Psoralidin

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  • Identifiers

    CAS number
    18642-23-4

    Molecular formula
    C20H16O5

    SMILES
    CC(=CCC1=CC2=C(C=C1O)OC(=O)C3=C2OC4=C3C=CC(=C4)O)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Phenolic 46.77%
    Fruity 38.79%
    Spicy 32.48%
    Burnt 28.05%
    Odorless 26.59%
    Animal 25.94%
    Dry 24.52%
    Woody 23.51%
    Smoky 23.16%
    Medicinal 22.1%

     

    Flavor
    Bitter 94.74%
    Cedarleaf 19.87%
    Parsley 19.34%
    Lovage 19.21%
    Nitrile 18.79%
    Very strong 18.6%
    Odorless 18.37%
    Ripe apricot 18.24%
    Indole 18.11%
    Red fruit 18.0%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.7

    pKa est.
    8.89 (weak base)

    Molecular weight
    336.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    661°C

    Melting point expt.

    • 290 - 292 °C

    Flash point

    • 257.84 ˚C est.

  • Synonyms

    • Psoralidin
    • 18642-23-4
    • 3,9-Dihydroxy-2-prenylcoumestan
    • G16ZUQ069L
    • 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one
    • CHEBI:8616
    • DTXSID20171903
    • 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)-
    • 3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one
    • RefChem:46517
    • DTXCID2094394
    • 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-
    • 3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone
    • 683-176-7
    • 3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one
    • MFCD10566617
    • 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one
    • 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
    • 3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one
    • UNII-G16ZUQ069L
    • Psoralidin (5)
    • Psoralidin (Standard)
    • PSORALIDIN [MI]
    • orb1304238
    • SCHEMBL3239072
    • CHEMBL4064323
    • HY-N0232R
    • BDBM246524
    • HMS6019G08
    • HY-N0232
    • LMPK12090007
    • s5464
    • AKOS026674261
    • CCG-267867
    • CS-3757
    • EBC-221119
    • NCGC00388431-05
    • AC-34016
    • AS-18741
    • DA-66993
    • NS00018352
    • P2605
    • EN300-6730959
    • AK-693/40760140
    • Q7256115
    • 3,9-dihydroxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one
    • 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one
    • 3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTENYL)PHENYL)-6-HYDROXY-, .DELTA.-LACTONE
    • 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one
    • 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
    • 18642-23-4

