Gossypurpurin

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  • Identifiers

    CAS number
    21891-57-6

    Molecular formula
    C60H56N2O13

    SMILES
    CC1=CC2=C(C(=C(C(=C2C(C)C)O)O)C=N)C(=C1C3=C4C5=C(C=C3C)C(=C(C(=O)C5=C6NC(=C7C8=C(C=C(C(=C8O6)C9=C(C1=C(C=C9C)C(=C(C(=C1C=O)O)O)C(C)C)O)C)C(=C(C7=O)O)C(C)C)O4)O)C(C)C)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 46.38%
    Odorless 33.11%
    Burnt 32.73%
    Spicy 31.33%
    Dry 29.91%
    Smoky 28.06%
    Woody 27.4%
    Fruity 24.55%
    Medicinal 22.17%
    Animal 21.04%

     

    Flavor
    Bitter 92.57%
    Odorless 25.48%
    Bland 24.2%
    Cedarleaf 20.11%
    Parsley 19.27%
    Sweet-like 19.26%
    Nitrile 18.91%
    Lovage 18.59%
    Very strong 18.52%
    Indole 18.25%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    11.5

    pKa est.
    9.44 (weak base)

    Molecular weight
    1013.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    6008°C

    Flash point

    • 412.51 ˚C est.

  • Synonyms

    • Gossypurpurin
    • 21891-57-6
    • NSC 60092
    • BRN 1070260
    • 1-Naphthaldehyde, 7-(2,10-dihydro-3,11-diisopropyl-5,13-dimethyl-1,9-dioxo-14-(1,6,7-trihydro-8-(iminomethyl)-5-isopropyl-3-methyl-2-naphthyl)-8,16-imino-1H,9H-dinaphtho(1,8-bc:1',8'-gh)(1,5)-dioxecin-6-yl)-2,3,8-trihydroxy-4-isopropyl-5-methyl-
    • 1-Naphthalenecarboxaldehyde, 7-(2,10-dihydroxy-5,13-dimethyl-3,11-bis(1-methylethyl)-1,9-dioxo-14-(1,6,7-trihydroxy-8-(iminomethyl)-3-methyl-5-(1-methylethyl)-2-naphthalenyl)-1H,9H-dinaphtho(1,8-bc:1',8'-gh)(1,6)dioxecin-8,16-imin-6-yl)-2,3,8-trihydroxy-5-methyl-4-(1-methylethyl)-
    • 7-(2,10-Dihydroxy-5,13-dimethyl-3,11-bis(1-methylethyl)-1,9-dioxo-14-(1,6,7-trihydroxy-8-(iminomethyl)-3-methyl-5-(1-methylethyl)-2-naphthalenyl)-1H,9H-dinaphtho(1,8-bc:1',8'-gh)(1,6)dioxecin-8,16-imin-6-yl)-2,3,8-trihydroxy-5-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde
    • 7-[4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-20-(1,6,7-trihydroxy-8-methanimidoyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)-11,22-dioxa-23-azahexacyclo[10.10.1.12,6.113,17.010,25.021,24]pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl]-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
    • 7-(4,15-dihydroxy-8,19-dimethyl-3,14-dioxo-5,16-di(propan-2-yl)-20-(1,6,7-trihydroxy-8-methanimidoyl-3-methyl-5-propan-2-ylnaphthalen-2-yl)-11,22-dioxa-23-azahexacyclo(10.10.1.12,6.113,17.010,25.021,24)pentacosa-1,4,6(25),7,9,12,15,17(24),18,20-decaen-9-yl)-2,3,8-trihydroxy-6-methyl-4-propan-2-ylnaphthalene-1-carbaldehyde
    • RefChem:144201
    • NSC-60092
    • B8PBE3PY5S
    • CHEBI:190056
    • DTXSID301030809
    • NSC60092
    • 1-Naphthaldehyde,10-dihydro-3,11-diisopropyl-5,13-dimethyl-1,9-dioxo-14-[1,6,7-trihydro-8-(iminomethyl)-5-isopropyl-3-methyl-2-naphthyl]-8,16-imino-1H,9H-dinaphtho[1,8-bc:1',8'-gh][1,5]-dioxecin-6-yl]-2,3,8-trihydroxy-4-isopropyl-5-methyl-
    • 1-Naphthalenecarboxaldehyde, 7-[2,10-dihydroxy-5,13-dimethyl-3,11-bis(1-methylethyl)-1,9-dioxo-14-[1,6,7-trihydroxy-8-(iminomethyl)-3-methyl-5-(1-methylethyl)-2-naphthalenyl]-1H,9H-dinaphtho[1,8-bc:1',8'-gh][1,6]dioxecin-8,16-imin-6-yl]-2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-
    • 1-Naphthalenecarboxaldehyde,10-dihydroxy-5,13-dimethyl-3,11-bis(1-methylethyl)-1,9-dioxo-14-[1,6,7-trihydroxy-8-(iminomethyl)-3-methyl-5-(1-methylethyl)-2-naphthalenyl]-1H,9H-dinaphtho[1,8-bc:1',8'-gh][1,6]dioxecin-8,16-imin-6-yl]-2,3,8-trihydroxy-5-methyl-4-(1-methylethyl)-
    • 7-[2,10-Dihydroxy-5,13-dimethyl-3,11-bis(1-methylethyl)-1,9-dioxo-14-[1,6,7-trihydroxy-8-(iminomethyl)-3-methyl-5-(1-methylethyl)-2-naphthalenyl]-1H,9H-dinaphtho[1,8-bc:1',8'-gh][1,6]dioxecin-8,16-imin-6-yl]-2,3,8-trihydroxy-6-methyl-4-(1-methylethyl)-1-naphthalenecarboxaldehyde
    • 21891-57-6

