Docosyloxymethoxybenzyl azafullerenedione

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  • Identifiers

    CAS number
    943912-75-2

    Molecular formula
    C90H53NO4

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCOC1=C(C=C(C=C1)CN2C3=C4C5=C6C7=C8C9=C1C%10=C%11C%12=C%13C%14=C%10C9=C9C7=C7C5=C5C4=C4C%10=C%15C%16=C%17C(=C%12C%12=C%11C%11=C1C1=C8C6=C3C3=C1C%11=C1C%12=C%17C(=C%15C4=O)C1=C3C2=O)C1=C%16C2=C3C(=C%131)C%14=C9C7=C3C5=C2%10)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 34.13%
    Waxy 30.91%
    Fatty 26.51%
    Floral 23.22%
    Animal 22.04%
    Musk 21.18%
    Fruity 20.99%
    Balsamic 18.99%
    Burnt 17.27%
    Dry 15.14%

     

    Flavor
    Bitter 87.27%
    Bland 22.43%
    Odorless 14.4%
    Nitrile 13.79%
    Cedarleaf 13.77%
    Sweet-like 13.72%
    Very strong 13.67%
    Indole 13.52%
    Rotten 13.51%
    Oriental 13.4%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    28.8

    pKa est.
    -5374086.5 (strong acid)

    Molecular weight
    1212.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    3856°C

    Flash point

    • -39827617.15 ˚C est.

  • Synonyms

    • Docosyloxymethoxybenzyl azafullerenedione
    • HG2-V2
    • UNII-ML1L47JX7R
    • ML1L47JX7R
    • Docosyloxymethoxybenzyl azafullerenedione [INCI]
    • 943912-75-2
    • 2A-Aza-1,2(2a)-homo-1,9-seco(5,6)fullerene-c60-ih-1,9-dione, 2a-((4-(docosyloxy)-3-methoxyphenyl)methyl)-
    • DTXSID80241459
    • RefChem:135382
    • DTXCID30163950
    • Q27284090
    • 943912-75-2

