Purpurin anthraquinone

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  • Identifiers

    CAS number
    81-54-9

    Molecular formula
    C14H8O5

    SMILES
    C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 64.06%
    Phenolic 48.86%
    Burnt 33.26%
    Spicy 24.64%
    Balsamic 24.13%
    Bitter 23.36%
    Medicinal 21.65%
    Smoky 19.29%
    Dry 19.26%
    Vanilla 17.39%

     

    Flavor
    Bitter 94.78%
    Odorless 23.74%
    Nitrile 19.49%
    Lovage 19.44%
    Cedarleaf 19.35%
    Sweet-like 19.31%
    Very strong 19.11%
    Indole 18.78%
    Rotten 18.38%
    Parsley 18.24%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    8.56 (weak base)

    Molecular weight
    256.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    870°C

    Flash point

    • 252.27 ˚C est.

  • Synonyms

    • 9,10-Anthracenedione, 1,2,4-trihydroxy-
    • purpurin anthraquinone
    • RefChem:46677
    • PURPURIN
    • 81-54-9
    • 1,2,4-trihydroxyanthracene-9,10-dione
    • 1,2,4-Trihydroxyanthraquinone
    • Verantin
    • Purpurine
    • Hydroxylizaric acid
    • Smoke Brown G
    • 1,2,4-Trihydroxy-9,10-anthracenedione
    • 1,2,4-Trihydroxy-9,10-anthraquinone
    • C.I. 58205
    • 1,2,4-Trihydroxyanthrachinon
    • Anthraquinone, 1,2,4-trihydroxy-
    • C.I. 75410
    • Oxylizarinic acid
    • MFCD00001203
    • 1,2,4-Trihydroxyanthra-9,10-quinone
    • C.I. 1037
    • 1,2,4-trihydroxy-9,10-dihydroanthracene-9,10-dione
    • C.I. Natural Red 8
    • C.I. Natural Red 16
    • L1GT81LS6N
    • MLS002473304
    • CHEBI:8645
    • DTXSID4021214
    • NSC10447
    • NSC-10447
    • Purpurin (85%)
    • SMR001306802
    • CCRIS 3527
    • EINECS 201-359-8
    • NSC 10447
    • UNII-L1GT81LS6N
    • 1,2,4-Trihydroxyanthrachinon [Czech]
    • BRN 1887127
    • Alizarin purpurin
    • 4-Hydroxyalizarin
    • 9TF
    • Purpurin (Standard)
    • PURPURIN (DYE)
    • Purpurin (85per cent)
    • PURPURIN [MI]
    • Spectrum2_000037
    • Spectrum3_001947
    • 1,4-Trihydroxyanthrachinon
    • Epitope ID:116185
    • NCIMech_000036
    • 1,4-Trihydroxyanthraquinone
    • cid_6683
    • 9, 1,2,4-trihydroxy-
    • SCHEMBL33871
    • BSPBio_003547
    • 4-08-00-03568 (Beilstein Handbook Reference)
    • hsp90_173
    • MLS002207287
    • SPECTRUM1505300
    • Purpurin, Dye content 90 %
    • SPBio_000133
    • Anthraquinone,2,4-trihydroxy-
    • CHEMBL294264
    • DTXCID401214
    • orb1301621
    • SCHEMBL29429206
    • SCHEMBL29539242
    • 1,2,4-Trihydroxy-Anthraquinone
    • BDBM67454
    • HY-N0571R
    • KBio3_002835
    • GLXC-07471
    • HMS2232F04
    • HMS3374D11
    • BB_NC-00500
    • HY-N0571
    • Tox21_301526
    • 1,4-Trihydroxy-9,10-anthraquinone
    • CCG-35463
    • s4963
    • SBB006444
    • STK396669
    • AKOS001482720
    • 1,2,4-Trihydroxy-9,10-anthrachinon
    • 4,9,10-trihydroxy-1,2-anthraquinone
    • EBC-609883
    • FP01409
    • SDCCGMLS-0066870.P001
    • CAS-81-54-9
    • NCGC00095346-01
    • NCGC00095346-02
    • NCGC00095346-03
    • NCGC00255399-01
    • WLN: L C666 BV IVJ DQ EQ GQ
    • AC-34603
    • AS-63166
    • DA-67019
    • NCI60_000107
    • ST055354
    • SY051035
    • 1,2,4-Trihydroxyanthra-9,10-quinone #
    • 1,2,4-tris(oxidanyl)anthracene-9,10-dione
    • CS-0009108
    • EU-0000318
    • NS00014423
    • P0605
    • Purpurin, for spectrophotometric det. (of B, Pb)
    • Q116472
    • SR-05000002508
    • doi:10.14272/BBNQQADTFFCFGB-UHFFFAOYSA-N.1
    • SR-05000002508-1
    • InChI=1/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19
    • 81-54-9

