Phenoxyethyl PCA

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  • Identifiers

    CAS number
    835913-42-3

    Molecular formula
    C13H15NO4

    SMILES
    C1CC(=O)N[C@@H]1C(=O)OCCOC2=CC=CC=C2

    Safety labels

  • Odor profile

    Fragrance
    Sweet 48.67%
    Odorless 33.46%
    Caramellic 29.72%
    Nutty 26.55%
    Spicy 23.5%
    Vanilla 22.76%
    Buttery 22.64%
    Fruity 21.69%
    Balsamic 20.01%
    Honey 19.59%

     

    Flavor
    Bitter 63.32%
    Odorless 26.41%
    Bland 22.08%
    Sweet-like 20.67%
    Ethyl benzoate 20.53%
    Very mild 20.47%
    Faint 20.23%
    Orange flower 19.77%
    Lovage 19.7%
    Orange blossom 19.65%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.2

    pKa est.
    6.67 (neutral)

    Molecular weight
    249.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    551°C

    Flash point

    • 205.83 ˚C est.

  • Synonyms

    • Phenoxyethyl PCA
    • Vamactive 45
    • Phenoxyethyl PCA [INCI]
    • UNII-P9KE3500DH
    • L-Proline, 5-oxo-, 2-phenoxyethyl ester
    • P9KE3500DH
    • 835913-42-3
    • RefChem:202600
    • DTXSID101021848
    • 835913-41-2
    • Q27286417
    • 835913-41-2

