Emodic Acid

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  • Identifiers

    CAS number
    478-45-5

    Molecular formula
    C15H8O7

    SMILES
    C1=C(C=C(C2=C1C(=O)C3=C(C2=O)C(=CC(=C3)O)O)O)C(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 70.27%
    Phenolic 39.68%
    Burnt 25.35%
    Balsamic 23.57%
    Bitter 22.65%
    Dry 18.67%
    Nutty 18.19%
    Milky 16.98%
    Spicy 16.47%
    Aromatic 16.01%

     

    Flavor
    Bitter 87.26%
    Odorless 38.81%
    Bland 22.41%
    Nitrile 20.5%
    Sweet-like 20.48%
    Cedarleaf 19.72%
    Mild 19.69%
    Lovage 19.69%
    Very strong 19.49%
    Rotten 19.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    6.92 (neutral)

    Molecular weight
    300.22 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    737°C

    Flash point

    • 320.46 ˚C est.

  • Synonyms

    • Emodic acid
    • 4,5,7-trihydroxy-9,10-dioxoanthracene-2-carboxylic acid
    • EXD4256WVW
    • 2-Anthracenecarboxylic acid, 9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-
    • RefChem:1084082
    • 478-45-5
    • MLS000876948
    • NSC624610
    • SMR000440655
    • 2-Anthracenecarboxylicacid, 9,10-dihydro-4,5,7-trihydroxy-9,10-dioxo-
    • 4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid
    • hydroxyl rhein
    • 6-hydroxylrhein
    • Spectrum_000189
    • SpecPlus_000784
    • Spectrum2_000421
    • Spectrum3_001129
    • Spectrum4_001974
    • Spectrum5_000645
    • 4,5,7-Trihydroxy-9,10-dioxo-9,10-dihydro-2-anthracenecarboxylic acid
    • BSPBio_002597
    • KBioGR_002473
    • KBioSS_000669
    • DivK1c_006880
    • SPECTRUM1504060
    • SPBio_000402
    • CHEMBL290914
    • cid_361510
    • MEGxm0_000113
    • orb1991881
    • SCHEMBL5073407
    • SCHEMBL29360148
    • ACon0_001437
    • ACon1_000410
    • CHEBI:93655
    • KBio1_001824
    • KBio2_000669
    • KBio2_003237
    • KBio2_005805
    • KBio3_002097
    • BDBM115127
    • HMS2267O14
    • CCG-38681
    • 9,10-Dihydro-4,5,7-trihydroxy-9,10-dioxo-2-anthracenecarboxylic acid
    • AKOS040734875
    • NSC-624610
    • SDCCGMLS-0066762.P001
    • NCGC00095847-01
    • NCGC00095847-02
    • NCGC00095847-03
    • 4,5,7- trihydroxy-2-carboxyanthraquinone
    • HY-134000
    • CS-0136365
    • 4,5,7-trihydroxyanthraquinone-2-carboxylic acid
    • BRD-K94841585-001-03-6
    • Q27165344
    • 4,5,7-trihydroxy-9,10-diketo-anthracene-2-carboxylic acid
    • 4,5,7-trihydroxy-9,10-dioxo-anthracene-2-carboxylic acid
    • 4,5,7-tris(oxidanyl)-9,10-bis(oxidanylidene)anthracene-2-carboxylic acid
    • 478-45-5

