Sennidin B

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  • Identifiers

    CAS number
    517-44-2

    Molecular formula
    C30H18O10

    SMILES
    C1=CC2=C(C(=C1)O)C(=O)C3=C([C@@H]2[C@H]4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C(=O)O)C=C(C=C3O)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 64.44%
    Phenolic 41.89%
    Balsamic 29.26%
    Bitter 23.57%
    Burnt 20.72%
    Sweet 20.0%
    Nutty 19.62%
    Dry 19.43%
    Spicy 19.24%
    Aromatic 18.63%

     

    Flavor
    Bitter 93.08%
    Odorless 36.82%
    Bland 23.18%
    Sweet-like 20.43%
    Nitrile 20.04%
    Cedarleaf 19.54%
    Lovage 19.4%
    Very strong 19.08%
    Indole 18.8%
    Parsley 18.3%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    4.08 (weak acid)

    Molecular weight
    538.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1578°C

    Flash point

    • 383.05 ˚C est.

  • Synonyms

    • Sennidin B
    • 517-44-2
    • VI631S52AW
    • (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl]-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
    • DTXSID601318414
    • NSC-658576
    • (9,9'-Bianthracene)-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (R*,S*)-
    • (9S)-9-((9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl)-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid
    • (9S)-9-((9R)-2-carboxy-4,5-dihydroxy-10-oxo-9H-anthracen-9-yl)-4,5-dihydroxy-10-oxo-9H-anthracene-2-carboxylic acid
    • (9S)-9-[(9R)-2-carboxy-4,5-dihydroxy-10-oxo-9,10-dihydroanthracen-9-yl]-4,5-dihydroxy-10-oxo-9,10-dihydroanthracene-2-carboxylic acid
    • RefChem:182398
    • DTXCID601748225
    • 208-239-4
    • Sennidine B
    • MFCD00198029
    • UNII-VI631S52AW
    • (9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, (9R,9'S)-REL-
    • [9,9'-Bianthracene]-2,2'-dicarboxylic acid, 9,9',10,10'-tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo-, (9R,9'S)-rel-
    • EINECS 208-239-4
    • NSC 658576
    • Sennidin B (Standard)
    • orb104833
    • SCHEMBL17166295
    • SCHEMBL30479184
    • HY-N6935R
    • CHEBI:172735
    • HY-N6935
    • AKOS037514839
    • AC-34225
    • DA-77799
    • FS137907
    • MS-29930
    • CS-0027782
    • C22591
    • Q27291841
    • (9,9'-BIANTHRACENE)-2,2'-DICARBOXYLIC ACID, 9,9',10,10'-TETRAHYDRO-4,4',5,5'-TETRAHYDROXY-10,10'-DIOXO-, MESO-
    • (9R,9'S)-4,4',5,5'-Tetrahydroxy-10,10'-dioxo-9,9',10,10'-tetrahydro[9,9'-bianthracene]-2,2'-dicarboxylic acid
    • (R*,S*)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo(9,9'-bianthracene)-2,2'-dicarboxylic acid
    • rel-(9R,9'S)-9,9',10,10'-Tetrahydro-4,4',5,5'-tetrahydroxy-10,10'-dioxo[9,9'-bianthracene]-2,2'-dicarboxylic acid
    • 517-44-2

