cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride

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  • Identifiers

    CAS number
    51229-78-8

    Molecular formula
    C9H16Cl2N4

    SMILES
    C1N2CN3CN1C[N+](C2)(C3)C/C=C\Cl.[Cl-]

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fishy 41.82%
    Odorless 28.76%
    Animal 23.94%
    Roasted 22.82%
    Nutty 21.92%
    Meaty 21.05%
    Pungent 20.96%
    Cheesy 19.24%
    Oily 19.05%
    Sweet 18.0%

     

    Flavor
    Bitter 67.17%
    Alkaline 19.3%
    Nitrile 18.37%
    Cedarleaf 18.18%
    Oriental 18.01%
    Cereal 17.97%
    Shrimp 17.88%
    Sweet-like 17.72%
    Odorless 17.71%
    Very strong 17.56%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    7.69 (neutral)

    Molecular weight
    251.15 g/mol

    Flash point

    • 116.23 ˚C est.

  • Synonyms

    • 51229-78-8
    • Chloroallyl methenamine chloride
    • Quaternium-15 cis-form
    • cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
    • UNII-LIT014L4RH
    • LIT014L4RH
    • DTXSID0035748
    • COSEPT 200
    • DTXCID8015748
    • EC 426-020-3
    • QUATERNIUM-15 CIS-FORM [II]
    • QUATERNIUM-15 CIS-FORM [MI]
    • 1-(3-CHLOROALLYL)-3,5,7-TRIAZA-1-AZONIAADAMANTANE CHLORIDE, CIS-
    • QUATERNIUM-15 CIS-FORM (II)
    • 3,5,7-TRIAZA-1-AZONIATRICYCLO(3.3.1.13,7)DECANE, 1-((2Z)-3-CHLORO-2-PROPEN-1-YL)-, CHLORIDE (1:1)
    • RefChem:126386
    • 426-020-3
    • Dowicil 200
    • 1-((Z)-3-Chloroallyl)-1,3,5,7-tetraazaadamantan-1-ium chloride
    • cis-N-(3-Chloroallyl) hexaminium chloride
    • Hexamethylenetetramine cis-chloroallyl chloride
    • 1-(cis-3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride
    • 1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride, cis form
    • cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantantane Chloride
    • 3,5,7-Triaza-1-azoniatricyclo(3.3.1.13,7)decane, 1-((2Z)-3-chloro-2-propenyl)-, chloride
    • 3,5,7-Triaza-1-azoniatricyclo(3.3.1.13,7)decane, 1-(3-chloro-2-propenyl)-, chloride, (Z)-
    • 1-[(Z)-3-chloroprop-2-enyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
    • 1-[(2Z)-3-CHLOROPROP-2-EN-1-YL]-1,3,5,7-TETRAAZATRICYCLO[3.3.1.1(3),?]DECAN-1-IUM CHLORIDE
    • 1-((2Z)-3-chloroprop-2-enyl)-1,3,5,7-tetraazatricyclo[3.3.1.1<3,7>]decane, chl oride
    • NSC172971
    • SCHEMBL408990
    • Hexamethylenetetramine chloroallyl chloride, cis isomer
    • orb1819098
    • orb3025792
    • DOWICIL 200 [VANDF]
    • CHEMBL3181805
    • 1-((Z)-3-Chloroallyl)-1,3,5,7-tetraazaadamantan-1-iumchloride
    • Tox21_301946
    • SBB058135
    • AKOS016009991
    • CS-W010213
    • FC55249
    • HY-W009497
    • NCGC00255595-01
    • AS-71342
    • CAS-51229-78-8
    • DB-389832
    • NS00094869
    • ST51014949
    • D97847
    • Q7269571
    • 1-(3-Chloroallyl)-3,7-triaza-1-azoniaadamantane chloride
    • 1-(3-Chloroallyl)-3,7-triazo-1-azoniaadamantane chloride
    • 1-cis-3-Chloroallyl-3,5,7-triaza-1-azonia-adamantane chloride
    • 3,7-Triaza-1-azoniaadamantane, 1-(3-chloroallyl)-, chloride
    • (Z)-1-(3-chloroallyl)-1,3,5,7-tetraazaadamantan-1-ium chloride
    • WLN: T66 B6 A B- C 1B I BK DN FN HNTJ B2U1G &Q &G
    • Dowicil 100[1-(3-chloroallyl)-3,7-triazo-1-azoniaadamantane chloride]
    • 1-[(Z)-3-chloroallyl]-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane;chloride
    • 3,7-Triaza-1-azoniatricyclo[3.3.1.13,7]decane, 1-(3-chloro-2-propenyl)-, chloride
    • 1-[(2Z)-3-Chloroprop-2-en-1-yl]-1,3,5,7-tetraazatricyclo[3.3.1.1~3,7~]decan-1-ium chloride
    • 51229-78-8