  • Applications

    Purpurin anthraquinone (CAS 81-54-9) is primarily used as a pigment and dye intermediate in industrial colorant formulations. It serves as a precursor for anthraquinone-based dyes and pigments for textiles, printing inks, and coatings. The compound may be used as a colorant in polymer systems, imparting reddish hues in specialty plastics and laminates. In cosmetics and personal care, it can be evaluated as a pigment additive subject to regulatory limits. It also finds use in analytical or research contexts as a reference material or synthetic intermediate in dye chemistry, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.36
    methanol 0.17
    isopropanol 0.41
    water 0.02
    ethyl acetate 1.07
    n-propanol 0.42
    acetone 0.89
    n-butanol 0.46
    acetonitrile 0.59
    DMF 16.03
    toluene 1.04
    isobutanol 0.31
    1,4-dioxane 3.37
    methyl acetate 1.61
    THF 16.31
    2-butanone 1.94
    n-pentanol 0.5
    sec-butanol 0.43
    n-hexane 0.01
    ethylene glycol 1.35
    NMP 23.32
    cyclohexane 0.02
    DMSO 18.6
    n-butyl acetate 2.7
    n-octanol 2.74
    chloroform 0.03
    n-propyl acetate 1.3
    acetic acid 0.77
    dichloromethane 0.07
    cyclohexanone 4.3
    propylene glycol 0.64
    isopropyl acetate 1.54
    DMAc 36.73
    2-ethoxyethanol 2.97
    isopentanol 0.77
    n-heptane 0.05
    ethyl formate 0.61
    1,2-dichloroethane 0.22
    n-hexanol 1.46
    2-methoxyethanol 6.21
    isobutyl acetate 0.8
    tetrachloromethane 0.05
    n-pentyl acetate 3.46
    transcutol 7.82
    n-heptanol 2.75
    ethylbenzene 0.98
    MIBK 1.81
    2-propoxyethanol 8.15
    tert-butanol 1.7
    MTBE 0.95
    2-butoxyethanol 6.77
    propionic acid 0.87
    o-xylene 1.5
    formic acid 1.12
    diethyl ether 0.47
    m-xylene 1.13
    p-xylene 0.98
    chlorobenzene 0.29
    dimethyl carbonate 3.74
    n-octane 0.05
    formamide 3.89
    cyclopentanone 8.55
    2-pentanone 1.51
    anisole 2.7
    cyclopentyl methyl ether 3.1
    gamma-butyrolactone 8.3
    1-methoxy-2-propanol 4.96
    pyridine 4.46
    3-pentanone 1.48
    furfural 6.43
    n-dodecane 0.12
    diethylene glycol 8.88
    diisopropyl ether 0.39
    tert-amyl alcohol 1.32
    acetylacetone 3.43
    n-hexadecane 0.16
    acetophenone 4.45
    methyl propionate 2.39
    isopentyl acetate 3.14
    trichloroethylene 0.52
    n-nonanol 3.16
    cyclohexanol 1.07
    benzyl alcohol 2.36
    2-ethylhexanol 1.6
    isooctanol 2.27
    dipropyl ether 1.52
    1,2-dichlorobenzene 0.59
    ethyl lactate 2.39
    propylene carbonate 2.86
    n-methylformamide 2.84
    2-pentanol 0.47
    n-pentane 0.01
    1-propoxy-2-propanol 5.76
    1-methoxy-2-propyl acetate 7.12
    2-(2-methoxypropoxy) propanol 7.54
    mesitylene 0.82
