Methyl dichloroacetate

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  • Identifiers

    CAS number
    116-54-1

    Molecular formula
    C3H4Cl2O2

    SMILES
    COC(=O)C(Cl)Cl

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 56.9%
    Caramellic 38.93%
    Buttery 36.14%
    Sweet 33.0%
    Odorless 32.1%
    Milky 27.2%
    Winey 26.0%
    Creamy 24.73%
    Ethereal 23.82%
    Sour 22.07%

     

    Flavor
    Odorless 43.0%
    Fruity 30.53%
    Mild 24.12%
    Bland 22.03%
    Cooked 21.97%
    Very mild 20.77%
    Yeast 20.65%
    Sweet-like 20.18%
    Roquefort cheese 19.52%
    Acrid 19.08%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    3.21 (weak acid)

    Molecular weight
    142.97 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -62 °F (USCG, 1999)

    Boiling point

    • 289 °F at 760 mmHg (USCG, 1999)

    Flash point

    • 57.85 ˚C est.
    • 176 °F (USCG, 1999)

  • Synonyms

    • METHYL DICHLOROACETATE
    • 116-54-1
    • Dichloroacetic acid methyl ester
    • Methyl 2,2-dichloroacetate
    • Acetic acid, dichloro-, methyl ester
    • Acetic acid, 2,2-dichloro-, methyl ester
    • CCRIS 7740
    • NSC 2882
    • EINECS 204-146-8
    • HG7W497BZU
    • UN2299
    • AI3-18187
    • NSC-2882
    • DTXSID2059433
    • UN 2299
    • ACETIC ACID,DICHLORO,METHYL ESTER
    • methyl dichloroethanoate
    • Dicloroacetato de metilo
    • Dichloracetate de methyle
    • WLN: GYGVO1
    • Methyl 2,2dichloroacetate
    • METHYLDICHLOROACETATE
    • UNII-HG7W497BZU
    • SCHEMBL270012
    • Dichloroacetic acid-methyl ester
    • DTXCID6033372
    • NSC2882
    • AAA11654
    • Acetic acid, dichloro, methyl ester
    • MFCD00000843
    • STL281852
    • 1,1-Dichloro-2-methoxy-2-oxoethane
    • AKOS009028820
    • Acetic acid, 2,2dichloro, methyl ester
    • Dichloracetate de methyle (French DOT)
    • Dicloroacetato de metilo (Spanish DOT)
    • DICHLOROACETIC ACID, METHYL ESTER
    • D0309
    • Methyl dichloroacetate [UN2299] [Poison]
    • NS00020932
    • EN300-19203
    • E78802
    • Q63408678
    • F1908-0134
    • Methyl dichloroacetate, PESTANAL(R), analytical standard
    • Dichloroacetic acid-methyl ester 1000 microg/mL in Methyl-tert-butyl ether
    • 204-146-8

