Chlorocholine

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  • Identifiers

    CAS number
    7003-89-6

    Molecular formula
    C5H13ClN+

    SMILES
    C[N+](C)(C)CCCl

    Safety labels

  • Odor profile

    Fragrance
    Fishy 40.83%
    Fermented 34.33%
    Cheesy 34.28%
    Mint 33.78%
    Oily 32.32%
    Camphoreous 30.64%
    Musty 28.75%
    Fresh 27.07%
    Pungent 26.07%
    Solvent 25.9%

     

    Flavor
    Sulfurous 36.46%
    Meaty 27.14%
    Sulfury 24.7%
    Onion 23.34%
    Mild 21.88%
    Bloody 21.82%
    Glue 21.37%
    Yeasty 21.03%
    Skunky 20.72%
    Bland 20.7%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.5 (neutral)

    Molecular weight
    122.62 g/mol

    Flash point

    • -69.61 ˚C est.

  • Synonyms

    • Chlormequat
    • 7003-89-6
    • Chlorocholine
    • (2-CHLOROETHYL)TRIMETHYLAMMONIUM
    • 2-Chloro-N,N,N-trimethylethanaminium
    • 8SUZ1123XX
    • DTXSID4048064
    • CHEBI:81850
    • RefChem:575664
    • DTXCID5028035
    • Ethanaminium, 2-chloro-N,N,N-trimethyl-
    • 2-chloroethyl(trimethyl)azanium
    • CHEMBL341956
    • 2-chloro-N,N,N-trimethylethan-1-aminium
    • CHEMBL118539
    • Chlormequat [BSI:ISO]
    • UNII-8SUZ1123XX
    • Chlorcholinchloride
    • 2-Chloroethyltrimethylammonium ion
    • CHLORMEQUAT [ISO]
    • SCHEMBL22644
    • SCHEMBL8975631
    • 2-chloroethyl(trimethyl)ammonium
    • JUZXDNPBRPUIOR-UHFFFAOYSA-N
    • (beta-chloroethyl)trimethylammonium
    • trimethyl-(2-chloroethyl)-ammonium
    • BDBM50055170
    • trimethyl-(beta-chloroethyl)-ammonium
    • NCGC00166057-01
    • NCGC00166057-02
    • NS00010002
    • (2-Chloro-ethyl)-trimethyl-ammonium; chloride
    • C18585
    • Q423860
    • InChI=1/C5H13ClN/c1-7(2,3)5-4-6/h4-5H2,1-3H3/q+
    • 7003-89-6

