Formononetin

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  • Identifiers

    CAS number
    485-72-3

    Molecular formula
    C16H12O4

    SMILES
    COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Sweet 71.62%
    Phenolic 61.26%
    Vanilla 41.75%
    Coumarinic 37.45%
    Powdery 35.9%
    Medicinal 34.73%
    Aromatic 31.54%
    Fruity 31.48%
    Spicy 31.05%
    Balsamic 31.05%

     

    Flavor
    Bitter 95.03%
    Very strong 19.46%
    Lovage 19.29%
    Indole 19.04%
    Parsley 18.85%
    Cedarleaf 18.77%
    Curry 18.64%
    Tarragon 18.6%
    Nitrile 18.52%
    Aniseed 18.44%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.8

    pKa est.
    8.57 (weak base)

    Molecular weight
    268.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    509°C

    Melting point expt.

    • 256 - 258 °C

    Flash point

    • 198.18 ˚C est.

  • Synonyms

    • formononetin
    • 485-72-3
    • Biochanin B
    • Formononetol
    • 7-Hydroxy-4'-methoxyisoflavone
    • 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
    • Flavosil
    • Myconate
    • Neochanin
    • Mycotech
    • 4'-O-methyldaidzein
    • NSC-93360
    • DTXSID4022311
    • 295DQC67BJ
    • CHEBI:18088
    • 7-hydroxy-4'-methoxy-isoflavone
    • DTXCID502311
    • RefChem:5842
    • 207-623-9
    • 7-hydroxy-3-(4-methoxyphenyl)-4H-chromen-4-one
    • 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
    • MFCD00016948
    • Isoflavone, 7-hydroxy-4'-methoxy-
    • 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
    • 7-Hydroxy-3-(4-methoxyphenyl)chromone
    • 7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
    • NSC93360
    • Neochanin; Flavosil;NEOCHANIN;Formononetol
    • 7-hydroxy-3-(4-methoxyphenyl)-4H-benzopyran-4-one
    • Fermononetin
    • SMR000470932
    • SR-01000765510
    • EINECS 207-623-9
    • NSC 93360
    • formononetine
    • UNII-295DQC67BJ
    • Formoononetin;
    • Neochanin;
    • Biochanin B;
    • Formononetin (FOR)
    • Spectrum_000373
    • Formononetin (Standard)
    • SpecPlus_000223
    • Daidzein 4-methyl ether
    • Spectrum2_000560
    • Spectrum3_000660
    • Spectrum4_001429
    • Spectrum5_000258
    • FORMONONETIN [MI]
    • Formononetin (Formononetol)
    • NCIOpen2_005983
    • Oprea1_139748
    • Oprea1_815287
    • SCHEMBL62915
    • BSPBio_002299
    • KBioGR_001878
    • KBioSS_000853
    • SPECTRUM102007
    • MLS000697593
    • MLS006011897
    • BIDD:ER0119
    • DivK1c_006319
    • FORMONONETIN [USP-RS]
    • SPBio_000639
    • CHEMBL242341
    • orb1310347
    • SCHEMBL29361145
    • Formononetin, analytical standard
    • HY-N0183R
    • KBio1_001263
    • KBio2_000853
    • KBio2_003421
    • KBio2_005989
    • KBio3_001519
    • HMS1922N18
    • HMS2231I04
    • HMS3369C07
    • HMS3655N22
    • HMS5080N06
    • ALBB-030789
    • BB_NC-00997
    • Formononetin, >=99.0% (TLC)
    • HY-N0183
    • MSK40259
    • TNP00176
    • Tox21_301848
    • BBL010458
    • BDBM50021398
    • CCG-38727
    • EBC-00591
    • LMPK12050037
    • s2299
    • SBB016445
    • STK801612
    • AKOS000270811
    • AC-8001
    • DB15335
    • FF09317
    • SDCCGMLS-0066428.P001
    • 7-hydroxy-4'-methoxy-Isoflavone (8CI)
    • NCGC00017269-01
    • NCGC00017269-02
    • NCGC00017269-03
    • NCGC00017269-04
    • NCGC00017269-05
    • NCGC00017269-06
    • NCGC00017269-07
    • NCGC00095207-01
    • NCGC00095207-02
    • NCGC00095207-03
    • NCGC00178715-01
    • NCGC00255167-01
    • AS-11642
    • CAS-485-72-3
    • NCI60_042081
    • ST024713
    • F0868
    • K-080
    • NS00002004
    • SW219915-1
    • C00858
    • EN300-116214
    • AB00052676-07
    • 485F723
    • AC-542/21092001
    • AE-641/01968055
    • F235653
    • 485-72-3

