Dichloroacetate

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  • Identifiers

    CAS number
    13425-80-4

    Molecular formula
    C2HCl2O2-

    SMILES
    C(C(=O)[O-])(Cl)Cl

  • Odor profile

    Fragrance
    Odorless 72.28%
    Sweet 30.01%
    Buttery 19.6%
    Milky 19.3%
    Savory 19.03%
    Caramellic 18.08%
    Creamy 16.94%
    Bitter 14.77%
    Burnt 14.27%
    Fatty 13.73%

     

    Flavor
    Odorless 60.92%
    Mild 27.09%
    Bland 23.5%
    Sweet-like 20.78%
    Yeast 20.25%
    Very mild 20.12%
    Nitrile 19.34%
    Mousy 19.2%
    Cooked 19.04%
    Bitter 18.86%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    1.62 (strong acid)

    Molecular weight
    127.93 g/mol

    Flash point

    • 62.93 ˚C est.

  • Synonyms

    • Dichloroacetate
    • 2,2-dichloroacetate
    • 13425-80-4
    • Dichloracetate
    • Dichloroacetate ion
    • Dichloroacetic acid ion(1-)
    • DCA
    • BRN 3903873
    • Ion Chromatography Standard: Dichloroacetate @ 500 microg/mL in H2O
    • Acetic acid, 2,?2-?dichloro-?, ion(1-?); Acetic acid, dichloro-, ion(1-) (8CI,9CI); 2,2-Dichloroacetate; Dichloroacetate anion; Dichloroacetate ion; Dichloroacetate ion(1-)
    • 2q8h
    • ACETIC ACID, DICHLORO-, ION(1-)
    • 2,2-bis(chloranyl)ethanoate
    • GTPL4518
    • CHEBI:28240
    • DTXSID40158610
    • STL483470
    • ACETICACID,DICHLORO-,ION(1-)
    • NCGC00241105-01
    • NS00075431
    • A839686
    • Q27077050