  • Applications

    cis-1-(3-Chloroallyl)-3,5,7-triaza-1-azoniaadamantane chloride (CAS number: 51229-78-8) is a quaternary ammonium salt bearing an allyl group, enabling covalent grafting into polymer networks and participation in crosslinking chemistries. In industry it is often used as a reactive intermediate to prepare other cationic surfactants and phase-transfer catalysts, and as a polymerizable modifier in coatings, inks, and adhesives. The allyl moiety supports crosslinking and functionalization in specialty polymers and epoxy-amine systems, and it may be evaluated for use in electronic materials or photoresist formulations where ionic character is advantageous. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 49.5
    methanol 103.33
    isopropanol 26.65
    water 160.58
    ethyl acetate 47.36
    n-propanol 35.22
    acetone 53.65
    n-butanol 27.77
    acetonitrile 63.67
    DMF 186.76
    toluene 18.81
    isobutanol 24.96
    1,4-dioxane 50.58
    methyl acetate 64.75
    THF 69.45
    2-butanone 46.15
    n-pentanol 18.7
    sec-butanol 22.29
    n-hexane 0.91
    ethylene glycol 76.71
    NMP 202.59
    cyclohexane 2.42
    DMSO 130.99
    n-butyl acetate 34.8
    n-octanol 9.56
    chloroform 220.6
    n-propyl acetate 28.66
    acetic acid 482.64
    dichloromethane 160.28
    cyclohexanone 67.49
    propylene glycol 49.31
    isopropyl acetate 25.11
    DMAc 170.37
    2-ethoxyethanol 72.97
    isopentanol 21.28
    n-heptane 1.92
    ethyl formate 97.96
    1,2-dichloroethane 63.88
    n-hexanol 21.64
    2-methoxyethanol 135.47
    isobutyl acetate 19.63
    tetrachloromethane 45.16
    n-pentyl acetate 23.16
    transcutol 88.22
    n-heptanol 15.85
    ethylbenzene 6.33
    MIBK 18.15
    2-propoxyethanol 77.62
    tert-butanol 22.31
    MTBE 12.36
    2-butoxyethanol 53.0
    propionic acid 113.77
    o-xylene 15.16
    formic acid 615.98
    diethyl ether 14.13
    m-xylene 15.02
    p-xylene 10.67
    chlorobenzene 43.83
    dimethyl carbonate 56.18
    n-octane 0.78
    formamide 437.63
    cyclopentanone 93.75
    2-pentanone 30.54
    anisole 16.7
    cyclopentyl methyl ether 28.22
    gamma-butyrolactone 175.27
    1-methoxy-2-propanol 71.21
    pyridine 85.5
    3-pentanone 27.77
    furfural 288.91
    n-dodecane 0.61
    diethylene glycol 103.71
    diisopropyl ether 4.5
    tert-amyl alcohol 22.46
    acetylacetone 50.4
    n-hexadecane 0.68
    acetophenone 36.3
    methyl propionate 54.27
    isopentyl acetate 26.91
    trichloroethylene 230.23
    n-nonanol 8.91
    cyclohexanol 26.78
    benzyl alcohol 38.68
    2-ethylhexanol 13.79
    isooctanol 12.99
    dipropyl ether 11.42
    1,2-dichlorobenzene 49.71
    ethyl lactate 41.1
    propylene carbonate 125.75
    n-methylformamide 189.19
    2-pentanol 14.99
    n-pentane 1.73
    1-propoxy-2-propanol 48.31
    1-methoxy-2-propyl acetate 49.54