  • Applications

    Docosyloxymethoxybenzyl azafullerenedione (CAS 943912-75-2) is a specialized functionalized fullerene used as a synthetic intermediate and as a niche additive in materials formulations. In polymer science, it can act as a functionalized filler or crosslinking modifier for advanced plastics and composites. In organic electronics and optoelectronics, it has been explored as an electron-acceptor/dopant component for organic solar cells and related devices. In coatings and inks, it may be incorporated as a high-value additive to influence surface interactions and performance. It is commonly evaluated for the synthesis of further fullerene derivatives, enabling tailored properties for research and development. The use of this compound is typically confined to laboratory-scale or specialty formulations and is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 4.98
    methanol 7.47
    isopropanol 3.69
    water 0.75
    ethyl acetate 20.87
    n-propanol 5.99
    acetone 24.7
    n-butanol 4.89
    acetonitrile 12.9
    DMF 40.33
    toluene 17.14
    isobutanol 4.89
    1,4-dioxane 19.03
    methyl acetate 30.52
    THF 35.79
    2-butanone 25.27
    n-pentanol 6.2
    sec-butanol 4.53
    n-hexane 0.75
    ethylene glycol 5.21
    NMP 72.26
    cyclohexane 0.69
    DMSO 29.06
    n-butyl acetate 17.71
    n-octanol 3.82
    chloroform 109.4
    n-propyl acetate 22.67
    acetic acid 38.81
    dichloromethane 116.07
    cyclohexanone 36.14
    propylene glycol 4.76
    isopropyl acetate 15.09
    DMAc 60.99
    2-ethoxyethanol 17.4
    isopentanol 4.63
    n-heptane 0.72
    ethyl formate 21.9
    1,2-dichloroethane 39.59
    n-hexanol 4.51
    2-methoxyethanol 16.69
    isobutyl acetate 15.53
    tetrachloromethane 21.07
    n-pentyl acetate 26.1
    transcutol 22.87
    n-heptanol 5.34
    ethylbenzene 8.46
    MIBK 11.73
    2-propoxyethanol 17.75
    tert-butanol 3.91
    MTBE 4.7
    2-butoxyethanol 17.56
    propionic acid 27.21
    o-xylene 9.92
    formic acid 25.68
    diethyl ether 6.31
    m-xylene 10.87
    p-xylene 12.8
    chlorobenzene 35.38
    dimethyl carbonate 35.35
    n-octane 0.6
    formamide 31.76
    cyclopentanone 57.24
    2-pentanone 17.62
    anisole 15.11
    cyclopentyl methyl ether 13.71
    gamma-butyrolactone 86.78
    1-methoxy-2-propanol 13.03
    pyridine 46.42
    3-pentanone 17.69
    furfural 94.22
    n-dodecane 0.41
    diethylene glycol 15.3
    diisopropyl ether 2.62
    tert-amyl alcohol 4.77
    acetylacetone 35.58
    n-hexadecane 0.48
    acetophenone 31.23
    methyl propionate 25.92
    isopentyl acetate 15.15
    trichloroethylene 137.13
    n-nonanol 4.26
    cyclohexanol 5.87
    benzyl alcohol 21.42
    2-ethylhexanol 4.05
    isooctanol 4.79
    dipropyl ether 5.64
    1,2-dichlorobenzene 36.86
    ethyl lactate 18.53
    propylene carbonate 53.85
    n-methylformamide 29.96
    2-pentanol 3.54
    n-pentane 0.59
    1-propoxy-2-propanol 12.96
    1-methoxy-2-propyl acetate 23.06
    2-(2-methoxypropoxy) propanol 14.06
    mesitylene 5.52
    ε-caprolactone 40.89
    p-cymene 5.4
    epichlorohydrin 75.81
    1,1,1-trichloroethane 43.91
    2-aminoethanol 7.03
    morpholine-4-carbaldehyde 50.63
    sulfolane 98.05
    2,2,4-trimethylpentane 0.44
    2-methyltetrahydrofuran 17.56
    n-hexyl acetate 15.84
    isooctane 0.31
    2-(2-butoxyethoxy)ethanol 15.33
    sec-butyl acetate 14.3
    tert-butyl acetate 13.01
    decalin 0.76
    glycerin 10.52
    diglyme 28.77
    acrylic acid 43.2
    isopropyl myristate 5.89
    n-butyric acid 22.72
    acetyl acetate 30.28
    di(2-ethylhexyl) phthalate 11.63
    ethyl propionate 17.48
    nitromethane 73.35
    1,2-diethoxyethane 13.63
    benzonitrile 28.65
    trioctyl phosphate 7.1
    1-bromopropane 14.66
    gamma-valerolactone 79.49
    n-decanol 3.05
    triethyl phosphate 11.2
    4-methyl-2-pentanol 2.93
    propionitrile 12.55
    vinylene carbonate 73.2
    1,1,2-trichlorotrifluoroethane 89.78
    DMS 33.42
    cumene 5.71
    2-octanol 4.16
    2-hexanone 18.23
    octyl acetate 8.35
    limonene 4.73
    1,2-dimethoxyethane 20.89
    ethyl orthosilicate 9.85
    tributyl phosphate 8.73
    diacetone alcohol 16.46
    N,N-dimethylaniline 11.39
    acrylonitrile 25.59
    aniline 20.32
    1,3-propanediol 8.25
    bromobenzene 37.5
    dibromomethane 54.23
    1,1,2,2-tetrachloroethane 72.7
    2-methyl-cyclohexyl acetate 13.94
    tetrabutyl urea 11.54
    diisobutyl methanol 2.53
    2-phenylethanol 17.38
    styrene 10.51
    dioctyl adipate 11.81
    dimethyl sulfate 68.7
    ethyl butyrate 14.33
    methyl lactate 22.84
    butyl lactate 24.33
    diethyl carbonate 13.22
    propanediol butyl ether 13.35
    triethyl orthoformate 11.53
    p-tert-butyltoluene 4.43
    methyl 4-tert-butylbenzoate 24.19
    morpholine 18.77
    tert-butylamine 2.09
    n-dodecanol 2.27
    dimethoxymethane 25.16
    ethylene carbonate 46.46
    cyrene 33.15
    2-ethoxyethyl acetate 42.71
    2-ethylhexyl acetate 13.84
    1,2,4-trichlorobenzene 52.52
    4-methylpyridine 39.28
    dibutyl ether 4.66
    2,6-dimethyl-4-heptanol 2.53
    DEF 22.1
    dimethyl isosorbide 30.34
    tetrachloroethylene 62.12
    eugenol 26.93
    triacetin 34.79
    span 80 14.96
    1,4-butanediol 6.8
    1,1-dichloroethane 33.2
    2-methyl-1-pentanol 5.97
    methyl formate 36.13
    2-methyl-1-butanol 5.09
    n-decane 0.73
    butyronitrile 9.07
    3,7-dimethyl-1-octanol 3.44
    1-chlorooctane 3.31
    1-chlorotetradecane 1.41
    n-nonane 0.63
    undecane 0.53
    tert-butylcyclohexane 0.69
    cyclooctane 0.4
    cyclopentanol 9.39
    tetrahydropyran 11.21
    tert-amyl methyl ether 5.02
    2,5,8-trioxanonane 19.39
    1-hexene 3.06
    2-isopropoxyethanol 14.15
    2,2,2-trifluoroethanol 46.38
    methyl butyrate 22.21

    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