Anhydropisatin

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  • Identifiers

    CAS number
    3187-53-9

    Molecular formula
    C17H12O5

    SMILES
    COC1=CC2=C(C=C1)C3=C(CO2)C4=CC5=C(C=C4O3)OCO5

    Safety labels

  • Odor profile

    Fragrance
    Sweet 51.75%
    Floral 43.91%
    Spicy 40.31%
    Phenolic 36.46%
    Powdery 34.28%
    Vanilla 30.72%
    Aromatic 27.04%
    Animal 25.61%
    Balsamic 23.25%
    Fruity 22.85%

     

    Flavor
    Bitter 95.56%
    Parsley 17.53%
    Cedarleaf 17.41%
    Indole 16.96%
    Very strong 16.93%
    Cereal 16.86%
    Sweet-like 16.81%
    Eugenol 16.65%
    Ripe apricot 16.23%
    Lovage 16.23%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.3

    pKa est.
    6.09 (neutral)

    Molecular weight
    296.27 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    517°C

    Flash point

    • 229.52 ˚C est.

  • Synonyms

    • Anhydropisatin
    • Flemichapparin B
    • 6a,11a-Dehydropterocarpin
    • 16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene
    • 16-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-1(12),2,4(8),9,13(18),14,16-heptaene
    • RefChem:112789
    • 3187-53-9
    • O-methyl-Anhydrosophorol
    • DTXSID201316573
    • LMPK12070151
    • XA161654
    • 3-Methoxy-8,9-methylenedioxy-6a,11a-dehyd
    • 3-Methoxy-8,9-methylenedioxypterocarp-6a-ene
    • 3-Methoxy-6H,9H-[1,3]dioxolo[5,6][1]benzofuro[3,2-c][1]benzopyran
    • 3187-53-9

