298.8
    2-ethylhexyl acetate 187.31
    1,2,4-trichlorobenzene 463.26
    4-methylpyridine 593.91
    dibutyl ether 182.46
    2,6-dimethyl-4-heptanol 98.99
    DEF 535.21
    dimethyl isosorbide 536.94
    tetrachloroethylene 413.26
    eugenol 289.66
    triacetin 368.72
    span 80 220.88
    1,4-butanediol 78.61
    1,1-dichloroethane 410.45
    2-methyl-1-pentanol 124.37
    methyl formate 343.0
    2-methyl-1-butanol 123.37
    n-decane 40.41
    butyronitrile 203.81
    3,7-dimethyl-1-octanol 126.1
    1-chlorooctane 103.39
    1-chlorotetradecane 63.88
    n-nonane 37.71
    undecane 33.41
    tert-butylcyclohexane 63.59
    cyclooctane 54.0
    cyclopentanol 240.19
    tetrahydropyran 485.11
    tert-amyl methyl ether 306.81
    2,5,8-trioxanonane 482.66
    1-hexene 112.68
    2-isopropoxyethanol 229.78
    2,2,2-trifluoroethanol 197.43
    methyl butyrate 302.46

    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