3H-1,4,6-Ethanylylidene-2H-1,2a-diazacyclopenta(cd)pentalene, hexahydro-

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  • Identifiers

    CAS number
    103021-44-9

    Molecular formula
    C10H14N2

    SMILES
    C1C2C3CN4C2C5C1C3CN5C4

  • Odor profile

    Fragrance
    Fishy 45.52%
    Odorless 39.68%
    Animal 23.89%
    Nutty 19.7%
    Earthy 16.53%
    Roasted 13.18%
    Meaty 12.22%
    Cheesy 12.02%
    Popcorn 11.85%
    Ripe 11.58%

     

    Flavor
    Bitter 75.22%
    Sweet-like 14.36%
    Alkaline 14.32%
    Cereal 14.06%
    Cedarleaf 13.65%
    Rotten 13.63%
    Very strong 13.27%
    Nitrile 13.24%
    Indole 13.18%
    Oriental 13.12%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.41 (weak base)

    Molecular weight
    162.23 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    238°C

    Flash point

    • 157.01 ˚C est.

  • Synonyms

    • 3H-1,4,6-Ethanylylidene-2H-1,2a-diazacyclopenta(cd)pentalene, hexahydro-
    • 103021-44-9
    • 3H-1,4,6-Ethanylylidene-2H-1,2a-diazacyclopenta[cd]pentalene, hexahydro-
    • DTXSID50908163
    • Hexahydro-2H,3H-4,6,1-(ethane[1,1,2]triyl)-1,2a-diazacyclopenta[cd]pentalene

