Bromoethyl PCA

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  • Identifiers

    CAS number
    835913-39-8

    Molecular formula
    C7H10BrNO3

    SMILES
    C1CC(=O)NC1C(=O)OCCBr

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  • Odor profile

    Fragrance
    Odorless 47.04%
    Sweet 40.75%
    Nutty 30.91%
    Caramellic 30.89%
    Roasted 27.13%
    Buttery 26.24%
    Popcorn 24.2%
    Savory 23.69%
    Burnt 21.34%
    Ethereal 19.36%

     

    Flavor
    Bitter 52.22%
    Odorless 42.98%
    Very mild 27.59%
    Bland 24.81%
    Sweet-like 22.91%
    Yeast 21.0%
    Mild 20.94%
    Taco 20.19%
    Bread crust 19.45%
    Roasted peanuts 19.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    7.0 (neutral)

    Molecular weight
    236.06 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    435°C

    Flash point

    • 179.87 ˚C est.

  • Synonyms

    • Bromoethyl PCA
    • Vamactive 46
    • Bromoethyl PCA [INCI]
    • UNII-381AK1XE4M
    • Proline, 5-oxo-, 2-bromoethyl ester
    • 381AK1XE4M
    • (+/-)-Proline, 5-oxo-, 2-bromoethyl ester
    • 835913-39-8
    • Q27256719
    • 835913-39-8

