Aloe emodin

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  • Identifiers

    CAS number
    481-72-1

    Molecular formula
    C15H10O5

    SMILES
    C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 53.86%
    Phenolic 44.29%
    Sweet 37.73%
    Vanilla 31.88%
    Balsamic 30.29%
    Bitter 29.21%
    Burnt 26.22%
    Powdery 24.42%
    Spicy 23.97%
    Creamy 23.73%

     

    Flavor
    Bitter 94.29%
    Odorless 27.16%
    Sweet-like 20.38%
    Bland 20.33%
    Lovage 19.96%
    Nitrile 19.73%
    Cedarleaf 19.58%
    Very strong 19.08%
    Parsley 19.0%
    Indole 18.83%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.59 (weak base)

    Molecular weight
    270.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    770°C

    Melting point expt.

    • 221 - 223 °C

    Flash point

    • 286.4 ˚C est.

  • Synonyms

    • Aloe-emodin
    • Aloe emodin
    • 481-72-1
    • Aloeemodin
    • Rhabarberone
    • 1,8-dihydroxy-3-(hydroxymethyl)anthracene-9,10-dione
    • 3-Hydroxymethylchrysazin
    • 3-Hydroxymethylchrysazine
    • 1,8-Dihydroxy-3-(hydroxymethyl)anthraquinone
    • 1,8-Dihydroxy-3-hydroxymethylanthraquinone
    • 1,8-Dihydroxy-3-(hydroxymethyl)-9,10-anthracenedione
    • C8IYT9CR7C
    • DTXSID2030695
    • NSC-38628
    • CHEBI:2607
    • DTXCID0010695
    • RefChem:27157
    • 207-571-7
    • Aloe-emodine
    • EMODINE
    • 9,10-Anthracenedione, 1,8-dihydroxy-3-(hydroxymethyl)-
    • NSC 38628
    • MFCD00017373
    • 3-(Hydroxymethyl)chrysazin
    • CHEMBL40275
    • 1,8-dihydroxy-3-hydroxymethyl-anthraquinone
    • NSC38628
    • 1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone
    • 1,8-DIHYDROXY-3-(HYDROXYMETHYL)-9,10-DIHYDROANTHRACENE-9,10-DIONE
    • Anthraquinone, 1,8-dihydroxy-3-(hydroxymethyl)-
    • Aloe-emodol
    • 1,8-Dihydroxy-3-(hydroxymethyl)-anthracene-9,10-dione (Aloe-Emodin)
    • SMR000470920
    • CCRIS 3526
    • Diacerein EP Impurity B
    • EINECS 207-571-7
    • UNII-C8IYT9CR7C
    • BRN 2059062
    • aloe-emodinin
    • AloeEmodine
    • Aloeemodin;
    • Rottlerin?
    • Aloe-emodin;
    • Aloe emodin (Standard)
    • Diacerein impurity B CRS
    • ALOE-EMODIN [MI]
    • 4-08-00-03578 (Beilstein Handbook Reference)
    • cid_10207
    • MLS000697563
    • MLS006011799
    • SCHEMBL309756
    • ANTHRAQUINONE, 1,8-DIHYDROXY-3-HYDROXYMETHYL-
    • orb1304946
    • Aloe-emodin, analytical standard
    • SCHEMBL29398579
    • SCHEMBL29814516
    • Aloe-emodin - Bio-X trade mark
    • HY-N0189R
    • Aloe-emodin, >=95% (HPLC)
    • HMS3655N16
    • BB_NC-02562
    • EX-A6788
    • HY-N0189
    • MSK40044
    • Tox21_302400
    • AC-020
    • BBL027838
    • BDBM50085551
    • LMPK13040002
    • s2259
    • STL146380
    • AKOS005720864
    • CCG-208456
    • CS-3709
    • EBC-459060
    • FA17318
    • 9, 1,8-dihydroxy-3-(hydroxymethyl)-
    • SMP2_000291
    • NCGC00163510-01
    • NCGC00163510-02
    • NCGC00163510-03
    • NCGC00255349-01
    • AS-11638
    • BA164148
    • CAS-481-72-1
    • NCI60_003685
    • A2491
    • NS00018020
    • SW219916-1
    • Anthraquinone,8-dihydroxy-3-(hydroxymethyl)-
    • 1,8-Dihydroxy-3-(hydroxymethyl) anthraquinone
    • 481A721
    • F300785
    • SR-01000765772
    • 1,8-dihydroxy-3-hydroxymethyl-9,10-anthracenedione
    • Q3533249
    • SR-01000765772-3
    • BRD-K04851519-001-06-8
    • DIHYDROXY-3-HYDROXYMETHYLANTHRAQUINONE, 1,8-
    • 1,8-Dihydroxy-3-(hydroxymethyl)anthra-9,10-quinone #
    • 1,8-Dihydroxy-3-hydroxymethyl-9,10-anthracenedione, 9CI
    • 9,?10-?Anthracenedione, 1,?8-?dihydroxy-?3-?(hydroxymethyl)?-
    • 9,10-Dihydro-4,5-dihydroxy-9,10-dioxo-2-hydroxymethyl-anthracene
    • Diacerein impurity B, European Pharmacopoeia (EP) Reference Standard
    • InChI=1/C15H10O5/c16-6-7-4-9-13(11(18)5-7)15(20)12-8(14(9)19)2-1-3-10(12)17/h1-5,16-18H,6H
    • 481-72-1

