N'-[N'-(2-phenylethyl)carbamimidoyl]ethanimidamide

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  • Identifiers

    CAS number
    91745-11-8

    Molecular formula
    C121H176N44

    SMILES
    CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N.CC(=NC(=NCCC1=CC=CC=C1)N)N

    Safety labels

  • Odor profile

    Fragrance
    Meaty 34.88%
    Fishy 32.83%
    Sweet 25.82%
    Cheesy 25.4%
    Savory 25.14%
    Fresh 24.73%
    Cooked 24.62%
    Roasted 24.34%
    Odorless 23.08%
    Pungent 22.38%

     

    Flavor
    Bitter 33.49%
    Mild 26.09%
    Roasted 23.36%
    Odorless 22.3%
    Nitrile 21.67%
    Gooseberry 19.75%
    Oriental 19.48%
    Scallion 19.4%
    Taco 19.31%
    Matches 19.27%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    8.65 (weak base)

    Molecular weight
    2247.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    369°C

    Flash point

    • 167.19 ˚C est.

  • Synonyms

    • 91745-11-8
    • SCHEMBL28524333
    • 91745-11-8

  • Applications

    N'-[N'-(2-phenylethyl)carbamimidoyl]ethanimidamide (CAS 91745-11-8) is a guanidine-like diamide building block used as an organic synthesis intermediate for constructing guanidine/ amidine motifs; in practice it may serve as a versatile ligand or catalyst component in coordination chemistry and related polymerization processes; it can function as a reactive intermediate or crosslinking agent in polymer and coating formulations to enable functionalization and network formation; the embedded 2-phenylethyl moiety makes it a potential fragrance-related intermediate or precursor in perfumery chemistry; and as a specialty building block it is often explored in materials science research for guanidinium-functional polymers or other functional materials, subject to applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 50.54
    methanol 98.29
    isopropanol 17.21
    water 14.87
    ethyl acetate 19.48
    n-propanol 24.46
    acetone 37.12
    n-butanol 15.95
    acetonitrile 13.12
    DMF 217.5
    toluene 3.43
    isobutanol 12.32
    1,4-dioxane 11.25
    methyl acetate 16.42
    THF 71.58
    2-butanone 17.27
    n-pentanol 12.23
    sec-butanol 9.57
    n-hexane 0.46
    ethylene glycol 64.74
    NMP 107.18
    cyclohexane 0.4
    DMSO 348.4
    n-butyl acetate 10.02
    n-octanol 4.37
    chloroform 28.27
    n-propyl acetate 8.8
    acetic acid 139.67
    dichloromethane 21.92
    cyclohexanone 28.2
    propylene glycol 71.0
    isopropyl acetate 8.83
    DMAc 152.15
    2-ethoxyethanol 47.04
    isopentanol 9.9
    n-heptane 0.45
    ethyl formate 22.43
    1,2-dichloroethane 10.58
    n-hexanol 10.58
    2-methoxyethanol 113.78
    isobutyl acetate 6.42
    tetrachloromethane 3.94
    n-pentyl acetate 6.13
    transcutol 86.62
    n-heptanol 6.2
    ethylbenzene 1.13
    MIBK 8.2
    2-propoxyethanol 48.92
    tert-butanol 11.65
    MTBE 3.55
    2-butoxyethanol 24.27
    propionic acid 51.79
    o-xylene 2.78
    formic acid 150.9
    diethyl ether 4.84
    m-xylene 3.28
    p-xylene 2.14
    chlorobenzene 6.84
    dimethyl carbonate 27.57
    n-octane 0.22
    formamide 139.89
    cyclopentanone 64.58
    2-pentanone 14.99
    anisole 6.23
    cyclopentyl methyl ether 17.69
    gamma-butyrolactone 83.23
    1-methoxy-2-propanol 67.55
    pyridine 19.6
    3-pentanone 11.4
    furfural 84.02
    n-dodecane 0.2
    diethylene glycol 71.44
