Chloroethyl PCA

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  • Identifiers

    CAS number
    159852-64-9

    Molecular formula
    C7H10ClNO3

    SMILES
    C1CC(=O)NC1C(=O)OCCCl

    Safety labels

  • Odor profile

    Fragrance
    Odorless 45.88%
    Sweet 43.92%
    Caramellic 33.19%
    Nutty 30.35%
    Buttery 27.72%
    Roasted 24.51%
    Popcorn 22.6%
    Burnt 21.84%
    Savory 21.7%
    Ethereal 19.95%

     

    Flavor
    Bitter 52.32%
    Odorless 43.34%
    Very mild 28.34%
    Bland 24.76%
    Sweet-like 23.05%
    Yeast 20.91%
    Mild 20.59%
    Taco 19.96%
    Roasted peanuts 19.32%
    Bread crust 19.29%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.2

    pKa est.
    6.59 (neutral)

    Molecular weight
    191.61 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    408°C

    Flash point

    • 180.49 ˚C est.

  • Synonyms

    • Chloroethyl PCA
    • Vamactive 49
    • 159852-64-9
    • Proline, 5-oxo-, 2-chloroethyl ester
    • DL-Proline, 5-oxo-, 2-chloroethyl ester
    • UNII-B472383204
    • B472383204
    • DTXSID90936182
    • Q27274339
    • 2-Chloroethyl 5-hydroxy-3,4-dihydro-2H-pyrrole-2-carboxylate
    • 159852-64-9