  • Applications

    Gossypurpurin (CAS 21891-57-6) is used as a colorant/pigment in coatings, inks, and plastics; it is often evaluated as an intermediate in the synthesis of anthraquinone-based dyes; it may be incorporated into polymer formulations to impart color; it is the subject of industrial research for dye-chemistry applications, with use limited by formulation requirements and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.56
    methanol 4.8
    isopropanol 2.61
    water 0.08
    ethyl acetate 3.11
    n-propanol 4.01
    acetone 7.74
    n-butanol 2.68
    acetonitrile 2.35
    DMF 17.32
    toluene 1.63
    isobutanol 2.43
    1,4-dioxane 8.34
    methyl acetate 5.81
    THF 22.17
    2-butanone 7.97
    n-pentanol 3.05
    sec-butanol 2.82
    n-hexane 0.21
    ethylene glycol 3.42
    NMP 33.23
    cyclohexane 0.22
    DMSO 23.17
    n-butyl acetate 2.61
    n-octanol 1.09
    chloroform 6.47
    n-propyl acetate 3.0
    acetic acid 12.33
    dichloromethane 6.78
    cyclohexanone 10.41
    propylene glycol 3.76
    isopropyl acetate 1.89
    DMAc 22.84
    2-ethoxyethanol 7.96
    isopentanol 1.84
    n-heptane 0.17
    ethyl formate 3.97
    1,2-dichloroethane 4.55
    n-hexanol 2.0
    2-methoxyethanol 10.51
    isobutyl acetate 1.68
    tetrachloromethane 1.57
    n-pentyl acetate 3.37
    transcutol 4.39
    n-heptanol 1.74
    ethylbenzene 0.76
    MIBK 1.96
    2-propoxyethanol 7.78
    tert-butanol 2.34
    MTBE 1.74
    2-butoxyethanol 5.5
    propionic acid 7.24
    o-xylene 0.87
    formic acid 8.49
    diethyl ether 2.14
    m-xylene 0.75
    p-xylene 1.07
    chlorobenzene 1.82
    dimethyl carbonate 4.51
    n-octane 0.11
    formamide 8.92
    cyclopentanone 20.58
    2-pentanone 4.27
    anisole 1.49
    cyclopentyl methyl ether 4.07
    gamma-butyrolactone 20.9
    1-methoxy-2-propanol 6.33
    pyridine 10.01
    3-pentanone 4.07
    furfural 14.13
    n-dodecane 0.06
    diethylene glycol 7.04
    diisopropyl ether 0.43
    tert-amyl alcohol 2.6
    acetylacetone 5.19
    n-hexadecane 0.07
    acetophenone 2.94
    methyl propionate 4.98
    isopentyl acetate 1.94
    trichloroethylene 9.02
    n-nonanol 1.14
    cyclohexanol 2.42
    benzyl alcohol 3.31
    2-ethylhexanol 1.12
    isooctanol 1.29
    dipropyl ether 1.54
    1,2-dichlorobenzene 1.43
    ethyl lactate 2.84
    propylene carbonate 6.94
    n-methylformamide 9.52
    2-pentanol 1.47
    n-pentane 0.19
    1-propoxy-2-propanol 4.37
    1-methoxy-2-propyl acetate 3.32
    2-(2-methoxypropoxy) propanol 2.76
    mesitylene 0.33
    ε-caprolactone 8.82
    p-cymene 0.45
    epichlorohydrin 16.84
    1,1,1-trichloroethane 2.66
