Pyroglutamylamidoethyl indole

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  • Identifiers

    CAS number
    219695-03-1

    Molecular formula
    C15H17N3O2

    SMILES
    C1CC(=O)N[C@@H]1C(=O)NCCC2=CNC3=CC=CC=C32

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.11%
    Savory 37.17%
    Meaty 31.48%
    Cooked 28.04%
    Roasted 24.28%
    Cooling 22.95%
    Fishy 21.91%
    Burnt 21.69%
    Animal 20.26%
    Popcorn 18.44%

     

    Flavor
    Bitter 86.41%
    Odorless 39.37%
    Bland 24.34%
    Sweet-like 20.61%
    Nitrile 19.71%
    Cedarleaf 19.2%
    Very strong 18.65%
    Indole 18.59%
    Cereal 18.5%
    Taco 18.27%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.3

    pKa est.
    7.07 (neutral)

    Molecular weight
    271.31 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    975°C

    Flash point

    • 275.93 ˚C est.

  • Synonyms

    • Pyroglutamylamidoethyl indole
    • 9V365LE3DX
    • UNII-9V365LE3DX
    • 219695-03-1
    • DTXSID40176379
    • 2-Pyrrolidinecarboxamide, N-(2-(1H-indol-3-yl)ethyl)-5-oxo-, (2S)-
    • PYROGLUTAMYLAMIDOETHYL INDOLE [WHO-DD]
    • RefChem:177849
    • DTXCID7098870
    • PYROGLUTAMYLAMIDOETHYL INDOLE [INCI]
    • CHEMBL4239293
    • LFXLWPKXAQBEEB-ZDUSSCGKSA-N
    • N-[2-(1H-Indol-3-yl)ethyl]-5-oxo-L-prolinamide
    • Q27273270
    • 219695-03-1