    ε-caprolactone 4.84
    p-cymene 1.6
    epichlorohydrin 5.67
    1,1,1-trichloroethane 0.16
    2-aminoethanol 1.35
    morpholine-4-carbaldehyde 14.45
    sulfolane 19.37
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 3.52
    n-hexyl acetate 4.38
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 7.76
    sec-butyl acetate 1.28
    tert-butyl acetate 3.53
    decalin 0.08
    glycerin 3.75
    diglyme 13.92
    acrylic acid 1.36
    isopropyl myristate 2.49
    n-butyric acid 0.95
    acetyl acetate 1.08
    di(2-ethylhexyl) phthalate 2.8
    ethyl propionate 1.86
    nitromethane 2.73
    1,2-diethoxyethane 2.97
    benzonitrile 2.22
    trioctyl phosphate 2.73
    1-bromopropane 0.12
    gamma-valerolactone 10.14
    n-decanol 2.32
    triethyl phosphate 3.27
    4-methyl-2-pentanol 0.72
    propionitrile 0.98
    vinylene carbonate 2.29
    1,1,2-trichlorotrifluoroethane 6.68
    DMS 5.07
    cumene 0.84
    2-octanol 2.02
    2-hexanone 1.67
    octyl acetate 3.29
    limonene 1.51
    1,2-dimethoxyethane 7.21
    ethyl orthosilicate 3.07
    tributyl phosphate 2.32
    diacetone alcohol 7.26
    N,N-dimethylaniline 3.56
    acrylonitrile 2.07
    aniline 1.98
    1,3-propanediol 1.97
    bromobenzene 0.26
    dibromomethane 0.04
    1,1,2,2-tetrachloroethane 0.6
    2-methyl-cyclohexyl acetate 3.44
    tetrabutyl urea 4.73
    diisobutyl methanol 1.55
    2-phenylethanol 4.55
    styrene 0.68
    dioctyl adipate 3.45
    dimethyl sulfate 10.14
    ethyl butyrate 2.43
    methyl lactate 4.62
    butyl lactate 3.18
    diethyl carbonate 2.33
    propanediol butyl ether 4.09
    triethyl orthoformate 3.26
    p-tert-butyltoluene 1.57
    methyl 4-tert-butylbenzoate 7.49
    morpholine 5.62
    tert-butylamine 0.66
    n-dodecanol 1.69
    dimethoxymethane 5.72
    ethylene carbonate 1.89
    cyrene 7.83
    2-ethoxyethyl acetate 4.57
    2-ethylhexyl acetate 2.71
    1,2,4-trichlorobenzene 1.16
    4-methylpyridine 3.54
    dibutyl ether 1.66
    2,6-dimethyl-4-heptanol 1.55
    DEF 5.33
    dimethyl isosorbide 12.91
    tetrachloroethylene 0.49
    eugenol 7.14
    triacetin 4.6
    span 80 4.86
    1,4-butanediol 0.73
    1,1-dichloroethane 0.07
    2-methyl-1-pentanol 0.78
    methyl formate 1.51
    2-methyl-1-butanol 0.59
    n-decane 0.18
    butyronitrile 0.62
    3,7-dimethyl-1-octanol 2.16
    1-chlorooctane 0.97
    1-chlorotetradecane 0.51
    n-nonane 0.11
    undecane 0.15
    tert-butylcyclohexane 0.08
    cyclooctane 0.03
    cyclopentanol 1.21
    tetrahydropyran 1.55
    tert-amyl methyl ether 1.58
    2,5,8-trioxanonane 12.79
    1-hexene 0.08
    2-isopropoxyethanol 2.55
    2,2,2-trifluoroethanol 0.97
    methyl butyrate 1.92

    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