    diisopropyl ether 1.29
    tert-amyl alcohol 8.28
    acetylacetone 28.79
    n-hexadecane 0.22
    acetophenone 11.41
    methyl propionate 28.91
    isopentyl acetate 8.79
    trichloroethylene 33.37
    n-nonanol 4.35
    cyclohexanol 9.73
    benzyl alcohol 15.26
    2-ethylhexanol 5.14
    isooctanol 4.72
    dipropyl ether 5.02
    1,2-dichlorobenzene 8.03
    ethyl lactate 17.67
    propylene carbonate 40.49
    n-methylformamide 104.96
    2-pentanol 6.24
    n-pentane 0.36
    1-propoxy-2-propanol 26.64
    1-methoxy-2-propyl acetate 22.51
    2-(2-methoxypropoxy) propanol 24.62
    mesitylene 1.96
    ε-caprolactone 25.57
    p-cymene 2.02
    epichlorohydrin 56.9
    1,1,1-trichloroethane 9.46
    2-aminoethanol 73.0
    morpholine-4-carbaldehyde 80.73
    sulfolane 127.73
    2,2,4-trimethylpentane 0.28
    2-methyltetrahydrofuran 17.89
    n-hexyl acetate 7.74
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 31.86
    sec-butyl acetate 4.85
    tert-butyl acetate 8.22
    decalin 0.34
    glycerin 132.72
    diglyme 54.08
    acrylic acid 66.91
    isopropyl myristate 2.93
    n-butyric acid 49.39
    acetyl acetate 16.06
    di(2-ethylhexyl) phthalate 9.02
    ethyl propionate 9.35
    nitromethane 139.11
    1,2-diethoxyethane 9.35
    benzonitrile 11.22
    trioctyl phosphate 5.08
    1-bromopropane 3.78
    gamma-valerolactone 76.25
    n-decanol 3.21
    triethyl phosphate 7.7
    4-methyl-2-pentanol 3.99
    propionitrile 9.79
    vinylene carbonate 39.69
    1,1,2-trichlorotrifluoroethane 115.18
    DMS 14.31
    cumene 1.38
    2-octanol 2.91
    2-hexanone 8.33
    octyl acetate 5.03
    limonene 2.4
    1,2-dimethoxyethane 35.26
    ethyl orthosilicate 6.79
    tributyl phosphate 6.26
    diacetone alcohol 22.62
    N,N-dimethylaniline 6.13
    acrylonitrile 19.02
    aniline 14.59
    1,3-propanediol 61.9
    bromobenzene 5.07
    dibromomethane 10.6
    1,1,2,2-tetrachloroethane 28.84
    2-methyl-cyclohexyl acetate 8.5
    tetrabutyl urea 8.96
    diisobutyl methanol 2.6
    2-phenylethanol 13.61
    styrene 1.57
    dioctyl adipate 7.08
    dimethyl sulfate 61.96
    ethyl butyrate 8.01
    methyl lactate 46.74
    butyl lactate 13.21
    diethyl carbonate 7.22
    propanediol butyl ether 27.62
    triethyl orthoformate 8.06
    p-tert-butyltoluene 1.96
    methyl 4-tert-butylbenzoate 15.84
    morpholine 25.85
    tert-butylamine 3.85
    n-dodecanol 2.33
    dimethoxymethane 72.88
    ethylene carbonate 28.67
    cyrene 31.98
    2-ethoxyethyl acetate 12.47
    2-ethylhexyl acetate 6.53
    1,2,4-trichlorobenzene 12.43
    4-methylpyridine 15.65
    dibutyl ether 2.68
    2,6-dimethyl-4-heptanol 2.6
    DEF 27.62
    dimethyl isosorbide 37.59
    tetrachloroethylene 18.94
    eugenol 19.6
    triacetin 15.26
    span 80 19.98
    1,4-butanediol 28.76
    1,1-dichloroethane 8.63
    2-methyl-1-pentanol 8.39
    methyl formate 71.79
    2-methyl-1-butanol 9.88
    n-decane 0.3
    butyronitrile 8.94
    3,7-dimethyl-1-octanol 3.81
    1-chlorooctane 1.38
    1-chlorotetradecane 0.63
    n-nonane 0.26
    undecane 0.24
    tert-butylcyclohexane 0.34
    cyclooctane 0.2
    cyclopentanol 20.58
    tetrahydropyran 9.22
    tert-amyl methyl ether 4.18
    2,5,8-trioxanonane 41.73
    1-hexene 1.61
    2-isopropoxyethanol 22.16
    2,2,2-trifluoroethanol 64.31
    methyl butyrate 12.69

    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