  • Applications

    Formononetin (CAS 485-72-3) is used primarily as an intermediate and synthetic precursor for isoflavone derivatives in pharmaceutical and chemical research; it serves as an analytical reference standard for quantifying isoflavones in plant materials and foods by HPLC/LC-MS; it is studied in plant biochemistry to understand biosynthesis pathways of isoflavones and as a scaffold for developing related compounds; it is evaluated as a cosmetic/personal-care ingredient or natural-origin component in formulations; it is employed as a building block in organic synthesis to prepare new isoflavone derivatives for research and development.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.46
    methanol 0.39
    isopropanol 0.87
    water 0.0
    ethyl acetate 1.07
    n-propanol 0.98
    acetone 3.57
    n-butanol 0.91
    acetonitrile 1.24
    DMF 6.46
    toluene 1.07
    isobutanol 0.88
    1,4-dioxane 11.8
    methyl acetate 2.41
    THF 34.46
    2-butanone 5.12
    n-pentanol 1.08
    sec-butanol 1.27
    n-hexane 0.02
    ethylene glycol 0.55
    NMP 3.46
    cyclohexane 0.03
    DMSO 45.17
    n-butyl acetate 1.84
    n-octanol 0.48
    chloroform 1.33
    n-propyl acetate 2.01
    acetic acid 1.96
    dichloromethane 2.04
    cyclohexanone 6.0
    propylene glycol 1.05
    isopropyl acetate 1.52
    DMAc 17.55
    2-ethoxyethanol 6.71
    isopentanol 1.42
    n-heptane 0.05
    ethyl formate 0.86
    1,2-dichloroethane 2.95
    n-hexanol 0.91
    2-methoxyethanol 9.39
    isobutyl acetate 1.89
    tetrachloromethane 0.08
    n-pentyl acetate 1.36
    transcutol 48.38
    n-heptanol 0.71
    ethylbenzene 0.66
    MIBK 2.71
    2-propoxyethanol 8.09
    tert-butanol 2.45
    MTBE 1.98
    2-butoxyethanol 3.97
    propionic acid 1.28
    o-xylene 0.74
    formic acid 0.7
    diethyl ether 1.13
    m-xylene 0.56
    p-xylene 0.99
    chlorobenzene 0.85
    dimethyl carbonate 1.77
    n-octane 0.03
    formamide 2.08
    cyclopentanone 8.21
    2-pentanone 2.11
    anisole 3.37
    cyclopentyl methyl ether 3.26
    gamma-butyrolactone 6.97
    1-methoxy-2-propanol 7.84
    pyridine 7.99
    3-pentanone 2.21
    furfural 8.64
    n-dodecane 0.06
    diethylene glycol 8.31
    diisopropyl ether 0.49
    tert-amyl alcohol 2.2
    acetylacetone 4.86
    n-hexadecane 0.07
    acetophenone 3.78
    methyl propionate 1.59
    isopentyl acetate 3.13
    trichloroethylene 6.17
    n-nonanol 0.7
    cyclohexanol 1.46
    benzyl alcohol 2.78
    2-ethylhexanol 1.09
    isooctanol 0.93
    dipropyl ether 1.99
    1,2-dichlorobenzene 1.14
    ethyl lactate 1.94
    propylene carbonate 2.34
    n-methylformamide 1.59
    2-pentanol 0.81
    n-pentane 0.01
    1-propoxy-2-propanol 5.72
    1-methoxy-2-propyl acetate 5.95
    2-(2-methoxypropoxy) propanol 9.96