  • Applications

    3H-1,4,6-Ethanylylidene-2H-1,2a-diazacyclopenta(cd)pentalene, hexahydro- (CAS 103021-44-9) is commonly used as an intermediate in the synthesis of complex nitrogen-containing heterocycles; it may serve as a building block for specialized polymers or organic electronic materials; it can be evaluated as a ligand or precursor in coordination chemistry and catalysis; it is used in research as a reagent to develop new heterocyclic scaffolds.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 111.87
    methanol 210.97
    isopropanol 56.67
    water 173.51
    ethyl acetate 136.24
    n-propanol 79.28
    acetone 100.47
    n-butanol 76.07
    acetonitrile 112.77
    DMF 161.81
    toluene 54.56
    isobutanol 53.36
    1,4-dioxane 178.81
    methyl acetate 96.58
    THF 163.1
    2-butanone 65.03
    n-pentanol 47.08
    sec-butanol 34.54
    n-hexane 2.68
    ethylene glycol 123.28
    NMP 95.85
    cyclohexane 6.43
    DMSO 140.53
    n-butyl acetate 69.24
    n-octanol 25.74
    chloroform 435.51
    n-propyl acetate 59.37
    acetic acid 375.75
    dichloromethane 349.46
    cyclohexanone 104.71
    propylene glycol 53.49
    isopropyl acetate 89.39
    DMAc 113.13
    2-ethoxyethanol 148.51
    isopentanol 64.74
    n-heptane 4.37
    ethyl formate 159.91
    1,2-dichloroethane 142.51
    n-hexanol 46.74
    2-methoxyethanol 257.38
    isobutyl acetate 45.14
    tetrachloromethane 107.5
    n-pentyl acetate 59.04
    transcutol 329.92
    n-heptanol 40.54
    ethylbenzene 19.12
    MIBK 59.58
    2-propoxyethanol 161.69
    tert-butanol 43.54
    MTBE 27.37
    2-butoxyethanol 121.53
    propionic acid 131.72
    o-xylene 35.22
    formic acid 550.75
    diethyl ether 55.97
    m-xylene 44.88
    p-xylene 26.89
    chlorobenzene 99.34
    dimethyl carbonate 95.7
    n-octane 2.54
    formamide 539.34
    cyclopentanone 118.14
    2-pentanone 73.82
    anisole 49.95
    cyclopentyl methyl ether 74.0
    gamma-butyrolactone 198.13
    1-methoxy-2-propanol 156.9
    pyridine 157.64
    3-pentanone 55.41
    furfural 311.94
    n-dodecane 2.39
    diethylene glycol 211.2
    diisopropyl ether 21.02
    tert-amyl alcohol 29.02
    acetylacetone 147.01
    n-hexadecane 2.71
    acetophenone 68.89
    methyl propionate 97.66
    isopentyl acetate 59.99
    trichloroethylene 340.36
    n-nonanol 27.02
    cyclohexanol 49.07
    benzyl alcohol 72.61
    2-ethylhexanol 29.22
    isooctanol 33.6
    dipropyl ether 30.15
    1,2-dichlorobenzene 105.65
    ethyl lactate 55.09
    propylene carbonate 145.73
    n-methylformamide 226.51
    2-pentanol 38.73
    n-pentane 5.02
    1-propoxy-2-propanol 89.1
    1-methoxy-2-propyl acetate 115.58
    2-(2-methoxypropoxy) propanol 80.58
    mesitylene 28.01
    ε-caprolactone 123.89
    p-cymene 22.44
    epichlorohydrin 223.93
    1,1,1-trichloroethane 135.15
    2-aminoethanol 128.92
    morpholine-4-carbaldehyde 219.58
    sulfolane 133.85
    2,2,4-trimethylpentane 3.22
    2-methyltetrahydrofuran 82.3
    n-hexyl acetate 55.45
    isooctane 3.17
    2-(2-butoxyethoxy)ethanol 121.96
    sec-butyl acetate 43.87
    tert-butyl acetate 66.79
    decalin 4.29
    glycerin 165.22
    diglyme 237.31
    acrylic acid 176.33
    isopropyl myristate 23.52
    n-butyric acid 200.13
    acetyl acetate 166.77
    di(2-ethylhexyl) phthalate 37.06
    ethyl propionate 57.8
    nitromethane 480.1
    1,2-diethoxyethane 92.61
    benzonitrile 100.26
    trioctyl phosphate 24.97
    1-bromopropane 50.05
    gamma-valerolactone 249.62
    n-decanol 20.38
    triethyl phosphate 41.03
    4-methyl-2-pentanol 34.15
    propionitrile 79.41
    vinylene carbonate 198.05
    1,1,2-trichlorotrifluoroethane 284.12
    DMS 73.9
    cumene 18.32
    2-octanol 20.59
    2-hexanone 38.59
    octyl acetate 31.75
    limonene 21.95
    1,2-dimethoxyethane 131.88
    ethyl orthosilicate 39.14
    tributyl phosphate 30.08
    diacetone alcohol 76.05
    N,N-dimethylaniline 34.45
    acrylonitrile 133.93
    aniline 100.15
    1,3-propanediol 185.12
    bromobenzene 88.83
    dibromomethane 170.64
    1,1,2,2-tetrachloroethane 205.49
    2-methyl-cyclohexyl acetate 43.43
    tetrabutyl urea 30.88
    diisobutyl methanol 20.44
    2-phenylethanol 79.06
    styrene 23.14
    dioctyl adipate 34.82
    dimethyl sulfate 120.1
    ethyl butyrate 58.44
    methyl lactate 96.84
    butyl lactate 55.89
    diethyl carbonate 52.28
    propanediol butyl ether 71.93
    triethyl orthoformate 51.82
    p-tert-butyltoluene 20.54
    methyl 4-tert-butylbenzoate 70.83
    morpholine 162.08
    tert-butylamine 25.73
    n-dodecanol 15.64
    dimethoxymethane 151.46
    ethylene carbonate 157.92
    cyrene 76.79
    2-ethoxyethyl acetate 111.49
    2-ethylhexyl acetate 47.26
    1,2,4-trichlorobenzene 115.84
    4-methylpyridine 117.14
    dibutyl ether 23.76
    2,6-dimethyl-4-heptanol 20.44
    DEF 93.95
    dimethyl isosorbide 117.0
    tetrachloroethylene 217.49
    eugenol 87.15
    triacetin 83.69
    span 80 63.43
    1,4-butanediol 72.57
    1,1-dichloroethane 115.09
    2-methyl-1-pentanol 39.16
    methyl formate 217.33
    2-methyl-1-butanol 49.52
    n-decane 3.63
    butyronitrile 82.58
    3,7-dimethyl-1-octanol 27.18
    1-chlorooctane 13.61
    1-chlorotetradecane 6.95
    n-nonane 2.99
    undecane 2.88
    tert-butylcyclohexane 3.63
    cyclooctane 4.05
    cyclopentanol 56.38
    tetrahydropyran 82.35
    tert-amyl methyl ether 23.03
    2,5,8-trioxanonane 159.11
    1-hexene 8.68
    2-isopropoxyethanol 88.5
    2,2,2-trifluoroethanol 342.28
    methyl butyrate 67.74

    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