  • Applications

    Bromoethyl PCA (CAS 835913-39-8) is commonly used as an intermediate in organic synthesis, serving as a building block to introduce a bromoethyl functionality into other molecules; in polymer chemistry it acts as a functionalized precursor or crosslinking handle to modify plastic properties and provide reactive sites for further transformations; in coatings and inks it is used to impart reactive functionality that can enhance adhesion, curing performance, and surface functionality; in adhesives it serves as a reactive precursor that can be incorporated into polymer networks to improve bonding performance; in electronics it may be evaluated as a building block for surface functionalization or formulations used in coating and patterning processes, with suitability depending on formulation design and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 54.58
    methanol 107.32
    isopropanol 36.53
    water 23.91
    ethyl acetate 41.3
    n-propanol 39.8
    acetone 159.04
    n-butanol 36.25
    acetonitrile 91.96
    DMF 381.49
    toluene 15.61
    isobutanol 31.05
    1,4-dioxane 83.94
    methyl acetate 69.32
    THF 117.35
    2-butanone 78.8
    n-pentanol 39.09
    sec-butanol 33.62
    n-hexane 1.32
    ethylene glycol 43.04
    NMP 304.64
    cyclohexane 2.33
    DMSO 474.24
    n-butyl acetate 38.65
    n-octanol 17.73
    chloroform 68.12
    n-propyl acetate 47.71
    acetic acid 192.55
    dichloromethane 103.0
    cyclohexanone 108.87
    propylene glycol 27.26
    isopropyl acetate 30.68
    DMAc 360.99
    2-ethoxyethanol 117.24
    isopentanol 36.12
    n-heptane 1.93
    ethyl formate 66.92
    1,2-dichloroethane 63.01
    n-hexanol 24.69
    2-methoxyethanol 143.19
    isobutyl acetate 29.08
    tetrachloromethane 7.2
    n-pentyl acetate 31.5
    transcutol 189.27
    n-heptanol 18.89
    ethylbenzene 12.18
    MIBK 36.84
    2-propoxyethanol 74.32
    tert-butanol 40.59
    MTBE 26.41
    2-butoxyethanol 54.93
    propionic acid 58.65
    o-xylene 16.6
    formic acid 200.89
    diethyl ether 23.11
    m-xylene 14.81
    p-xylene 17.69
    chlorobenzene 30.09
    dimethyl carbonate 44.46
    n-octane 1.08
    formamide 269.8
    cyclopentanone 142.51
    2-pentanone 56.45
    anisole 44.37
    cyclopentyl methyl ether 39.53
    gamma-butyrolactone 168.05
    1-methoxy-2-propanol 85.47
    pyridine 101.39
    3-pentanone 43.11
    furfural 213.23
    n-dodecane 1.09
    diethylene glycol 92.74
    diisopropyl ether 8.92
    tert-amyl alcohol 39.52
    acetylacetone 86.3
    n-hexadecane 1.23
    acetophenone 74.83
    methyl propionate 49.98
    isopentyl acetate 34.28
    trichloroethylene 129.45
    n-nonanol 17.0
    cyclohexanol 34.18
    benzyl alcohol 63.07
    2-ethylhexanol 18.04
    isooctanol 16.78
    dipropyl ether 17.45
    1,2-dichlorobenzene 34.96
    ethyl lactate 44.5
    propylene carbonate 87.71
    n-methylformamide 161.34
    2-pentanol 22.66
    n-pentane 1.55
    1-propoxy-2-propanol 49.88
    1-methoxy-2-propyl acetate 48.27
    2-(2-methoxypropoxy) propanol 62.0
    mesitylene 10.05
    ε-caprolactone 93.36
    p-cymene 10.47
    epichlorohydrin 142.06
    1,1,1-trichloroethane 28.13
    2-aminoethanol 54.6
    morpholine-4-carbaldehyde 238.61
    sulfolane 235.52
    2,2,4-trimethylpentane 1.49
    2-methyltetrahydrofuran 63.68
    n-hexyl acetate 34.51
    isooctane 0.98
    2-(2-butoxyethoxy)ethanol 71.83
    sec-butyl acetate 28.45
    tert-butyl acetate 32.35
    decalin 2.1
    glycerin 66.02
    diglyme 139.32
    acrylic acid 88.69
    isopropyl myristate 16.37
    n-butyric acid 58.57
    acetyl acetate 38.65
    di(2-ethylhexyl) phthalate 28.25
    ethyl propionate 37.57
    nitromethane 324.16
    1,2-diethoxyethane 48.04
    benzonitrile 65.8
    trioctyl phosphate 18.38
    1-bromopropane 19.35
    gamma-valerolactone 197.36
    n-decanol 13.58
    triethyl phosphate 26.49
    4-methyl-2-pentanol 16.98
    propionitrile 46.54
    vinylene carbonate 100.54
    1,1,2-trichlorotrifluoroethane 140.6
    DMS 43.42
    cumene 9.87
    2-octanol 13.91
    2-hexanone 49.13
    octyl acetate 22.28
    limonene 13.09
    1,2-dimethoxyethane 158.73
    ethyl orthosilicate 22.67
    tributyl phosphate 23.21
    diacetone alcohol 57.16
    N,N-dimethylaniline 43.8
    acrylonitrile 84.84
    aniline 40.02
    1,3-propanediol 68.46
    bromobenzene 24.17
    dibromomethane 46.36
    1,1,2,2-tetrachloroethane 81.49
    2-methyl-cyclohexyl acetate 32.91
    tetrabutyl urea 38.9
    diisobutyl methanol 12.14
    2-phenylethanol 41.02
    styrene 16.38
    dioctyl adipate 33.17
    dimethyl sulfate 103.89
    ethyl butyrate 37.46
    methyl lactate 54.75
    butyl lactate 36.95
    diethyl carbonate 30.77
    propanediol butyl ether 55.37
    triethyl orthoformate 29.18
    p-tert-butyltoluene 9.35
    methyl 4-tert-butylbenzoate 52.95
    morpholine 100.15
    tert-butylamine 18.54
    n-dodecanol 10.94
    dimethoxymethane 112.98
    ethylene carbonate 70.48
    cyrene 97.52
    2-ethoxyethyl acetate 50.7
    2-ethylhexyl acetate 27.47
    1,2,4-trichlorobenzene 45.21
    4-methylpyridine 85.68
    dibutyl ether 16.48
    2,6-dimethyl-4-heptanol 12.14
    DEF 97.72
    dimethyl isosorbide 95.71
    tetrachloroethylene 53.55
    eugenol 60.31
    triacetin 57.93
    span 80 47.81
    1,4-butanediol 49.07
    1,1-dichloroethane 34.8
    2-methyl-1-pentanol 37.38
    methyl formate 139.31
    2-methyl-1-butanol 34.33
    n-decane 1.65
    butyronitrile 46.83
    3,7-dimethyl-1-octanol 18.61
    1-chlorooctane 7.53
    1-chlorotetradecane 3.72
    n-nonane 1.42
    undecane 1.3
    tert-butylcyclohexane 1.69
    cyclooctane 1.17
    cyclopentanol 43.73
    tetrahydropyran 43.99
    tert-amyl methyl ether 24.29
    2,5,8-trioxanonane 103.46
    1-hexene 6.23
    2-isopropoxyethanol 74.47
    2,2,2-trifluoroethanol 112.94
    methyl butyrate 58.81

    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