  • Applications

    Methyl dichloroacetate (CAS 116-54-1) is primarily used as an organic synthesis intermediate in industrial manufacturing; it serves as a building block for the preparation of more complex chlorinated compounds and is commonly involved in the manufacture of pharmaceutical and agrochemical intermediates; it is also employed as a reactive intermediate in the production of specialty chemicals for coatings and inks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 175.92
    methanol 255.09
    isopropanol 111.51
    water 16.31
    ethyl acetate 211.49
    n-propanol 113.7
    acetone 440.48
    n-butanol 111.08
    acetonitrile 342.47
    DMF 636.48
    toluene 55.26
    isobutanol 81.19
    1,4-dioxane 336.55
    methyl acetate 265.82
    THF 392.8
    2-butanone 228.82
    n-pentanol 94.45
    sec-butanol 106.24
    n-hexane 21.85
    ethylene glycol 90.01
    NMP 560.53
    cyclohexane 43.77
    DMSO 824.66
    n-butyl acetate 113.18
    n-octanol 54.06
    chloroform 340.12
    n-propyl acetate 142.17
    acetic acid 394.46
    dichloromethane 404.56
    cyclohexanone 256.51
    propylene glycol 48.45
    isopropyl acetate 109.34
    DMAc 547.08
    2-ethoxyethanol 260.48
    isopentanol 94.13
    n-heptane 27.18
    ethyl formate 213.38
    1,2-dichloroethane 274.43
    n-hexanol 73.19
    2-methoxyethanol 387.19
    isobutyl acetate 71.44
    tetrachloromethane 67.95
    n-pentyl acetate 76.27
    transcutol 380.23
    n-heptanol 43.26
    ethylbenzene 47.19
    MIBK 102.97
    2-propoxyethanol 155.69
    tert-butanol 150.61
    MTBE 154.45
    2-butoxyethanol 98.26
    propionic acid 130.87
    o-xylene 67.34
    formic acid 299.52
    diethyl ether 194.44
    m-xylene 48.76
    p-xylene 68.92
    chlorobenzene 88.63
    dimethyl carbonate 103.85
    n-octane 12.1
    formamide 474.27
    cyclopentanone 311.75
    2-pentanone 185.09
    anisole 142.18
    cyclopentyl methyl ether 178.57
    gamma-butyrolactone 380.33
    1-methoxy-2-propanol 210.39
    pyridine 242.58
    3-pentanone 155.63
    furfural 429.22
    n-dodecane 9.11
    diethylene glycol 178.11
    diisopropyl ether 54.61
    tert-amyl alcohol 140.7
    acetylacetone 249.2
    n-hexadecane 10.22
    acetophenone 152.87
    methyl propionate 173.78
    isopentyl acetate 93.1
    trichloroethylene 457.76
    n-nonanol 49.13
    cyclohexanol 127.23
    benzyl alcohol 117.14
    2-ethylhexanol 60.07
    isooctanol 39.26
    dipropyl ether 96.69
    1,2-dichlorobenzene 106.13
    ethyl lactate 75.2
    propylene carbonate 175.82
    n-methylformamide 345.81
    2-pentanol 81.85
    n-pentane 28.09
    1-propoxy-2-propanol 106.37
    1-methoxy-2-propyl acetate 113.58
    2-(2-methoxypropoxy) propanol 113.14
    mesitylene 37.28
    ε-caprolactone 216.38
    p-cymene 43.62
    epichlorohydrin 386.16
    1,1,1-trichloroethane 188.32
    2-aminoethanol 106.24
    morpholine-4-carbaldehyde 493.15
    sulfolane 454.41
    2,2,4-trimethylpentane 17.28
    2-methyltetrahydrofuran 298.1
    n-hexyl acetate 88.88
    isooctane 9.8
    2-(2-butoxyethoxy)ethanol 140.03
    sec-butyl acetate 84.72
    tert-butyl acetate 116.44
    decalin 19.9
    glycerin 101.7
    diglyme 346.05
    acrylic acid 155.22
    isopropyl myristate 42.52
    n-butyric acid 154.85
    acetyl acetate 145.99
    di(2-ethylhexyl) phthalate 46.63
    ethyl propionate 120.52
    nitromethane 806.12
    1,2-diethoxyethane 159.26
    benzonitrile 138.95
    trioctyl phosphate 34.07
    1-bromopropane 134.6
    gamma-valerolactone 413.16
    n-decanol 38.83
    triethyl phosphate 67.51
    4-methyl-2-pentanol 50.33
    propionitrile 159.62
    vinylene carbonate 176.96
    1,1,2-trichlorotrifluoroethane 324.1
    DMS 89.16
    cumene 39.79
    2-octanol 37.16
    2-hexanone 135.88
    octyl acetate 53.3
    limonene 69.47
    1,2-dimethoxyethane 448.47
    ethyl orthosilicate 65.76
    tributyl phosphate 42.79
    diacetone alcohol 151.62
    N,N-dimethylaniline 131.86
    acrylonitrile 217.01
    aniline 105.14
    1,3-propanediol 147.72
    bromobenzene 78.64
    dibromomethane 267.75
    1,1,2,2-tetrachloroethane 333.36
    2-methyl-cyclohexyl acetate 82.68
    tetrabutyl urea 68.79
    diisobutyl methanol 43.01
    2-phenylethanol 90.35
    styrene 60.62
    dioctyl adipate 72.49
    dimethyl sulfate 201.68
    ethyl butyrate 116.37
    methyl lactate 99.03
    butyl lactate 61.66
    diethyl carbonate 86.99
    propanediol butyl ether 83.67
    triethyl orthoformate 91.96
    p-tert-butyltoluene 42.08
    methyl 4-tert-butylbenzoate 109.28
    morpholine 356.37
    tert-butylamine 99.53
    n-dodecanol 31.49
    dimethoxymethane 331.86
    ethylene carbonate 136.67
    cyrene 151.18
    2-ethoxyethyl acetate 111.48
    2-ethylhexyl acetate 77.19
    1,2,4-trichlorobenzene 128.28
    4-methylpyridine 217.66
    dibutyl ether 77.27
    2,6-dimethyl-4-heptanol 43.01
    DEF 296.5
    dimethyl isosorbide 193.47
    tetrachloroethylene 270.16
    eugenol 108.46
    triacetin 115.14
    span 80 84.41
    1,4-butanediol 82.28
    1,1-dichloroethane 197.6
    2-methyl-1-pentanol 89.63
    methyl formate 321.81
    2-methyl-1-butanol 90.11
    n-decane 14.94
    butyronitrile 164.91
    3,7-dimethyl-1-octanol 53.72
    1-chlorooctane 44.03
    1-chlorotetradecane 19.51
    n-nonane 15.35
    undecane 11.37
    tert-butylcyclohexane 16.84
    cyclooctane 16.09
    cyclopentanol 140.61
    tetrahydropyran 234.99
    tert-amyl methyl ether 145.05
    2,5,8-trioxanonane 224.69
    1-hexene 57.95
    2-isopropoxyethanol 153.7
    2,2,2-trifluoroethanol 201.77
    methyl butyrate 171.65

    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