    2-aminoethanol 4.56
    morpholine-4-carbaldehyde 17.82
    sulfolane 33.1
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 8.3
    n-hexyl acetate 2.48
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 3.8
    sec-butyl acetate 1.63
    tert-butyl acetate 1.73
    decalin 0.11
    glycerin 6.98
    diglyme 6.3
    acrylic acid 10.55
    isopropyl myristate 0.73
    n-butyric acid 5.3
    acetyl acetate 2.37
    di(2-ethylhexyl) phthalate 1.45
    ethyl propionate 2.31
    nitromethane 15.61
    1,2-diethoxyethane 2.32
    benzonitrile 2.5
    trioctyl phosphate 1.13
    1-bromopropane 2.19
    gamma-valerolactone 25.52
    n-decanol 0.77
    triethyl phosphate 1.17
    4-methyl-2-pentanol 0.74
    propionitrile 2.81
    vinylene carbonate 7.09
    1,1,2-trichlorotrifluoroethane 18.58
    DMS 3.33
    cumene 0.46
    2-octanol 1.21
    2-hexanone 4.37
    octyl acetate 1.26
    limonene 0.58
    1,2-dimethoxyethane 8.43
    ethyl orthosilicate 1.1
    tributyl phosphate 1.05
    diacetone alcohol 4.03
    N,N-dimethylaniline 1.23
    acrylonitrile 4.73
    aniline 2.76
    1,3-propanediol 5.39
    bromobenzene 1.49
    dibromomethane 4.02
    1,1,2,2-tetrachloroethane 7.28
    2-methyl-cyclohexyl acetate 1.8
    tetrabutyl urea 1.86
    diisobutyl methanol 0.46
    2-phenylethanol 2.71
    styrene 0.82
    dioctyl adipate 1.34
    dimethyl sulfate 8.94
    ethyl butyrate 1.72
    methyl lactate 5.26
    butyl lactate 3.48
    diethyl carbonate 1.19
    propanediol butyl ether 4.09
    triethyl orthoformate 1.58
    p-tert-butyltoluene 0.41
    methyl 4-tert-butylbenzoate 2.59
    morpholine 10.72
    tert-butylamine 0.89
    n-dodecanol 0.5
    dimethoxymethane 7.81
    ethylene carbonate 5.34
    cyrene 7.95
    2-ethoxyethyl acetate 5.12
    2-ethylhexyl acetate 1.71
    1,2,4-trichlorobenzene 2.48
    4-methylpyridine 5.69
    dibutyl ether 0.84
    2,6-dimethyl-4-heptanol 0.46
    DEF 5.58
    dimethyl isosorbide 5.25
    tetrachloroethylene 5.67
    eugenol 3.32
    triacetin 2.95
    span 80 3.14
    1,4-butanediol 3.45
    1,1-dichloroethane 2.98
    2-methyl-1-pentanol 2.34
    methyl formate 8.6
    2-methyl-1-butanol 2.28
    n-decane 0.12
    butyronitrile 2.19
    3,7-dimethyl-1-octanol 0.65
    1-chlorooctane 0.49
    1-chlorotetradecane 0.19
    n-nonane 0.11
    undecane 0.08
    tert-butylcyclohexane 0.09
    cyclooctane 0.08
    cyclopentanol 5.28
    tetrahydropyran 5.4
    tert-amyl methyl ether 1.72
    2,5,8-trioxanonane 3.99
    1-hexene 0.77
    2-isopropoxyethanol 5.03
    2,2,2-trifluoroethanol 7.01
    methyl butyrate 3.29

    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