  • Applications

    Sennidin B (CAS 517-44-2) is a hydroxyanthracene-type derivative found in the senna plant; in practice it is used as an intermediate in the synthesis of anthraquinone derivatives and as a reference material for analytical characterization. Potential applications include serving as a precursor for dyes and pigments used in polymers, plastics, and coatings; acting as a research reagent in organic synthesis and natural product chemistry; and being evaluated as a starting point for derivative development in pharmaceutical research. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.77
    methanol 0.67
    isopropanol 0.4
    water 0.0
    ethyl acetate 0.46
    n-propanol 0.89
    acetone 0.38
    n-butanol 0.46
    acetonitrile 0.11
    DMF 10.25
    toluene 0.07
    isobutanol 0.26
    1,4-dioxane 2.14
    methyl acetate 0.66
    THF 5.41
    2-butanone 1.27
    n-pentanol 0.2
    sec-butanol 0.43
    n-hexane 0.0
    ethylene glycol 0.98
    NMP 10.31
    cyclohexane 0.0
    DMSO 9.21
    n-butyl acetate 0.31
    n-octanol 0.17
    chloroform 0.05
    n-propyl acetate 0.25
    acetic acid 1.2
    dichloromethane 0.05
    cyclohexanone 1.14
    propylene glycol 1.45
    isopropyl acetate 0.23
    DMAc 15.85
    2-ethoxyethanol 3.47
    isopentanol 0.2
    n-heptane 0.0
    ethyl formate 0.44
    1,2-dichloroethane 0.07
    n-hexanol 0.13
    2-methoxyethanol 11.12
    isobutyl acetate 0.07
    tetrachloromethane 0.01
    n-pentyl acetate 0.32
    transcutol 2.94
    n-heptanol 0.2
    ethylbenzene 0.03
    MIBK 0.17
    2-propoxyethanol 4.0
    tert-butanol 0.21
    MTBE 0.14
    2-butoxyethanol 1.91
    propionic acid 1.04
    o-xylene 0.05
    formic acid 1.79
    diethyl ether 0.25
    m-xylene 0.04
    p-xylene 0.03
    chlorobenzene 0.02
    dimethyl carbonate 0.85
    n-octane 0.0
    formamide 2.92
    cyclopentanone 2.68
    2-pentanone 0.54
    anisole 0.19
    cyclopentyl methyl ether 0.47
    gamma-butyrolactone 3.65
    1-methoxy-2-propanol 6.36
    pyridine 1.46
    3-pentanone 0.46
    furfural 2.1
    n-dodecane 0.0
    diethylene glycol 3.23
    diisopropyl ether 0.02
    tert-amyl alcohol 0.28
    acetylacetone 0.6
    n-hexadecane 0.0
    acetophenone 0.26
    methyl propionate 1.14
    isopentyl acetate 0.2
    trichloroethylene 0.16
    n-nonanol 0.2
    cyclohexanol 0.22
    benzyl alcohol 0.28
    2-ethylhexanol 0.07
    isooctanol 0.12
    dipropyl ether 0.24
    1,2-dichlorobenzene 0.02
    ethyl lactate 0.56
    propylene carbonate 0.6
    n-methylformamide 3.43
    2-pentanol 0.18
    n-pentane 0.0
    1-propoxy-2-propanol 2.24
    1-methoxy-2-propyl acetate 1.1
    2-(2-methoxypropoxy) propanol 1.48
    mesitylene 0.02
    ε-caprolactone 1.62
    p-cymene 0.02
    epichlorohydrin 2.32
    1,1,1-trichloroethane 0.02
    2-aminoethanol 1.91
    morpholine-4-carbaldehyde 11.13
    sulfolane 6.95
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.99
    n-hexyl acetate 0.34
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 1.85
    sec-butyl acetate 0.13
    tert-butyl acetate 0.24
    decalin 0.0
    glycerin 5.41
    diglyme 3.12
    acrylic acid 1.28
    isopropyl myristate 0.11
    n-butyric acid 0.89
    acetyl acetate 0.17
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.37
    nitromethane 2.13
    1,2-diethoxyethane 0.63
    benzonitrile 0.1
    trioctyl phosphate 0.15
    1-bromopropane 0.04
    gamma-valerolactone 10.76
    n-decanol 0.12
    triethyl phosphate 0.2
    4-methyl-2-pentanol 0.06
    propionitrile 0.25
    vinylene carbonate 0.61
    1,1,2-trichlorotrifluoroethane 3.86
    DMS 0.42
    cumene 0.02
    2-octanol 0.11
    2-hexanone 0.27
    octyl acetate 0.21
    limonene 0.03
    1,2-dimethoxyethane 3.79
    ethyl orthosilicate 0.18
    tributyl phosphate 0.13
    diacetone alcohol 0.96
    N,N-dimethylaniline 0.15
    acrylonitrile 0.51
    aniline 0.27
    1,3-propanediol 2.57
    bromobenzene 0.01
    dibromomethane 0.02
    1,1,2,2-tetrachloroethane 0.18
    2-methyl-cyclohexyl acetate 0.17
    tetrabutyl urea 0.37
    diisobutyl methanol 0.04
    2-phenylethanol 0.23
    styrene 0.03
    dioctyl adipate 0.23
    dimethyl sulfate 1.66
    ethyl butyrate 0.3
    methyl lactate 2.29
    butyl lactate 0.66
    diethyl carbonate 0.18
    propanediol butyl ether 1.38
    triethyl orthoformate 0.38
    p-tert-butyltoluene 0.02
    methyl 4-tert-butylbenzoate 0.47
    morpholine 5.17
    tert-butylamine 0.05
    n-dodecanol 0.07
    dimethoxymethane 3.75
    ethylene carbonate 0.45
    cyrene 1.58
    2-ethoxyethyl acetate 0.79
    2-ethylhexyl acetate 0.16
    1,2,4-trichlorobenzene 0.05
    4-methylpyridine 0.56
    dibutyl ether 0.15
    2,6-dimethyl-4-heptanol 0.04
    DEF 1.81
    dimethyl isosorbide 1.66
    tetrachloroethylene 0.12
    eugenol 0.63
    triacetin 0.52
    span 80 1.02
    1,4-butanediol 0.47
    1,1-dichloroethane 0.03
    2-methyl-1-pentanol 0.12
    methyl formate 1.34
    2-methyl-1-butanol 0.28
    n-decane 0.01
    butyronitrile 0.17
    3,7-dimethyl-1-octanol 0.09
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.49
    tetrahydropyran 0.73
    tert-amyl methyl ether 0.22
    2,5,8-trioxanonane 1.98
    1-hexene 0.02
    2-isopropoxyethanol 1.08
    2,2,2-trifluoroethanol 0.45
    methyl butyrate 0.47

    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