Psi-Tectorigenin

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  • Identifiers

    CAS number
    13111-57-4

    Molecular formula
    C16H12O6

    SMILES
    COC1=C(C=C(C2=C1OC=C(C2=O)C3=CC=C(C=C3)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 68.68%
    Odorless 42.87%
    Burnt 38.57%
    Smoky 35.57%
    Spicy 33.85%
    Medicinal 33.56%
    Vanilla 28.86%
    Balsamic 24.85%
    Sweet 22.27%
    Animal 22.23%

     

    Flavor
    Bitter 93.81%
    Odorless 21.64%
    Sweet-like 20.42%
    Cedarleaf 20.21%
    Parsley 20.21%
    Lovage 20.02%
    Eugenol 20.0%
    Very strong 19.95%
    Indole 19.63%
    Bland 19.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    9.72 (weak base)

    Molecular weight
    300.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    827°C

    Flash point

    • 225.89 ˚C est.

  • Synonyms

    • psi-tectorigenin
    • Isotectorigenin
    • 13111-57-4
    • Pseudotectorigenin
    • 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxychromen-4-one
    • 8HXB4THX7F
    • 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-1-benzopyran-4-one
    • 5,7,4'-Trihydroxy-8-methoxyisoflavone
    • 4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-
    • DTXSID00156899
    • RefChem:150020
    • DTXCID0079390
    • 5,7-Dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one
    • UNII-8HXB4THX7F
    • BRN 0305254
    • psi -Tectorigenin
    • .PSI.-TECTORIGENIN
    • SCHEMBL571713
    • CHEMBL242741
    • SCHEMBL29783038
    • CHEBI:206201
    • UYLQOGTYNFVQQX-UHFFFAOYSA-N
    • BDBM50025622
    • LMPK12050429
    • MFCD00213921
    • SMP1_000231
    • Isoflavone, 4',5,7-trihydroxy-8-methoxy-
    • Q3409943
    • 13111-57-4

