tetrabenzyl 6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-16-[(1-sulfanyl-3-sulfanylidene-1H-inden-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate

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  • Identifiers

    CAS number
    90244-84-1

    Molecular formula
    C68H42O8S8

    SMILES
    C1=CC=C(C=C1)COC(=O)C2(C3=C(C4=C2C5=C(S4)C6=C(S5)C7=C(C6(C(=O)OCC8=CC=CC=C8)C(=O)OCC9=CC=CC=C9)C=C(S7)C=C1C(=S)C2=CC=CC=C2C1=S)SC(=C3)C=C1C(C2=CC=CC=C2C1=S)S)C(=O)OCC1=CC=CC=C1

    Safety labels

  • Odor profile

    Fragrance
    Fruity 55.03%
    Odorless 29.63%
    Cooked 27.94%
    Grape 24.55%
    Tropical 23.39%
    Savory 23.29%
    Meaty 22.97%
    Green 22.92%
    Burnt 22.4%
    Roasted 21.79%

     

    Flavor
    Bitter 93.23%
    Odorless 27.12%
    Bland 21.11%
    Nitrile 18.57%
    Sweet-like 18.19%
    Cedarleaf 17.98%
    Very strong 17.93%
    Indole 17.74%
    Lovage 17.48%
    Broom 17.42%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    15.6

    pKa est.
    -0.48 (strong acid)

    Molecular weight
    1243.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2435°C

    Flash point

    • 258.27 ˚C est.

  • Synonyms

    • SCHEMBL27950845
    • 90244-84-1
    • tetrabenzyl 6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-16-[(Z)-(1-sulfanyl-3-sulfanylidene-1H-inden-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate
    • 90244-84-1