    2-(2-methoxypropoxy) propanol 37.16
    mesitylene 9.03
    ε-caprolactone 83.19
    p-cymene 10.07
    epichlorohydrin 135.01
    1,1,1-trichloroethane 74.02
    2-aminoethanol 78.15
    morpholine-4-carbaldehyde 165.23
    sulfolane 160.87
    2,2,4-trimethylpentane 1.56
    2-methyltetrahydrofuran 45.44
    n-hexyl acetate 20.72
    isooctane 0.9
    2-(2-butoxyethoxy)ethanol 42.77
    sec-butyl acetate 16.41
    tert-butyl acetate 20.42
    decalin 1.27
    glycerin 112.19
    diglyme 87.32
    acrylic acid 187.13
    isopropyl myristate 6.96
    n-butyric acid 113.04
    acetyl acetate 57.3
    di(2-ethylhexyl) phthalate 18.47
    ethyl propionate 23.86
    nitromethane 414.86
    1,2-diethoxyethane 19.46
    benzonitrile 57.39
    trioctyl phosphate 12.03
    1-bromopropane 20.86
    gamma-valerolactone 165.13
    n-decanol 6.52
    triethyl phosphate 23.01
    4-methyl-2-pentanol 9.94
    propionitrile 37.17
    vinylene carbonate 166.05
    1,1,2-trichlorotrifluoroethane 290.77
    DMS 33.82
    cumene 5.52
    2-octanol 8.33
    2-hexanone 20.15
    octyl acetate 11.42
    limonene 11.09
    1,2-dimethoxyethane 58.3
    ethyl orthosilicate 20.4
    tributyl phosphate 14.49
    diacetone alcohol 38.26
    N,N-dimethylaniline 15.31
    acrylonitrile 75.61
    aniline 47.63
    1,3-propanediol 78.88
    bromobenzene 35.78
    dibromomethane 75.86
    1,1,2,2-tetrachloroethane 151.19
    2-methyl-cyclohexyl acetate 22.5
    tetrabutyl urea 17.02
    diisobutyl methanol 7.76
    2-phenylethanol 36.0
    styrene 8.3
    dioctyl adipate 14.58
    dimethyl sulfate 107.73
    ethyl butyrate 27.15
    methyl lactate 72.06
    butyl lactate 35.72
    diethyl carbonate 25.27
    propanediol butyl ether 40.43
    triethyl orthoformate 24.5
    p-tert-butyltoluene 9.63
    methyl 4-tert-butylbenzoate 36.3
    morpholine 69.97
    tert-butylamine 11.18
    n-dodecanol 4.79
    dimethoxymethane 65.19
    ethylene carbonate 102.1
    cyrene 62.83
    2-ethoxyethyl acetate 42.02
    2-ethylhexyl acetate 23.61
    1,2,4-trichlorobenzene 71.25
    4-methylpyridine 71.43
    dibutyl ether 5.81
    2,6-dimethyl-4-heptanol 7.76
    DEF 60.2
    dimethyl isosorbide 61.65
    tetrachloroethylene 127.01
    eugenol 43.86
    triacetin 39.81
    span 80 31.48
    1,4-butanediol 39.73
    1,1-dichloroethane 60.51
    2-methyl-1-pentanol 15.6
    methyl formate 184.38
    2-methyl-1-butanol 23.47
    n-decane 0.96
    butyronitrile 35.4
    3,7-dimethyl-1-octanol 9.26
    1-chlorooctane 4.36
    1-chlorotetradecane 1.9
    n-nonane 0.83
    undecane 0.74
    tert-butylcyclohexane 1.23
    cyclooctane 1.21
    cyclopentanol 39.87
    tetrahydropyran 28.42
    tert-amyl methyl ether 13.73
    2,5,8-trioxanonane 57.82
    1-hexene 3.06
    2-isopropoxyethanol 40.33
    2,2,2-trifluoroethanol 362.63
    methyl butyrate 34.49

    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