  • Applications

    Aloe emodin (CAS 481-72-1) is an anthraquinone derivative derived from Aloe vera, mainly used as an intermediate in the synthesis of anthraquinone-based dyes and other pharmaceutical precursors; it can function as a natural pigment/colorant in coatings, inks, and personal care formulations; it also serves as a starting material for pigment production in polymers and plastics; in research and development, Aloe emodin is explored as a building block for additional anthraquinone derivatives with industrial applications; its use as a cosmetic colorant or ingredient may be considered, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.17
    methanol 0.05
    isopropanol 0.19
    water 0.01
    ethyl acetate 0.56
    n-propanol 0.2
    acetone 0.36
    n-butanol 0.28
    acetonitrile 0.32
    DMF 12.76
    toluene 0.33
    isobutanol 0.15
    1,4-dioxane 2.42
    methyl acetate 0.74
    THF 9.72
    2-butanone 0.85
    n-pentanol 0.35
    sec-butanol 0.15
    n-hexane 0.0
    ethylene glycol 1.09
    NMP 21.03
    cyclohexane 0.01
    DMSO 13.6
    n-butyl acetate 1.93
    n-octanol 1.6
    chloroform 0.02
    n-propyl acetate 1.12
    acetic acid 1.01
    dichloromethane 0.03
    cyclohexanone 3.47
    propylene glycol 0.58
    isopropyl acetate 0.98
    DMAc 30.57
    2-ethoxyethanol 3.11
    isopentanol 0.53
    n-heptane 0.01
    ethyl formate 0.44
    1,2-dichloroethane 0.09
    n-hexanol 0.75
    2-methoxyethanol 6.1
    isobutyl acetate 0.82
    tetrachloromethane 0.02
    n-pentyl acetate 2.35
    transcutol 10.14
    n-heptanol 1.82
    ethylbenzene 0.37
    MIBK 1.37
    2-propoxyethanol 8.66
    tert-butanol 0.92
    MTBE 0.29
    2-butoxyethanol 6.91
    propionic acid 0.7
    o-xylene 0.49
    formic acid 1.5
    diethyl ether 0.13
    m-xylene 0.45
    p-xylene 0.44
    chlorobenzene 0.16
    dimethyl carbonate 2.85
    n-octane 0.01
    formamide 3.91
    cyclopentanone 5.88
    2-pentanone 0.8
    anisole 1.71
    cyclopentyl methyl ether 1.52
    gamma-butyrolactone 6.83
    1-methoxy-2-propanol 5.18
    pyridine 2.94
    3-pentanone 0.65
    furfural 6.76
    n-dodecane 0.04
    diethylene glycol 10.95
    diisopropyl ether 0.13
    tert-amyl alcohol 0.53
    acetylacetone 2.87
    n-hexadecane 0.05
    acetophenone 3.77
    methyl propionate 1.3
    isopentyl acetate 2.4
    trichloroethylene 0.3
    n-nonanol 1.95
    cyclohexanol 0.56
    benzyl alcohol 2.35
    2-ethylhexanol 0.98
    isooctanol 1.64
    dipropyl ether 0.77
    1,2-dichlorobenzene 0.34
    ethyl lactate 2.73
    propylene carbonate 2.65
    n-methylformamide 2.06
    2-pentanol 0.21
    n-pentane 0.0
    1-propoxy-2-propanol 5.89
    1-methoxy-2-propyl acetate 6.53
    2-(2-methoxypropoxy) propanol 8.12