  • Applications

    Chemical name: tetrabenzyl 6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-16-[(1-sulfanyl-3-sulfanylidene-1H-inden-2-ylidene)methyl]-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-3,3,13,13-tetracarboxylate; CAS number: 90244-84-1. In practical terms, compounds of this type are commonly evaluated as sulfur-containing ligands for metal coordination and catalysis, as crosslinking agents or functional monomers in high-performance polymers and coatings, and as dye or pigment precursors for inks and specialty coatings, as well as potential building blocks for organic electronic materials and macrocyclic sulfur-rich structures. They may also serve as intermediates in organic synthesis and, subject to local regulations, as chelating or stabilizing additives in industrial formulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.04
    methanol 1.22
    isopropanol 0.86
    water 0.01
    ethyl acetate 9.0
    n-propanol 1.52
    acetone 9.16
    n-butanol 1.35
    acetonitrile 3.55
    DMF 34.25
    toluene 6.02
    isobutanol 1.14
    1,4-dioxane 8.51
    methyl acetate 11.17
    THF 26.7
    2-butanone 12.75
    n-pentanol 1.49
    sec-butanol 1.35
    n-hexane 0.17
    ethylene glycol 0.77
    NMP 79.62
    cyclohexane 0.22
    DMSO 12.35
    n-butyl acetate 7.18
    n-octanol 1.29
    chloroform 41.63
    n-propyl acetate 8.58
    acetic acid 9.28
    dichloromethane 31.21
    cyclohexanone 25.57
    propylene glycol 1.19
    isopropyl acetate 6.3
    DMAc 53.21
    2-ethoxyethanol 4.69
    isopentanol 1.15
    n-heptane 0.19
    ethyl formate 6.88
    1,2-dichloroethane 11.72
    n-hexanol 1.21
    2-methoxyethanol 5.57
    isobutyl acetate 4.87
    tetrachloromethane 3.42
    n-pentyl acetate 7.35
    transcutol 7.63
    n-heptanol 1.28
    ethylbenzene 2.59
    MIBK 5.3
    2-propoxyethanol 6.36
    tert-butanol 0.93
    MTBE 1.84
    2-butoxyethanol 5.0
    propionic acid 7.32
    o-xylene 3.27
    formic acid 3.92
    diethyl ether 2.24
    m-xylene 3.24
    p-xylene 3.58
    chlorobenzene 11.72
    dimethyl carbonate 14.8
    n-octane 0.13
    formamide 5.61
    cyclopentanone 41.1
    2-pentanone 9.55
    anisole 6.85
    cyclopentyl methyl ether 8.59
    gamma-butyrolactone 47.59
    1-methoxy-2-propanol 5.8
    pyridine 21.32
    3-pentanone 9.95
    furfural 42.03
    n-dodecane 0.13
    diethylene glycol 3.79
    diisopropyl ether 0.76
    tert-amyl alcohol 1.37
    acetylacetone 18.52
    n-hexadecane 0.15
    acetophenone 13.87
    methyl propionate 13.45
    isopentyl acetate 5.66
    trichloroethylene 54.66
    n-nonanol 1.48
    cyclohexanol 2.33
    benzyl alcohol 6.4
    2-ethylhexanol 1.28
    isooctanol 1.11
    dipropyl ether 2.69
    1,2-dichlorobenzene 11.98
    ethyl lactate 6.56
    propylene carbonate 24.43
    n-methylformamide 11.27
    2-pentanol 1.09
    n-pentane 0.14
    1-propoxy-2-propanol 5.73
    1-methoxy-2-propyl acetate 11.34
    2-(2-methoxypropoxy) propanol 6.56
    mesitylene 1.48
    ε-caprolactone 24.91
    p-cymene 1.54
    epichlorohydrin 38.23
    1,1,1-trichloroethane 13.73
    2-aminoethanol 1.27
    morpholine-4-carbaldehyde 39.26
    sulfolane 63.29
    2,2,4-trimethylpentane 0.12
    2-methyltetrahydrofuran 11.21
    n-hexyl acetate 6.47
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 5.84
    sec-butyl acetate 5.49
    tert-butyl acetate 5.37
    decalin 0.22
    glycerin 3.07
    diglyme 11.52
    acrylic acid 10.73
    isopropyl myristate 2.7
    n-butyric acid 8.01
    acetyl acetate 10.06
    di(2-ethylhexyl) phthalate 3.93
    ethyl propionate 8.64
    nitromethane 25.0
    1,2-diethoxyethane 4.66
    benzonitrile 9.74
    trioctyl phosphate 2.45
    1-bromopropane 4.56
    gamma-valerolactone 56.16
    n-decanol 1.07
    triethyl phosphate 4.44
    4-methyl-2-pentanol 0.77
    propionitrile 4.44
    vinylene carbonate 29.08
    1,1,2-trichlorotrifluoroethane 41.09
    DMS 11.47
    cumene 1.55
    2-octanol 1.1
    2-hexanone 8.72
    octyl acetate 3.72
    limonene 1.94
    1,2-dimethoxyethane 9.91
    ethyl orthosilicate 3.54
    tributyl phosphate 3.24
    diacetone alcohol 7.15
    N,N-dimethylaniline 5.19
    acrylonitrile 9.36
    aniline 6.55
    1,3-propanediol 1.92
    bromobenzene 12.9
    dibromomethane 14.02
    1,1,2,2-tetrachloroethane 33.99
    2-methyl-cyclohexyl acetate 5.91
    tetrabutyl urea 5.95
    diisobutyl methanol 0.77
    2-phenylethanol 5.28
    styrene 3.6
    dioctyl adipate 5.46
    dimethyl sulfate 32.48
    ethyl butyrate 6.68
    methyl lactate 11.29
    butyl lactate 7.3
    diethyl carbonate 5.1
    propanediol butyl ether 4.26
    triethyl orthoformate 5.2
    p-tert-butyltoluene 1.41
    methyl 4-tert-butylbenzoate 9.0
    morpholine 10.35
    tert-butylamine 0.46
    n-dodecanol 0.81
    dimethoxymethane 13.34
    ethylene carbonate 17.77
    cyrene 15.66
    2-ethoxyethyl acetate 11.14
    2-ethylhexyl acetate 5.21
    1,2,4-trichlorobenzene 18.13
    4-methylpyridine 19.68
    dibutyl ether 2.05
    2,6-dimethyl-4-heptanol 0.77
    DEF 15.56
    dimethyl isosorbide 15.53
    tetrachloroethylene 18.38
    eugenol 9.14
    triacetin 10.64
    span 80 6.15
    1,4-butanediol 1.21
    1,1-dichloroethane 10.9
    2-methyl-1-pentanol 1.47
    methyl formate 11.54
    2-methyl-1-butanol 1.4
    n-decane 0.21
    butyronitrile 3.47
    3,7-dimethyl-1-octanol 1.19
    1-chlorooctane 1.23
    1-chlorotetradecane 0.54
    n-nonane 0.17
    undecane 0.16
    tert-butylcyclohexane 0.16
    cyclooctane 0.11
    cyclopentanol 4.02
    tetrahydropyran 6.39
    tert-amyl methyl ether 2.47
    2,5,8-trioxanonane 8.85
    1-hexene 0.92
    2-isopropoxyethanol 4.03
    2,2,2-trifluoroethanol 7.43
    methyl butyrate 11.3

    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