  • Applications

    Dichloroacetate (CAS 13425-80-4) is a chemical intermediate and reagent used in organic synthesis, often serving as a building block to access halogen- and acetyl-containing derivatives. In chemical manufacturing, it acts as a starting material for processes that synthesize dichloro- or acetyl-halogen compounds for specialty applications. In pharmaceutical and agrochemical R&D, it is used as a starting point for preparing related precursors and compounds. In laboratory settings, it functions as a reagent for transformations of dichloro groups and as a source for materials used in testing and process development, subject to appropriate safety and quality controls.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 125.24
    methanol 204.44
    isopropanol 95.6
    water 52.61
    ethyl acetate 120.7
    n-propanol 96.69
    acetone 402.72
    n-butanol 76.2
    acetonitrile 285.27
    DMF 909.71
    toluene 56.6
    isobutanol 72.56
    1,4-dioxane 297.27
    methyl acetate 186.14
    THF 328.41
    2-butanone 217.0
    n-pentanol 71.52
    sec-butanol 85.9
    n-hexane 29.84
    ethylene glycol 92.93
    NMP 705.6
    cyclohexane 42.05
    DMSO 904.93
    n-butyl acetate 71.41
    n-octanol 56.74
    chloroform 83.54
    n-propyl acetate 102.96
    acetic acid 121.42
    dichloromethane 146.75
    cyclohexanone 200.52
    propylene glycol 48.35
    isopropyl acetate 79.56
    DMAc 883.75
    2-ethoxyethanol 198.76
    isopentanol 68.36
    n-heptane 28.33
    ethyl formate 116.86
    1,2-dichloroethane 164.03
    n-hexanol 51.79
    2-methoxyethanol 285.43
    isobutyl acetate 54.09
    tetrachloromethane 22.81
    n-pentyl acetate 54.43
    transcutol 376.03
    n-heptanol 34.68
    ethylbenzene 51.39
    MIBK 98.62
    2-propoxyethanol 129.54
    tert-butanol 120.39
    MTBE 125.91
    2-butoxyethanol 77.09
    propionic acid 79.61
    o-xylene 80.59
    formic acid 116.0
    diethyl ether 171.79
    m-xylene 54.87
    p-xylene 70.17
    chlorobenzene 50.4
    dimethyl carbonate 121.22
    n-octane 14.69
    formamide 254.3
    cyclopentanone 241.71
    2-pentanone 155.03
    anisole 142.34
    cyclopentyl methyl ether 161.21
    gamma-butyrolactone 242.06
    1-methoxy-2-propanol 184.27
    pyridine 165.7
    3-pentanone 167.37
    furfural 269.52
    n-dodecane 13.74
    diethylene glycol 155.5
    diisopropyl ether 57.23
    tert-amyl alcohol 105.68
    acetylacetone 209.55
    n-hexadecane 14.98
    acetophenone 149.39
    methyl propionate 144.46
    isopentyl acetate 57.4
    trichloroethylene 160.14
    n-nonanol 53.7
    cyclohexanol 88.04
    benzyl alcohol 93.95
    2-ethylhexanol 45.8
    isooctanol 30.56
    dipropyl ether 98.02
    1,2-dichlorobenzene 57.04
    ethyl lactate 67.32
    propylene carbonate 104.46
    n-methylformamide 297.3
    2-pentanol 66.75
    n-pentane 33.48
    1-propoxy-2-propanol 96.27
    1-methoxy-2-propyl acetate 92.7
    2-(2-methoxypropoxy) propanol 131.15
    mesitylene 48.79
    ε-caprolactone 144.5
    p-cymene 40.14
    epichlorohydrin 238.08
    1,1,1-trichloroethane 76.2
    2-aminoethanol 95.18
    morpholine-4-carbaldehyde 578.3
    sulfolane 349.8
    2,2,4-trimethylpentane 15.57
    2-methyltetrahydrofuran 195.75
    n-hexyl acetate 76.27
    isooctane 10.78
    2-(2-butoxyethoxy)ethanol 139.94
    sec-butyl acetate 63.09
    tert-butyl acetate 89.6
    decalin 21.85
    glycerin 86.19
    diglyme 295.24
    acrylic acid 89.93
    isopropyl myristate 49.25
    n-butyric acid 65.17
    acetyl acetate 82.21
    di(2-ethylhexyl) phthalate 43.42
    ethyl propionate 106.47
    nitromethane 382.67
    1,2-diethoxyethane 155.13
    benzonitrile 96.95
    trioctyl phosphate 34.79
    1-bromopropane 95.58
    gamma-valerolactone 312.2
    n-decanol 46.37
    triethyl phosphate 58.0
    4-methyl-2-pentanol 41.89
    propionitrile 140.92
    vinylene carbonate 101.96
    1,1,2-trichlorotrifluoroethane 167.55
    DMS 91.51
    cumene 44.92
    2-octanol 32.62
    2-hexanone 125.27
    octyl acetate 57.86
    limonene 59.36
    1,2-dimethoxyethane 444.11
    ethyl orthosilicate 55.02
    tributyl phosphate 42.67
    diacetone alcohol 112.23
    N,N-dimethylaniline 160.51
    acrylonitrile 169.7
    aniline 77.93
    1,3-propanediol 97.93
    bromobenzene 43.98
    dibromomethane 105.32
    1,1,2,2-tetrachloroethane 135.71
    2-methyl-cyclohexyl acetate 66.25
    tetrabutyl urea 92.72
    diisobutyl methanol 38.86
    2-phenylethanol 64.17
    styrene 62.25
    dioctyl adipate 73.99
    dimethyl sulfate 229.35
    ethyl butyrate 84.66
    methyl lactate 98.11
    butyl lactate 50.93
    diethyl carbonate 64.1
    propanediol butyl ether 77.82
    triethyl orthoformate 71.56
    p-tert-butyltoluene 39.12
    methyl 4-tert-butylbenzoate 97.56
    morpholine 295.43
    tert-butylamine 83.3
    n-dodecanol 41.84
    dimethoxymethane 388.36
    ethylene carbonate 89.8
    cyrene 148.22
    2-ethoxyethyl acetate 85.88
    2-ethylhexyl acetate 51.2
    1,2,4-trichlorobenzene 71.84
    4-methylpyridine 165.35
    dibutyl ether 86.07
    2,6-dimethyl-4-heptanol 38.86
    DEF 296.46
    dimethyl isosorbide 191.78
    tetrachloroethylene 95.55
    eugenol 99.3
    triacetin 101.83
    span 80 82.82
    1,4-butanediol 62.17
    1,1-dichloroethane 91.37
    2-methyl-1-pentanol 64.42
    methyl formate 262.81
    2-methyl-1-butanol 71.68
    n-decane 19.96
    butyronitrile 107.17
    3,7-dimethyl-1-octanol 55.57
    1-chlorooctane 42.65
    1-chlorotetradecane 25.23
    n-nonane 20.07
    undecane 16.23
    tert-butylcyclohexane 17.49
    cyclooctane 20.33
    cyclopentanol 99.81
    tetrahydropyran 174.74
    tert-amyl methyl ether 124.47
    2,5,8-trioxanonane 243.97
    1-hexene 57.85
    2-isopropoxyethanol 125.31
    2,2,2-trifluoroethanol 95.44
    methyl butyrate 133.23

    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