    mesitylene 0.4
    ε-caprolactone 4.62
    p-cymene 0.81
    epichlorohydrin 18.42
    1,1,1-trichloroethane 1.02
    2-aminoethanol 1.14
    morpholine-4-carbaldehyde 12.22
    sulfolane 14.35
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 5.9
    n-hexyl acetate 1.66
    isooctane 0.04
    2-(2-butoxyethoxy)ethanol 11.33
    sec-butyl acetate 1.96
    tert-butyl acetate 3.62
    decalin 0.08
    glycerin 4.09
    diglyme 28.12
    acrylic acid 1.6
    isopropyl myristate 1.5
    n-butyric acid 1.51
    acetyl acetate 1.3
    di(2-ethylhexyl) phthalate 2.05
    ethyl propionate 1.86
    nitromethane 6.23
    1,2-diethoxyethane 10.64
    benzonitrile 2.28
    trioctyl phosphate 1.02
    1-bromopropane 0.82
    gamma-valerolactone 16.31
    n-decanol 0.64
    triethyl phosphate 2.64
    4-methyl-2-pentanol 0.87
    propionitrile 1.6
    vinylene carbonate 2.37
    1,1,2-trichlorotrifluoroethane 10.32
    DMS 3.51
    cumene 0.58
    2-octanol 0.46
    2-hexanone 3.38
    octyl acetate 1.43
    limonene 0.94
    1,2-dimethoxyethane 18.56
    ethyl orthosilicate 2.57
    tributyl phosphate 1.63
    diacetone alcohol 6.75
    N,N-dimethylaniline 2.59
    acrylonitrile 2.87
    aniline 2.27
    1,3-propanediol 2.58
    bromobenzene 0.75
    dibromomethane 0.78
    1,1,2,2-tetrachloroethane 4.92
    2-methyl-cyclohexyl acetate 3.45
    tetrabutyl urea 2.85
    diisobutyl methanol 1.35
    2-phenylethanol 2.93
    styrene 0.76
    dioctyl adipate 3.12
    dimethyl sulfate 4.73
    ethyl butyrate 2.35
    methyl lactate 2.66
    butyl lactate 2.07
    diethyl carbonate 2.02
    propanediol butyl ether 2.93
    triethyl orthoformate 3.33
    p-tert-butyltoluene 0.79
    methyl 4-tert-butylbenzoate 4.48
    morpholine 12.66
    tert-butylamine 0.88
    n-dodecanol 0.58
    dimethoxymethane 7.85
    ethylene carbonate 1.72
    cyrene 6.5
    2-ethoxyethyl acetate 4.61
    2-ethylhexyl acetate 2.27
    1,2,4-trichlorobenzene 2.07
    4-methylpyridine 3.83
    dibutyl ether 2.08
    2,6-dimethyl-4-heptanol 1.35
    DEF 3.09
    dimethyl isosorbide 17.45
    tetrachloroethylene 2.17
    eugenol 5.36
    triacetin 4.67
    span 80 4.65
    1,4-butanediol 1.0
    1,1-dichloroethane 0.87
    2-methyl-1-pentanol 1.65
    methyl formate 1.43
    2-methyl-1-butanol 1.24
    n-decane 0.08
    butyronitrile 1.12
    3,7-dimethyl-1-octanol 1.09
    1-chlorooctane 0.39
    1-chlorotetradecane 0.28
    n-nonane 0.05
    undecane 0.07
    tert-butylcyclohexane 0.08
    cyclooctane 0.02
    cyclopentanol 1.48
    tetrahydropyran 5.39
    tert-amyl methyl ether 1.93
    2,5,8-trioxanonane 22.51
    1-hexene 0.18
    2-isopropoxyethanol 4.85
    2,2,2-trifluoroethanol 0.87
    methyl butyrate 2.27

    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