  • Applications

    Psoralidin is a natural coumestan isolated from Psoralea corylifolia; in practice it is used mainly in phytochemical research and natural product libraries to support analytical work and bioactivity exploration. Its real-world applications include serving as a scaffold for the synthesis and modification of derivatives to study structure-activity relationships in pharmaceutical research, acting as an analytical reference standard for methods that quantify natural products, and being evaluated in in vitro assays for bioactivity and antioxidant potential to aid early-stage development. These applications are typically pursued within the constraints of applicable regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.29
    methanol 8.64
    isopropanol 8.83
    water 0.01
    ethyl acetate 12.7
    n-propanol 11.5
    acetone 47.35
    n-butanol 9.88
    acetonitrile 8.49
    DMF 172.97
    toluene 2.89
    isobutanol 9.11
    1,4-dioxane 35.97
    methyl acetate 26.12
    THF 129.32
    2-butanone 53.26
    n-pentanol 7.44
    sec-butanol 10.07
    n-hexane 0.04
    ethylene glycol 6.86
    NMP 84.69
    cyclohexane 0.08
    DMSO 243.79
    n-butyl acetate 12.45
    n-octanol 3.77
    chloroform 10.94
    n-propyl acetate 13.93
    acetic acid 27.14
    dichloromethane 10.16
    cyclohexanone 50.49
    propylene glycol 15.68
    isopropyl acetate 10.5
    DMAc 234.7
    2-ethoxyethanol 39.29
    isopentanol 10.1
    n-heptane 0.05
    ethyl formate 10.03
    1,2-dichloroethane 10.0
    n-hexanol 5.37
    2-methoxyethanol 88.87
    isobutyl acetate 10.49
    tetrachloromethane 0.53
    n-pentyl acetate 11.8
    transcutol 128.77
    n-heptanol 4.78
    ethylbenzene 1.48
    MIBK 14.32
    2-propoxyethanol 49.32
    tert-butanol 11.1
    MTBE 6.56
    2-butoxyethanol 26.25
    propionic acid 18.55
    o-xylene 1.86
    formic acid 9.65
    diethyl ether 4.03
    m-xylene 1.66
    p-xylene 2.81
    chlorobenzene 3.94
    dimethyl carbonate 20.67
    n-octane 0.05
    formamide 22.17
    cyclopentanone 87.54
    2-pentanone 23.44
    anisole 10.59
    cyclopentyl methyl ether 14.02
    gamma-butyrolactone 72.56
    1-methoxy-2-propanol 69.68
    pyridine 38.31
    3-pentanone 17.1
    furfural 49.25
    n-dodecane 0.12
    diethylene glycol 45.21
    diisopropyl ether 1.06
    tert-amyl alcohol 10.88
    acetylacetone 36.79
    n-hexadecane 0.14
    acetophenone 18.65
    methyl propionate 23.69
    isopentyl acetate 14.4
    trichloroethylene 32.47
    n-nonanol 4.75
    cyclohexanol 8.01
    benzyl alcohol 16.15
    2-ethylhexanol 4.06
    isooctanol 4.77
    dipropyl ether 3.99
    1,2-dichlorobenzene 3.81
    ethyl lactate 17.47
    propylene carbonate 25.75
    n-methylformamide 34.42
    2-pentanol 5.15
    n-pentane 0.04
    1-propoxy-2-propanol 32.44
    1-methoxy-2-propyl acetate 30.67
    2-(2-methoxypropoxy) propanol 38.92
    mesitylene 0.83
    ε-caprolactone 40.59
    p-cymene 1.65
    epichlorohydrin 87.8
    1,1,1-trichloroethane 5.25
    2-aminoethanol 14.94
    morpholine-4-carbaldehyde 106.89
    sulfolane 123.71
    2,2,4-trimethylpentane 0.09
    2-methyltetrahydrofuran 29.27
    n-hexyl acetate 12.5
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 46.77
    sec-butyl acetate 9.92
    tert-butyl acetate 13.18
    decalin 0.12
    glycerin 37.28
    diglyme 77.48
    acrylic acid 23.72
    isopropyl myristate 6.37
    n-butyric acid 18.98
    acetyl acetate 9.99
    di(2-ethylhexyl) phthalate 10.69
    ethyl propionate 12.74
    nitromethane 67.53
    1,2-diethoxyethane 22.12
    benzonitrile 11.7
    trioctyl phosphate 6.98
    1-bromopropane 2.76
    gamma-valerolactone 140.45
    n-decanol 3.83
    triethyl phosphate 8.23
    4-methyl-2-pentanol 4.0
    propionitrile 10.09
    vinylene carbonate 22.78
    1,1,2-trichlorotrifluoroethane 71.5
    DMS 21.39
    cumene 1.17
    2-octanol 2.97
    2-hexanone 19.76
    octyl acetate 8.65
    limonene 2.07
    1,2-dimethoxyethane 64.73
    ethyl orthosilicate 7.08
    tributyl phosphate 8.47
    diacetone alcohol 37.65
    N,N-dimethylaniline 7.18
    acrylonitrile 18.67
    aniline 12.03
    1,3-propanediol 26.71
    bromobenzene 3.0
    dibromomethane 3.74
    1,1,2,2-tetrachloroethane 25.2
    2-methyl-cyclohexyl acetate 12.33
    tetrabutyl urea 13.71
    diisobutyl methanol 2.89
    2-phenylethanol 15.31
    styrene 1.96
    dioctyl adipate 13.04
    dimethyl sulfate 40.94
    ethyl butyrate 9.61
    methyl lactate 34.5
    butyl lactate 18.45
    diethyl carbonate 7.69
    propanediol butyl ether 26.41
    triethyl orthoformate 9.78
    p-tert-butyltoluene 1.53
    methyl 4-tert-butylbenzoate 18.75
    morpholine 62.59
    tert-butylamine 2.92
    n-dodecanol 2.96
    dimethoxymethane 70.15
    ethylene carbonate 17.47
    cyrene 38.12
    2-ethoxyethyl acetate 26.66
    2-ethylhexyl acetate 10.03
    1,2,4-trichlorobenzene 7.92
    4-methylpyridine 26.19
    dibutyl ether 4.47
    2,6-dimethyl-4-heptanol 2.89
    DEF 35.26
    dimethyl isosorbide 52.44
    tetrachloroethylene 9.3
    eugenol 23.64
    triacetin 25.14
    span 80 24.87
    1,4-butanediol 8.42
    1,1-dichloroethane 5.9
    2-methyl-1-pentanol 8.34
    methyl formate 24.13
    2-methyl-1-butanol 10.35
    n-decane 0.14
    butyronitrile 7.85
    3,7-dimethyl-1-octanol 5.32
    1-chlorooctane 1.09
    1-chlorotetradecane 0.68
    n-nonane 0.09
    undecane 0.13
    tert-butylcyclohexane 0.1
    cyclooctane 0.03
    cyclopentanol 11.55
    tetrahydropyran 18.92
    tert-amyl methyl ether 6.45
    2,5,8-trioxanonane 59.83
    1-hexene 0.42
    2-isopropoxyethanol 25.95
    2,2,2-trifluoroethanol 9.31
    methyl butyrate 18.44

    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