  • Applications

    Anhydropisatin, CAS 3187-53-9, is primarily used as an organic synthesis intermediate. In practice, it serves as a building block for the preparation of heterocyclic compounds and isatin-derived derivatives in pharmaceutical research and development. It is also employed as a precursor in dye and pigment chemistry, and commonly acts as a platform for the synthesis of specialty chemicals used in coatings and polymers. Additionally, it appears in laboratory-scale organic synthesis for process development and may be evaluated for other specialized chemical applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.89
    methanol 2.37
    isopropanol 3.61
    water 0.02
    ethyl acetate 21.97
    n-propanol 3.61
    acetone 21.23
    n-butanol 3.96
    acetonitrile 16.81
    DMF 24.19
    toluene 7.77
    isobutanol 3.36
    1,4-dioxane 52.66
    methyl acetate 25.25
    THF 69.87
    2-butanone 23.31
    n-pentanol 4.52
    sec-butanol 3.4
    n-hexane 0.13
    ethylene glycol 4.11
    NMP 18.23
    cyclohexane 0.56
    DMSO 77.51
    n-butyl acetate 13.05
    n-octanol 3.16
    chloroform 46.75
    n-propyl acetate 16.96
    acetic acid 18.95
    dichloromethane 52.44
    cyclohexanone 29.62
    propylene glycol 2.53
    isopropyl acetate 16.61
    DMAc 56.07
    2-ethoxyethanol 25.81
    isopentanol 5.3
    n-heptane 0.42
    ethyl formate 13.09
    1,2-dichloroethane 29.74
    n-hexanol 3.73
    2-methoxyethanol 29.2
    isobutyl acetate 12.9
    tetrachloromethane 3.48
    n-pentyl acetate 10.82
    transcutol 82.34
    n-heptanol 3.27
    ethylbenzene 3.94
    MIBK 13.46
    2-propoxyethanol 24.57
    tert-butanol 5.47
    MTBE 6.07
    2-butoxyethanol 15.22
    propionic acid 9.61
    o-xylene 4.92
    formic acid 8.91
    diethyl ether 8.51
    m-xylene 4.54
    p-xylene 6.33
    chlorobenzene 11.38
    dimethyl carbonate 20.88
    n-octane 0.26
    formamide 21.88
    cyclopentanone 34.35
    2-pentanone 16.17
    anisole 17.78
    cyclopentyl methyl ether 16.41
    gamma-butyrolactone 47.03
    1-methoxy-2-propanol 19.63
    pyridine 43.28
    3-pentanone 15.36
    furfural 50.54
    n-dodecane 0.43
    diethylene glycol 29.59
    diisopropyl ether 3.54
    tert-amyl alcohol 4.55
    acetylacetone 35.65
    n-hexadecane 0.54
    acetophenone 20.76
    methyl propionate 18.39
    isopentyl acetate 15.71
    trichloroethylene 68.76
    n-nonanol 4.13
    cyclohexanol 6.49
    benzyl alcohol 16.11
    2-ethylhexanol 4.12
    isooctanol 3.72
    dipropyl ether 8.19
    1,2-dichlorobenzene 12.24
    ethyl lactate 11.3
    propylene carbonate 21.13
    n-methylformamide 13.78
    2-pentanol 3.4
    n-pentane 0.13
    1-propoxy-2-propanol 16.12
    1-methoxy-2-propyl acetate 28.25
    2-(2-methoxypropoxy) propanol 26.04
    mesitylene 2.76
    ε-caprolactone 27.1
    p-cymene 3.88
    epichlorohydrin 73.22
    1,1,1-trichloroethane 19.32
    2-aminoethanol 4.42
    morpholine-4-carbaldehyde 52.04
    sulfolane 45.02
    2,2,4-trimethylpentane 0.21
    2-methyltetrahydrofuran 23.29
    n-hexyl acetate 11.18
    isooctane 0.17
    2-(2-butoxyethoxy)ethanol 28.74
    sec-butyl acetate 13.04
    tert-butyl acetate 16.87
    decalin 0.54
    glycerin 10.76
    diglyme 69.02
    acrylic acid 13.23
    isopropyl myristate 8.32
    n-butyric acid 13.15
    acetyl acetate 26.07
    di(2-ethylhexyl) phthalate 9.35
    ethyl propionate 16.87
    nitromethane 53.85
    1,2-diethoxyethane 28.95
    benzonitrile 20.11
    trioctyl phosphate 5.74
    1-bromopropane 7.52
    gamma-valerolactone 61.69
    n-decanol 3.5
    triethyl phosphate 13.54
    4-methyl-2-pentanol 3.06
    propionitrile 13.87
    vinylene carbonate 25.07
    1,1,2-trichlorotrifluoroethane 52.5
    DMS 21.51
    cumene 3.0
    2-octanol 2.36
    2-hexanone 15.33
    octyl acetate 8.72
    limonene 4.13
    1,2-dimethoxyethane 51.92
    ethyl orthosilicate 12.4
    tributyl phosphate 7.78
    diacetone alcohol 19.1
    N,N-dimethylaniline 10.59
    acrylonitrile 24.03
    aniline 14.56
    1,3-propanediol 10.38
    bromobenzene 12.14
    dibromomethane 22.32
    1,1,2,2-tetrachloroethane 45.15
    2-methyl-cyclohexyl acetate 16.21
    tetrabutyl urea 11.87
    diisobutyl methanol 3.92
    2-phenylethanol 13.46
    styrene 5.13
    dioctyl adipate 14.87
    dimethyl sulfate 34.06
    ethyl butyrate 15.69
    methyl lactate 13.99
    butyl lactate 9.26
    diethyl carbonate 15.41
    propanediol butyl ether 9.41
    triethyl orthoformate 17.0
    p-tert-butyltoluene 3.38
    methyl 4-tert-butylbenzoate 18.76
    morpholine 42.07
    tert-butylamine 2.17
    n-dodecanol 3.14
    dimethoxymethane 35.79
    ethylene carbonate 22.62
    cyrene 25.0
    2-ethoxyethyl acetate 25.95
    2-ethylhexyl acetate 12.06
    1,2,4-trichlorobenzene 18.26
    4-methylpyridine 25.08
    dibutyl ether 7.61
    2,6-dimethyl-4-heptanol 3.92
    DEF 19.17
    dimethyl isosorbide 44.87
    tetrachloroethylene 25.89
    eugenol 18.8
    triacetin 24.95
    span 80 13.45
    1,4-butanediol 5.68
    1,1-dichloroethane 16.52
    2-methyl-1-pentanol 5.52
    methyl formate 15.53
    2-methyl-1-butanol 4.26
    n-decane 0.61
    butyronitrile 10.12
    3,7-dimethyl-1-octanol 4.87
    1-chlorooctane 2.62
    1-chlorotetradecane 1.7
    n-nonane 0.43
    undecane 0.51
    tert-butylcyclohexane 0.38
    cyclooctane 0.29
    cyclopentanol 6.67
    tetrahydropyran 22.92
    tert-amyl methyl ether 5.39
    2,5,8-trioxanonane 54.21
    1-hexene 0.83
    2-isopropoxyethanol 17.84
    2,2,2-trifluoroethanol 14.27
    methyl butyrate 17.34

    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