  • Applications

    Pyroglutamylamidoethyl indole (CAS 219695-03-1) is primarily applied as an odorant and fragrance ingredient in perfumery, contributing distinctive notes derived from the indole moiety. In cosmetics and personal care, it is evaluated as a fragrance component that can be formulated into creams, lotions, shampoos, and similar products to impart nuanced scent. In household products, it may be used as a fragrance additive for air fresheners, detergents, and cleaners to enhance aroma profiles. In industrial manufacturing, it can serve as an intermediate or building block for the synthesis of more complex indole-containing compounds used in specialty chemicals. Additional exploration exists for its use in coatings or inks where fragrance characteristics are desired in surface formulations. Use should follow local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.39
    methanol 12.6
    isopropanol 2.57
    water 0.45
    ethyl acetate 1.15
    n-propanol 3.95
    acetone 4.23
    n-butanol 3.6
    acetonitrile 0.86
    DMF 76.7
    toluene 0.04
    isobutanol 2.48
    1,4-dioxane 2.18
    methyl acetate 2.25
    THF 9.66
    2-butanone 6.08
    n-pentanol 3.9
    sec-butanol 3.4
    n-hexane 0.02
    ethylene glycol 7.08
    NMP 14.46
    cyclohexane 0.0
    DMSO 40.47
    n-butyl acetate 1.57
    n-octanol 0.68
    chloroform 1.17
    n-propyl acetate 2.01
    acetic acid 13.55
    dichloromethane 1.3
    cyclohexanone 3.66
    propylene glycol 9.14
    isopropyl acetate 1.01
    DMAc 83.07
    2-ethoxyethanol 43.31
    isopentanol 3.47
    n-heptane 0.01
    ethyl formate 3.15
    1,2-dichloroethane 0.72
    n-hexanol 1.37
    2-methoxyethanol 62.37
    isobutyl acetate 1.45
    tetrachloromethane 0.11
    n-pentyl acetate 1.83
    transcutol 49.76
    n-heptanol 1.31
    ethylbenzene 0.09
    MIBK 1.95
    2-propoxyethanol 20.73
    tert-butanol 2.01
    MTBE 0.69
    2-butoxyethanol 13.27
    propionic acid 4.85
    o-xylene 0.05
    formic acid 31.11
    diethyl ether 0.44
    m-xylene 0.05
    p-xylene 0.2
    chlorobenzene 0.18
    dimethyl carbonate 2.08
    n-octane 0.01
    formamide 49.13
    cyclopentanone 8.02
    2-pentanone 2.8
    anisole 0.99
    cyclopentyl methyl ether 0.69
    gamma-butyrolactone 9.25
    1-methoxy-2-propanol 29.55
    pyridine 1.88
    3-pentanone 1.59
    furfural 15.7
    n-dodecane 0.02
    diethylene glycol 32.1
    diisopropyl ether 0.14
    tert-amyl alcohol 3.01
    acetylacetone 4.07
    n-hexadecane 0.02
    acetophenone 2.15
    methyl propionate 2.06
    isopentyl acetate 2.11
    trichloroethylene 2.35
    n-nonanol 0.87
    cyclohexanol 0.8
    benzyl alcohol 2.74
    2-ethylhexanol 0.67
    isooctanol 1.19
    dipropyl ether 0.5
    1,2-dichlorobenzene 0.33
    ethyl lactate 5.03
    propylene carbonate 4.06
    n-methylformamide 24.96
    2-pentanol 1.43
    n-pentane 0.01
    1-propoxy-2-propanol 8.96
    1-methoxy-2-propyl acetate 3.95
    2-(2-methoxypropoxy) propanol 12.99
    mesitylene 0.05
    ε-caprolactone 4.8
    p-cymene 0.13
    epichlorohydrin 12.06
    1,1,1-trichloroethane 0.32
    2-aminoethanol 14.19
    morpholine-4-carbaldehyde 24.75
    sulfolane 14.7
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 2.09
    n-hexyl acetate 1.96
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 18.63
    sec-butyl acetate 1.3
    tert-butyl acetate 1.24
    decalin 0.01
    glycerin 31.8
    diglyme 31.32
    acrylic acid 6.44
    isopropyl myristate 0.79
    n-butyric acid 6.2
    acetyl acetate 0.89
    di(2-ethylhexyl) phthalate 2.14
    ethyl propionate 1.69
    nitromethane 22.75
    1,2-diethoxyethane 4.04
    benzonitrile 1.38
    trioctyl phosphate 1.18
    1-bromopropane 0.27
    gamma-valerolactone 25.21
    n-decanol 0.66
    triethyl phosphate 1.66
    4-methyl-2-pentanol 0.99
    propionitrile 0.96
    vinylene carbonate 3.75
    1,1,2-trichlorotrifluoroethane 18.14
    DMS 2.34
    cumene 0.12
    2-octanol 0.69
    2-hexanone 3.54
    octyl acetate 1.2
    limonene 0.14
    1,2-dimethoxyethane 29.57
    ethyl orthosilicate 1.55
    tributyl phosphate 1.73
    diacetone alcohol 6.54
    N,N-dimethylaniline 0.76
    acrylonitrile 2.25
    aniline 0.4
    1,3-propanediol 22.81
    bromobenzene 0.11
    dibromomethane 0.44
    1,1,2,2-tetrachloroethane 1.87
    2-methyl-cyclohexyl acetate 1.63
    tetrabutyl urea 3.03
    diisobutyl methanol 0.44
    2-phenylethanol 2.04
    styrene 0.11
    dioctyl adipate 1.97
    dimethyl sulfate 5.71
    ethyl butyrate 1.58
    methyl lactate 7.95
    butyl lactate 5.01
    diethyl carbonate 1.34
    propanediol butyl ether 11.64
    triethyl orthoformate 1.86
    p-tert-butyltoluene 0.11
    methyl 4-tert-butylbenzoate 3.83
    morpholine 5.66
    tert-butylamine 0.4
    n-dodecanol 0.49
    dimethoxymethane 11.9
    ethylene carbonate 2.43
    cyrene 13.43
    2-ethoxyethyl acetate 5.27
    2-ethylhexyl acetate 1.36
    1,2,4-trichlorobenzene 0.51
    4-methylpyridine 1.21
    dibutyl ether 0.76
    2,6-dimethyl-4-heptanol 0.44
    DEF 5.73
    dimethyl isosorbide 13.08
    tetrachloroethylene 1.09
    eugenol 8.77
    triacetin 4.65
    span 80 7.06
    1,4-butanediol 12.3
    1,1-dichloroethane 0.41
    2-methyl-1-pentanol 3.75
    methyl formate 11.11
    2-methyl-1-butanol 3.55
    n-decane 0.02
    butyronitrile 1.4
    3,7-dimethyl-1-octanol 0.82
    1-chlorooctane 0.13
    1-chlorotetradecane 0.07
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.0
    cyclopentanol 1.81
    tetrahydropyran 0.76
    tert-amyl methyl ether 0.87
    2,5,8-trioxanonane 21.64
    1-hexene 0.15
    2-isopropoxyethanol 16.16
    2,2,2-trifluoroethanol 7.61
    methyl butyrate 3.52

    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