    mesitylene 0.35
    ε-caprolactone 4.43
    p-cymene 0.75
    epichlorohydrin 4.14
    1,1,1-trichloroethane 0.06
    2-aminoethanol 0.99
    morpholine-4-carbaldehyde 17.17
    sulfolane 18.51
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.59
    n-hexyl acetate 3.07
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.47
    sec-butyl acetate 1.01
    tert-butyl acetate 2.46
    decalin 0.03
    glycerin 4.78
    diglyme 14.98
    acrylic acid 1.48
    isopropyl myristate 1.64
    n-butyric acid 0.91
    acetyl acetate 0.81
    di(2-ethylhexyl) phthalate 2.59
    ethyl propionate 1.33
    nitromethane 2.89
    1,2-diethoxyethane 2.48
    benzonitrile 1.91
    trioctyl phosphate 2.18
    1-bromopropane 0.04
    gamma-valerolactone 12.48
    n-decanol 1.45
    triethyl phosphate 2.67
    4-methyl-2-pentanol 0.45
    propionitrile 0.57
    vinylene carbonate 2.48
    1,1,2-trichlorotrifluoroethane 7.92
    DMS 4.02
    cumene 0.37
    2-octanol 1.05
    2-hexanone 1.28
    octyl acetate 2.3
    limonene 0.69
    1,2-dimethoxyethane 7.34
    ethyl orthosilicate 2.36
    tributyl phosphate 1.89
    diacetone alcohol 7.15
    N,N-dimethylaniline 2.3
    acrylonitrile 1.61
    aniline 1.28
    1,3-propanediol 1.64
    bromobenzene 0.12
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.34
    2-methyl-cyclohexyl acetate 3.17
    tetrabutyl urea 4.03
    diisobutyl methanol 0.9
    2-phenylethanol 3.96
    styrene 0.29
    dioctyl adipate 3.02
    dimethyl sulfate 8.61
    ethyl butyrate 2.03
    methyl lactate 4.58
    butyl lactate 3.12
    diethyl carbonate 1.92
    propanediol butyl ether 4.6
    triethyl orthoformate 2.87
    p-tert-butyltoluene 0.72
    methyl 4-tert-butylbenzoate 6.6
    morpholine 3.98
    tert-butylamine 0.26
    n-dodecanol 1.01
    dimethoxymethane 4.9
    ethylene carbonate 1.93
    cyrene 10.68
    2-ethoxyethyl acetate 3.9
    2-ethylhexyl acetate 1.94
    1,2,4-trichlorobenzene 0.74
    4-methylpyridine 2.39
    dibutyl ether 0.96
    2,6-dimethyl-4-heptanol 0.9
    DEF 3.58
    dimethyl isosorbide 14.13
    tetrachloroethylene 0.26
    eugenol 7.47
    triacetin 4.78
    span 80 5.38
    1,4-butanediol 0.64
    1,1-dichloroethane 0.02
    2-methyl-1-pentanol 0.56
    methyl formate 1.19
    2-methyl-1-butanol 0.32
    n-decane 0.06
    butyronitrile 0.41
    3,7-dimethyl-1-octanol 1.4
    1-chlorooctane 0.37
    1-chlorotetradecane 0.22
    n-nonane 0.03
    undecane 0.05
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 0.64
    tetrahydropyran 0.68
    tert-amyl methyl ether 0.5
    2,5,8-trioxanonane 13.48
    1-hexene 0.03
    2-isopropoxyethanol 2.62
    2,2,2-trifluoroethanol 1.02
    methyl butyrate 1.63

    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