  • Applications

    Psi-Tectorigenin (CAS 13111-57-4) can be regarded as an intermediate for the synthesis of isoflavone derivatives and related compounds used in pharmaceutical research and specialty chemicals; it is also evaluated as a potential bioactive ingredient in cosmetics and personal care formulations derived from natural sources; in natural products chemistry and synthetic method development, it often serves as a reference material and test sample for analytical and synthetic procedures; and in laboratory settings, Psi-Tectorigenin may be used as a reference standard for analytical methods targeting isoflavones.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.41
    methanol 0.46
    isopropanol 0.63
    water 0.0
    ethyl acetate 1.05
    n-propanol 1.0
    acetone 1.01
    n-butanol 1.13
    acetonitrile 0.39
    DMF 11.88
    toluene 0.09
    isobutanol 0.81
    1,4-dioxane 2.25
    methyl acetate 1.28
    THF 21.61
    2-butanone 3.08
    n-pentanol 0.91
    sec-butanol 1.31
    n-hexane 0.01
    ethylene glycol 0.91
    NMP 19.07
    cyclohexane 0.01
    DMSO 100.68
    n-butyl acetate 1.44
    n-octanol 0.69
    chloroform 0.04
    n-propyl acetate 1.26
    acetic acid 1.44
    dichloromethane 0.09
    cyclohexanone 4.84
    propylene glycol 1.35
    isopropyl acetate 0.99
    DMAc 22.61
    2-ethoxyethanol 6.54
    isopentanol 1.37
    n-heptane 0.02
    ethyl formate 0.63
    1,2-dichloroethane 0.26
    n-hexanol 0.87
    2-methoxyethanol 16.36
    isobutyl acetate 0.64
    tetrachloromethane 0.01
    n-pentyl acetate 1.18
    transcutol 22.46
    n-heptanol 0.86
    ethylbenzene 0.1
    MIBK 1.56
    2-propoxyethanol 9.29
    tert-butanol 1.5
    MTBE 0.7
    2-butoxyethanol 4.51
    propionic acid 1.24
    o-xylene 0.14
    formic acid 1.01
    diethyl ether 0.45
    m-xylene 0.11
    p-xylene 0.14
    chlorobenzene 0.08
    dimethyl carbonate 1.34
    n-octane 0.01
    formamide 2.77
    cyclopentanone 10.05
    2-pentanone 2.05
    anisole 0.7
    cyclopentyl methyl ether 2.5
    gamma-butyrolactone 9.94
    1-methoxy-2-propanol 12.59
    pyridine 1.86
    3-pentanone 1.39
    furfural 7.15
    n-dodecane 0.02
    diethylene glycol 9.8
    diisopropyl ether 0.14
    tert-amyl alcohol 1.88
    acetylacetone 3.16
    n-hexadecane 0.02
    acetophenone 1.42
    methyl propionate 2.09
    isopentyl acetate 1.63
    trichloroethylene 0.51
    n-nonanol 0.84
    cyclohexanol 1.34
    benzyl alcohol 1.11
    2-ethylhexanol 0.84
    isooctanol 0.84
    dipropyl ether 0.89
    1,2-dichlorobenzene 0.14
    ethyl lactate 1.9
    propylene carbonate 2.23
    n-methylformamide 2.83
    2-pentanol 0.82
    n-pentane 0.01
    1-propoxy-2-propanol 6.53
    1-methoxy-2-propyl acetate 4.45
    2-(2-methoxypropoxy) propanol 6.85
    mesitylene 0.08
    ε-caprolactone 4.64
    p-cymene 0.24
    epichlorohydrin 11.97
    1,1,1-trichloroethane 0.09
    2-aminoethanol 1.66
    morpholine-4-carbaldehyde 14.81
    sulfolane 34.83
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 4.62
    n-hexyl acetate 1.66
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.41
    sec-butyl acetate 0.91
    tert-butyl acetate 1.88
    decalin 0.02
    glycerin 6.99
    diglyme 16.3
    acrylic acid 1.51
    isopropyl myristate 0.76
    n-butyric acid 1.6
    acetyl acetate 0.57
    di(2-ethylhexyl) phthalate 1.16
    ethyl propionate 1.39
    nitromethane 5.01
    1,2-diethoxyethane 2.89
    benzonitrile 0.67
    trioctyl phosphate 0.91
    1-bromopropane 0.16
    gamma-valerolactone 18.35
    n-decanol 0.63
    triethyl phosphate 1.34
    4-methyl-2-pentanol 0.65
    propionitrile 0.79
    vinylene carbonate 1.43
    1,1,2-trichlorotrifluoroethane 10.86
    DMS 1.82
    cumene 0.11
    2-octanol 0.56
    2-hexanone 1.91
    octyl acetate 1.06
    limonene 0.36
    1,2-dimethoxyethane 10.98
    ethyl orthosilicate 1.19
    tributyl phosphate 1.07
    diacetone alcohol 7.28
    N,N-dimethylaniline 0.75
    acrylonitrile 1.48
    aniline 0.63
    1,3-propanediol 3.8
    bromobenzene 0.06
    dibromomethane 0.05
    1,1,2,2-tetrachloroethane 0.61
    2-methyl-cyclohexyl acetate 1.51
    tetrabutyl urea 2.08
    diisobutyl methanol 0.63
    2-phenylethanol 1.5
    styrene 0.08
    dioctyl adipate 1.59
    dimethyl sulfate 5.37
    ethyl butyrate 1.46
    methyl lactate 3.93
    butyl lactate 2.29
    diethyl carbonate 0.97
    propanediol butyl ether 4.11
    triethyl orthoformate 1.7
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 2.82
    morpholine 6.48
    tert-butylamine 0.36
    n-dodecanol 0.45
    dimethoxymethane 7.64
    ethylene carbonate 1.07
    cyrene 7.02
    2-ethoxyethyl acetate 2.65
    2-ethylhexyl acetate 1.14
    1,2,4-trichlorobenzene 0.31
    4-methylpyridine 1.27
    dibutyl ether 0.83
    2,6-dimethyl-4-heptanol 0.63
    DEF 4.23
    dimethyl isosorbide 11.66
    tetrachloroethylene 0.27
    eugenol 3.34
    triacetin 2.69
    span 80 3.72
    1,4-butanediol 0.86
    1,1-dichloroethane 0.08
    2-methyl-1-pentanol 1.25
    methyl formate 1.57
    2-methyl-1-butanol 1.4
    n-decane 0.03
    butyronitrile 0.67
    3,7-dimethyl-1-octanol 0.82
    1-chlorooctane 0.2
    1-chlorotetradecane 0.09
    n-nonane 0.02
    undecane 0.02
    tert-butylcyclohexane 0.02
    cyclooctane 0.01
    cyclopentanol 1.96
    tetrahydropyran 1.49
    tert-amyl methyl ether 1.15
    2,5,8-trioxanonane 11.66
    1-hexene 0.07
    2-isopropoxyethanol 3.97
    2,2,2-trifluoroethanol 0.66
    methyl butyrate 2.06

    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