  • Applications

    Chlorocholine (CAS 7003-89-6) is primarily used as an intermediate in organic synthesis and as a building block for quaternary ammonium compounds; in industry it is commonly evaluated as a precursor to cationic surfactants for cleaners, coatings, and personal care products; it may also serve as a reactive intermediate or processing aid in polymer and plastics formulations to improve compatibility or process stability; likewise, it can be used as a precursor for adhesive formulations and other specialty chemical products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 279.48
    methanol 402.14
    isopropanol 138.17
    water 62.33
    ethyl acetate 78.88
    n-propanol 218.61
    acetone 68.51
    n-butanol 159.47
    acetonitrile 81.99
    DMF 99.14
    toluene 32.88
    isobutanol 127.08
    1,4-dioxane 155.33
    methyl acetate 101.31
    THF 185.31
    2-butanone 80.13
    n-pentanol 61.49
    sec-butanol 144.87
    n-hexane 20.25
    ethylene glycol 215.73
    NMP 202.5
    cyclohexane 51.96
    DMSO 73.36
    n-butyl acetate 110.77
    n-octanol 78.62
    chloroform 408.4
    n-propyl acetate 51.02
    acetic acid 644.05
    dichloromethane 229.61
    cyclohexanone 143.32
    propylene glycol 197.9
    isopropyl acetate 38.5
    DMAc 119.23
    2-ethoxyethanol 114.3
    isopentanol 74.85
    n-heptane 55.21
    ethyl formate 98.65
    1,2-dichloroethane 95.58
    n-hexanol 172.62
    2-methoxyethanol 265.01
    isobutyl acetate 37.01
    tetrachloromethane 156.89
    n-pentyl acetate 64.56
    transcutol 243.47
    n-heptanol 111.64
    ethylbenzene 17.67
    MIBK 22.53
    2-propoxyethanol 225.16
    tert-butanol 123.76
    MTBE 58.93
    2-butoxyethanol 158.9
    propionic acid 273.49
    o-xylene 33.22
    formic acid 460.44
    diethyl ether 63.81
    m-xylene 23.28
    p-xylene 27.8
    chlorobenzene 68.4
    dimethyl carbonate 35.41
    n-octane 15.6
    formamide 235.16
    cyclopentanone 151.45
    2-pentanone 47.92
    anisole 39.91
    cyclopentyl methyl ether 100.15
    gamma-butyrolactone 203.11
    1-methoxy-2-propanol 143.12
    pyridine 130.0
    3-pentanone 55.96
    furfural 215.19
    n-dodecane 9.84
    diethylene glycol 199.3
    diisopropyl ether 17.2
    tert-amyl alcohol 131.72
    acetylacetone 44.15
    n-hexadecane 10.28
    acetophenone 45.6
    methyl propionate 78.34
    isopentyl acetate 85.6
    trichloroethylene 245.78
    n-nonanol 68.08
    cyclohexanol 166.72
    benzyl alcohol 55.38
    2-ethylhexanol 112.15
    isooctanol 73.68
    dipropyl ether 92.69
    1,2-dichlorobenzene 78.85
    ethyl lactate 55.19
    propylene carbonate 137.1
    n-methylformamide 139.44
    2-pentanol 83.03
    n-pentane 30.0
    1-propoxy-2-propanol 183.26
    1-methoxy-2-propyl acetate 88.35
    2-(2-methoxypropoxy) propanol 99.44
    mesitylene 15.69
    ε-caprolactone 160.22
    p-cymene 45.66
    epichlorohydrin 148.52
    1,1,1-trichloroethane 148.14
    2-aminoethanol 290.46
    morpholine-4-carbaldehyde 173.63
    sulfolane 198.65
    2,2,4-trimethylpentane 18.04
    2-methyltetrahydrofuran 155.29
    n-hexyl acetate 82.88
    isooctane 7.37
    2-(2-butoxyethoxy)ethanol 131.84
    sec-butyl acetate 31.66
    tert-butyl acetate 41.85
    decalin 15.19
    glycerin 256.3
    diglyme 185.55
    acrylic acid 282.98
    isopropyl myristate 33.68
    n-butyric acid 237.48
    acetyl acetate 63.03
    di(2-ethylhexyl) phthalate 50.18
    ethyl propionate 46.6
    nitromethane 238.06
    1,2-diethoxyethane 67.84
    benzonitrile 61.98
    trioctyl phosphate 40.8
    1-bromopropane 74.93
    gamma-valerolactone 188.39
    n-decanol 50.56
    triethyl phosphate 53.13
    4-methyl-2-pentanol 32.31
    propionitrile 80.83
    vinylene carbonate 136.9
    1,1,2-trichlorotrifluoroethane 309.22
    DMS 58.24
    cumene 17.42
    2-octanol 59.88
    2-hexanone 36.4
    octyl acetate 53.95
    limonene 72.46
    1,2-dimethoxyethane 95.59
    ethyl orthosilicate 56.83
    tributyl phosphate 45.38
    diacetone alcohol 63.04
    N,N-dimethylaniline 34.1
    acrylonitrile 99.71
    aniline 90.77
    1,3-propanediol 229.08
    bromobenzene 52.94
    dibromomethane 173.13
    1,1,2,2-tetrachloroethane 228.17
    2-methyl-cyclohexyl acetate 82.82
    tetrabutyl urea 49.74
    diisobutyl methanol 47.89
    2-phenylethanol 96.35
    styrene 20.43
    dioctyl adipate 53.57
    dimethyl sulfate 53.06
    ethyl butyrate 80.23
    methyl lactate 82.19
    butyl lactate 84.49
    diethyl carbonate 59.23
    propanediol butyl ether 127.5
    triethyl orthoformate 77.48
    p-tert-butyltoluene 45.77
    methyl 4-tert-butylbenzoate 80.01
    morpholine 202.39
    tert-butylamine 94.97
    n-dodecanol 39.27
    dimethoxymethane 65.78
    ethylene carbonate 106.12
    cyrene 87.17
    2-ethoxyethyl acetate 75.09
    2-ethylhexyl acetate 79.58
    1,2,4-trichlorobenzene 113.76
    4-methylpyridine 85.3
    dibutyl ether 47.1
    2,6-dimethyl-4-heptanol 47.89
    DEF 75.61
    dimethyl isosorbide 137.54
    tetrachloroethylene 242.89
    eugenol 87.89
    triacetin 91.36
    span 80 127.56
    1,4-butanediol 84.34
    1,1-dichloroethane 117.83
    2-methyl-1-pentanol 44.85
    methyl formate 107.06
    2-methyl-1-butanol 109.44
    n-decane 16.89
    butyronitrile 71.59
    3,7-dimethyl-1-octanol 58.78
    1-chlorooctane 42.38
    1-chlorotetradecane 18.82
    n-nonane 17.02
    undecane 12.23
    tert-butylcyclohexane 16.59
    cyclooctane 17.34
    cyclopentanol 188.23
    tetrahydropyran 145.51
    tert-amyl methyl ether 63.29
    2,5,8-trioxanonane 131.01
    1-hexene 35.18
    2-isopropoxyethanol 72.23
    2,2,2-trifluoroethanol 309.4
    methyl butyrate 58.33

    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