  • Applications

    Phenoxyethyl PCA (CAS 835913-42-3) may be used as a solvent or co-solvent in industrial manufacturing and formulation of coatings, inks, adhesives, and cleaners; as an intermediate in chemical synthesis; as a plasticizer or stabilizer in polymer formulations; in cosmetics and personal care, it may act as a solvent and carrier for fragrances or other additives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 41.96
    methanol 110.63
    isopropanol 23.52
    water 6.44
    ethyl acetate 68.57
    n-propanol 24.47
    acetone 162.31
    n-butanol 22.27
    acetonitrile 163.07
    DMF 294.0
    toluene 10.57
    isobutanol 17.69
    1,4-dioxane 86.41
    methyl acetate 88.37
    THF 149.1
    2-butanone 79.07
    n-pentanol 27.61
    sec-butanol 23.91
    n-hexane 0.6
    ethylene glycol 32.19
    NMP 167.75
    cyclohexane 0.65
    DMSO 879.99
    n-butyl acetate 36.96
    n-octanol 10.2
    chloroform 124.71
    n-propyl acetate 49.09
    acetic acid 214.11
    dichloromethane 268.52
    cyclohexanone 82.72
    propylene glycol 21.98
    isopropyl acetate 37.07
    DMAc 421.76
    2-ethoxyethanol 141.35
    isopentanol 26.74
    n-heptane 0.74
    ethyl formate 64.73
    1,2-dichloroethane 128.79
    n-hexanol 14.16
    2-methoxyethanol 152.33
    isobutyl acetate 24.16
    tetrachloromethane 5.63
    n-pentyl acetate 18.02
    transcutol 353.08
    n-heptanol 9.25
    ethylbenzene 9.93
    MIBK 33.12
    2-propoxyethanol 68.84
    tert-butanol 34.19
    MTBE 25.34
    2-butoxyethanol 37.79
    propionic acid 53.17
    o-xylene 10.67
    formic acid 220.12
    diethyl ether 23.01
    m-xylene 8.6
    p-xylene 13.73
    chlorobenzene 29.9
    dimethyl carbonate 59.17
    n-octane 0.56
    formamide 423.35
    cyclopentanone 135.69
    2-pentanone 48.44
    anisole 46.12
    cyclopentyl methyl ether 33.45
    gamma-butyrolactone 203.07
    1-methoxy-2-propanol 82.01
    pyridine 98.54
    3-pentanone 40.23
    furfural 214.28
    n-dodecane 0.73
    diethylene glycol 90.63
    diisopropyl ether 6.25
    tert-amyl alcohol 33.44
    acetylacetone 111.89
    n-hexadecane 0.82
    acetophenone 61.58
    methyl propionate 64.0
    isopentyl acetate 34.04
    trichloroethylene 242.74
    n-nonanol 10.53
    cyclohexanol 18.34
    benzyl alcohol 46.32
    2-ethylhexanol 11.08
    isooctanol 9.07
    dipropyl ether 14.85
    1,2-dichlorobenzene 36.18
    ethyl lactate 38.57
    propylene carbonate 89.28
    n-methylformamide 156.56
    2-pentanol 14.54
    n-pentane 0.37
    1-propoxy-2-propanol 41.33
    1-methoxy-2-propyl acetate 54.3
    2-(2-methoxypropoxy) propanol 67.55
    mesitylene 5.89
    ε-caprolactone 79.52
    p-cymene 7.26
    epichlorohydrin 245.39
    1,1,1-trichloroethane 39.41
    2-aminoethanol 42.54
    morpholine-4-carbaldehyde 200.58
    sulfolane 238.6
    2,2,4-trimethylpentane 0.72
    2-methyltetrahydrofuran 60.37
    n-hexyl acetate 25.68
    isooctane 0.42
    2-(2-butoxyethoxy)ethanol 77.98
    sec-butyl acetate 29.76
    tert-butyl acetate 35.92
    decalin 1.17
    glycerin 61.47
    diglyme 173.0
    acrylic acid 74.71
    isopropyl myristate 12.91
    n-butyric acid 59.96
    acetyl acetate 65.19
    di(2-ethylhexyl) phthalate 19.58
    ethyl propionate 43.53
    nitromethane 494.01
    1,2-diethoxyethane 60.54
    benzonitrile 59.45
    trioctyl phosphate 11.32
    1-bromopropane 25.45
    gamma-valerolactone 190.15
    n-decanol 8.59
    triethyl phosphate 26.77
    4-methyl-2-pentanol 11.66
    propionitrile 58.7
    vinylene carbonate 89.36
    1,1,2-trichlorotrifluoroethane 151.67
    DMS 49.96
    cumene 7.77
    2-octanol 6.95
    2-hexanone 41.95
    octyl acetate 16.03
    limonene 8.79
    1,2-dimethoxyethane 185.38
    ethyl orthosilicate 22.7
    tributyl phosphate 17.45
    diacetone alcohol 55.69
    N,N-dimethylaniline 33.14
    acrylonitrile 112.98
    aniline 29.55
    1,3-propanediol 55.72
    bromobenzene 28.66
    dibromomethane 93.63
    1,1,2,2-tetrachloroethane 135.9
    2-methyl-cyclohexyl acetate 29.3
    tetrabutyl urea 26.64
    diisobutyl methanol 8.48
    2-phenylethanol 30.05
    styrene 14.21
    dioctyl adipate 27.35
    dimethyl sulfate 127.96
    ethyl butyrate 39.51
    methyl lactate 50.69
    butyl lactate 24.81
    diethyl carbonate 35.3
    propanediol butyl ether 39.98
    triethyl orthoformate 30.82
    p-tert-butyltoluene 5.93
    methyl 4-tert-butylbenzoate 45.52
    morpholine 97.13
    tert-butylamine 12.54
    n-dodecanol 7.04
    dimethoxymethane 133.12
    ethylene carbonate 70.09
    cyrene 72.52
    2-ethoxyethyl acetate 41.99
    2-ethylhexyl acetate 24.25
    1,2,4-trichlorobenzene 45.93
    4-methylpyridine 73.13
    dibutyl ether 16.86
    2,6-dimethyl-4-heptanol 8.48
    DEF 92.15
    dimethyl isosorbide 99.51
    tetrachloroethylene 70.44
    eugenol 48.36
    triacetin 60.85
    span 80 36.51
    1,4-butanediol 39.21
    1,1-dichloroethane 58.39
    2-methyl-1-pentanol 29.56
    methyl formate 130.79
    2-methyl-1-butanol 23.44
    n-decane 1.09
    butyronitrile 47.33
    3,7-dimethyl-1-octanol 13.03
    1-chlorooctane 5.93
    1-chlorotetradecane 2.94
    n-nonane 0.87
    undecane 0.86
    tert-butylcyclohexane 0.96
    cyclooctane 0.36
    cyclopentanol 22.58
    tetrahydropyran 35.25
    tert-amyl methyl ether 24.55
    2,5,8-trioxanonane 126.73
    1-hexene 4.4
    2-isopropoxyethanol 76.35
    2,2,2-trifluoroethanol 106.06
    methyl butyrate 63.07

    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