  • Applications

    Emodic acid, CAS 478-45-5, is primarily used as an intermediate in the synthesis of aromatic compounds, serving as a precursor for anthraquinone-based dyes and pigments. It is commonly evaluated as a building block in specialty polymers and resin systems, enabling functionalization in coatings and inks. In pharmaceutical and chemical research, it often acts as a reagent for organic synthesis and derivatization studies. Its role may extend to applications in coatings, inks, and related industrial formulations where it provides aromatic functionality or acts as a reactive component, with actual use governed by local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.18
    methanol 0.67
    isopropanol 1.21
    water 0.03
    ethyl acetate 0.91
    n-propanol 1.45
    acetone 0.28
    n-butanol 1.2
    acetonitrile 0.36
    DMF 22.98
    toluene 0.15
    isobutanol 0.62
    1,4-dioxane 3.76
    methyl acetate 1.16
    THF 15.14
    2-butanone 1.48
    n-pentanol 0.83
    sec-butanol 1.19
    n-hexane 0.01
    ethylene glycol 3.83
    NMP 26.59
    cyclohexane 0.01
    DMSO 28.55
    n-butyl acetate 1.51
    n-octanol 1.88
    chloroform 0.0
    n-propyl acetate 1.34
    acetic acid 0.65
    dichloromethane 0.01
    cyclohexanone 2.11
    propylene glycol 2.66
    isopropyl acetate 0.89
    DMAc 41.68
    2-ethoxyethanol 13.07
    isopentanol 0.99
    n-heptane 0.02
    ethyl formate 0.5
    1,2-dichloroethane 0.02
    n-hexanol 0.89
    2-methoxyethanol 24.99
    isobutyl acetate 0.32
    tetrachloromethane 0.0
    n-pentyl acetate 1.58
    transcutol 11.57
    n-heptanol 1.96
    ethylbenzene 0.2
    MIBK 0.81
    2-propoxyethanol 17.8
    tert-butanol 1.86
    MTBE 0.5
    2-butoxyethanol 9.84
    propionic acid 1.42
    o-xylene 0.25
    formic acid 2.21
    diethyl ether 0.61
    m-xylene 0.18
    p-xylene 0.17
    chlorobenzene 0.02
    dimethyl carbonate 2.34
    n-octane 0.02
    formamide 7.04
    cyclopentanone 4.83
    2-pentanone 1.02
    anisole 1.29
    cyclopentyl methyl ether 2.44
    gamma-butyrolactone 8.02
    1-methoxy-2-propanol 20.68
    pyridine 2.11
    3-pentanone 0.92
    furfural 4.53
    n-dodecane 0.04
    diethylene glycol 17.11
    diisopropyl ether 0.18
    tert-amyl alcohol 1.61
    acetylacetone 1.31
    n-hexadecane 0.05
    acetophenone 1.93
    methyl propionate 2.78
    isopentyl acetate 1.12
    trichloroethylene 0.03
    n-nonanol 2.19
    cyclohexanol 1.04
    benzyl alcohol 1.46
    2-ethylhexanol 0.7
    isooctanol 1.34
    dipropyl ether 1.78
    1,2-dichlorobenzene 0.04
    ethyl lactate 3.29
    propylene carbonate 1.58
    n-methylformamide 6.44
    2-pentanol 0.83
    n-pentane 0.01
    1-propoxy-2-propanol 10.9
    1-methoxy-2-propyl acetate 4.92
    2-(2-methoxypropoxy) propanol 8.31
    mesitylene 0.12
    ε-caprolactone 4.13
    p-cymene 0.26
    epichlorohydrin 3.11
    1,1,1-trichloroethane 0.01
    2-aminoethanol 5.24
    morpholine-4-carbaldehyde 24.4
    sulfolane 18.42
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 3.17
    n-hexyl acetate 2.05
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 10.8
    sec-butyl acetate 0.79
    tert-butyl acetate 1.49
    decalin 0.02
    glycerin 11.93
    diglyme 15.83
    acrylic acid 1.76
    isopropyl myristate 1.13
    n-butyric acid 1.15
    acetyl acetate 0.32
    di(2-ethylhexyl) phthalate 1.27
    ethyl propionate 2.14
    nitromethane 2.16
    1,2-diethoxyethane 2.81
    benzonitrile 0.59
    trioctyl phosphate 1.35
    1-bromopropane 0.02
    gamma-valerolactone 14.23
    n-decanol 1.64
    triethyl phosphate 1.71
    4-methyl-2-pentanol 0.56
    propionitrile 0.9
    vinylene carbonate 1.22
    1,1,2-trichlorotrifluoroethane 5.13
    DMS 1.91
    cumene 0.15
    2-octanol 1.21
    2-hexanone 1.18
    octyl acetate 1.73
    limonene 0.24
    1,2-dimethoxyethane 15.64
    ethyl orthosilicate 1.54
    tributyl phosphate 1.11
    diacetone alcohol 6.5
    N,N-dimethylaniline 1.54
    acrylonitrile 1.68
    aniline 0.82
    1,3-propanediol 6.7
    bromobenzene 0.01
    dibromomethane 0.0
    1,1,2,2-tetrachloroethane 0.06
    2-methyl-cyclohexyl acetate 1.51
    tetrabutyl urea 2.97
    diisobutyl methanol 0.59
    2-phenylethanol 1.95
    styrene 0.13
    dioctyl adipate 1.91
    dimethyl sulfate 5.98
    ethyl butyrate 1.78
    methyl lactate 7.55
    butyl lactate 2.63
    diethyl carbonate 1.26
    propanediol butyl ether 6.19
    triethyl orthoformate 2.31
    p-tert-butyltoluene 0.26
    methyl 4-tert-butylbenzoate 3.93
    morpholine 11.21
    tert-butylamine 0.45
    n-dodecanol 1.08
    dimethoxymethane 12.43
    ethylene carbonate 1.03
    cyrene 9.82
    2-ethoxyethyl acetate 2.67
    2-ethylhexyl acetate 0.89
    1,2,4-trichlorobenzene 0.09
    4-methylpyridine 1.4
    dibutyl ether 1.28
    2,6-dimethyl-4-heptanol 0.59
    DEF 5.84
    dimethyl isosorbide 12.5
    tetrachloroethylene 0.04
    eugenol 4.91
    triacetin 2.55
    span 80 4.68
    1,4-butanediol 1.99
    1,1-dichloroethane 0.01
    2-methyl-1-pentanol 0.67
    methyl formate 1.69
    2-methyl-1-butanol 0.92
    n-decane 0.06
    butyronitrile 0.6
    3,7-dimethyl-1-octanol 0.97
    1-chlorooctane 0.23
    1-chlorotetradecane 0.13
    n-nonane 0.04
    undecane 0.05
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 1.51
    tetrahydropyran 1.45
    tert-amyl methyl ether 0.99
    2,5,8-trioxanonane 14.24
    1-hexene 0.06
    2-isopropoxyethanol 6.17
    2,2,2-trifluoroethanol 0.62
    methyl butyrate 2.11

    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