  • Applications

    Chloroethyl PCA (CAS 159852-64-9) is an intermediate chemical used in the synthesis of specialty chemicals. In industrial practice, it is commonly employed as a building block or precursor in chemical manufacturing, with roles as a crosslinking or functionalizing agent for polymers and plastics and in plastic modification processes. It is also evaluated for applications in coatings and inks as a functionalization agent to enable surface bonding. Additionally, it may serve as a precursor for adhesive formulations and could be considered as an intermediate in pharmaceutical synthesis at development stage, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 127.12
    methanol 364.07
    isopropanol 65.31
    water 143.09
    ethyl acetate 44.72
    n-propanol 60.01
    acetone 242.56
    n-butanol 45.73
    acetonitrile 201.48
    DMF 1034.06
    toluene 14.8
    isobutanol 44.18
    1,4-dioxane 99.29
    methyl acetate 82.34
    THF 126.18
    2-butanone 93.67
    n-pentanol 48.39
    sec-butanol 44.4
    n-hexane 1.32
    ethylene glycol 111.18
    NMP 625.12
    cyclohexane 1.72
    DMSO 1370.81
    n-butyl acetate 43.01
    n-octanol 19.9
    chloroform 89.67
    n-propyl acetate 54.74
    acetic acid 509.28
    dichloromethane 182.5
    cyclohexanone 140.17
    propylene glycol 55.36
    isopropyl acetate 30.21
    DMAc 781.62
    2-ethoxyethanol 192.96
    isopentanol 48.21
    n-heptane 1.51
    ethyl formate 119.34
    1,2-dichloroethane 111.03
    n-hexanol 24.78
    2-methoxyethanol 266.05
    isobutyl acetate 26.61
    tetrachloromethane 8.01
    n-pentyl acetate 31.86
    transcutol 326.96
    n-heptanol 18.04
    ethylbenzene 14.03
    MIBK 38.98
    2-propoxyethanol 93.44
    tert-butanol 68.15
    MTBE 30.25
    2-butoxyethanol 64.24
    propionic acid 108.63
    o-xylene 18.15
    formic acid 764.3
    diethyl ether 19.91
    m-xylene 15.09
    p-xylene 23.65
    chlorobenzene 39.93
    dimethyl carbonate 52.7
    n-octane 0.92
    formamide 1027.04
    cyclopentanone 200.22
    2-pentanone 56.45
    anisole 60.2
    cyclopentyl methyl ether 36.59
    gamma-butyrolactone 295.98
    1-methoxy-2-propanol 127.94
    pyridine 147.69
    3-pentanone 38.93
    furfural 425.83
    n-dodecane 0.97
    diethylene glycol 133.07
    diisopropyl ether 7.03
    tert-amyl alcohol 57.16
    acetylacetone 108.69
    n-hexadecane 1.09
    acetophenone 106.2
    methyl propionate 56.06
    isopentyl acetate 37.52
    trichloroethylene 219.56
    n-nonanol 17.75
    cyclohexanol 36.81
    benzyl alcohol 91.67
    2-ethylhexanol 17.23
    isooctanol 16.3
    dipropyl ether 14.74
    1,2-dichlorobenzene 47.79
    ethyl lactate 52.24
    propylene carbonate 132.99
    n-methylformamide 508.07
    2-pentanol 24.29
    n-pentane 1.2
    1-propoxy-2-propanol 52.66
    1-methoxy-2-propyl acetate 51.63
    2-(2-methoxypropoxy) propanol 80.05
    mesitylene 10.24
    ε-caprolactone 128.1
    p-cymene 10.86
    epichlorohydrin 238.58
    1,1,1-trichloroethane 34.8
    2-aminoethanol 124.57
    morpholine-4-carbaldehyde 410.52
    sulfolane 456.19
    2,2,4-trimethylpentane 1.45
    2-methyltetrahydrofuran 68.47
    n-hexyl acetate 38.28
    isooctane 0.81
    2-(2-butoxyethoxy)ethanol 91.78
    sec-butyl acetate 27.29
    tert-butyl acetate 32.61
    decalin 1.91
    glycerin 129.9
    diglyme 202.24
    acrylic acid 168.83
    isopropyl myristate 14.53
    n-butyric acid 94.35
    acetyl acetate 48.33
    di(2-ethylhexyl) phthalate 30.0
    ethyl propionate 40.39
    nitromethane 835.07
    1,2-diethoxyethane 52.95
    benzonitrile 110.71
    trioctyl phosphate 18.38
    1-bromopropane 25.4
    gamma-valerolactone 336.38
    n-decanol 13.26
    triethyl phosphate 28.71
    4-methyl-2-pentanol 18.82
    propionitrile 70.81
    vinylene carbonate 155.81
    1,1,2-trichlorotrifluoroethane 233.78
    DMS 52.19
    cumene 12.02
    2-octanol 13.03
    2-hexanone 54.31
    octyl acetate 21.63
    limonene 13.44
    1,2-dimethoxyethane 254.02
    ethyl orthosilicate 23.24
    tributyl phosphate 25.16
    diacetone alcohol 72.04
    N,N-dimethylaniline 58.39
    acrylonitrile 173.1
    aniline 50.69
    1,3-propanediol 124.26
    bromobenzene 31.43
    dibromomethane 70.59
    1,1,2,2-tetrachloroethane 126.79
    2-methyl-cyclohexyl acetate 35.51
    tetrabutyl urea 43.14
    diisobutyl methanol 11.46
    2-phenylethanol 45.62
    styrene 20.47
    dioctyl adipate 35.84
    dimethyl sulfate 162.65
    ethyl butyrate 40.35
    methyl lactate 73.48
    butyl lactate 43.69
    diethyl carbonate 35.91
    propanediol butyl ether 79.06
    triethyl orthoformate 29.77
    p-tert-butyltoluene 9.14
    methyl 4-tert-butylbenzoate 64.79
    morpholine 132.28
    tert-butylamine 26.63
    n-dodecanol 9.88
    dimethoxymethane 169.1
    ethylene carbonate 103.73
    cyrene 126.12
    2-ethoxyethyl acetate 54.87
    2-ethylhexyl acetate 28.22
    1,2,4-trichlorobenzene 58.87
    4-methylpyridine 142.03
    dibutyl ether 17.11
    2,6-dimethyl-4-heptanol 11.46
    DEF 148.49
    dimethyl isosorbide 119.19
    tetrachloroethylene 79.52
    eugenol 73.32
    triacetin 68.64
    span 80 55.6
    1,4-butanediol 83.95
    1,1-dichloroethane 50.88
    2-methyl-1-pentanol 46.84
    methyl formate 382.64
    2-methyl-1-butanol 42.5
    n-decane 1.48
    butyronitrile 69.44
    3,7-dimethyl-1-octanol 20.38
    1-chlorooctane 7.24
    1-chlorotetradecane 3.31
    n-nonane 1.3
    undecane 1.15
    tert-butylcyclohexane 1.63
    cyclooctane 0.84
    cyclopentanol 50.69
    tetrahydropyran 40.72
    tert-amyl methyl ether 26.19
    2,5,8-trioxanonane 140.45
    1-hexene 6.77
    2-isopropoxyethanol 99.18
    2,2,2-trifluoroethanol 229.87
    methyl butyrate 76.17

    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