Fusarochromanone

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  • Identifiers

    CAS number
    104653-89-6

    Molecular formula
    C15H20N2O4

    SMILES
    CC1(CC(=O)C2=C(O1)C=CC(=C2N)C(=O)CC(CO)N)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 60.51%
    Sweet 31.9%
    Savory 23.48%
    Cooling 23.17%
    Milky 21.45%
    Grape 20.95%
    Bitter 19.4%
    Musk 18.59%
    Dry 17.2%
    Citrus 17.0%

     

    Flavor
    Bitter 74.06%
    Odorless 38.76%
    Bland 27.98%
    Mild 22.98%
    Sweet-like 21.4%
    Cedarleaf 19.33%
    Orange flower 19.2%
    Parsley 18.8%
    Heather 18.69%
    Nitrile 18.59%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.1

    pKa est.
    8.7 (weak base)

    Molecular weight
    292.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1152°C

    Melting point expt.

    • 132 - 134 °C

    Flash point

    • 244.47 ˚C est.

  • Synonyms

    • Fusarochromanone
    • Fusarochromenone
    • 104653-89-6
    • TDP-1
    • FM54X8S89O
    • 5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3H-chromen-4-one
    • 4H-1-Benzopyran-4-one, 5-amino-6-(3-amino-4-hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-
    • 5-Amino-6-(3-amino-4-hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one
    • DTXSID20909102
    • 5-Amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one
    • 5-amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
    • RefChem:141947
    • DTXCID201338171
    • UNII-FM54X8S89O
    • NSC627608
    • Compound NP-008475
    • TDP 1
    • SCHEMBL4475170
    • SCHEMBL29370187
    • CHEBI:174090
    • FUSAROCHROMANONE, (+/-)-
    • AKOS040739323
    • Q27278066
    • 5-amino-6-(3-amino-4-hydroxy-butanoyl)-2,2-dimethyl-chroman-4-one
    • 5-Amino-6-(3-amino-4-hydroxybutanoyl)-2,2-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one
    • 5-Amino-6-(3-amino-4-hydroxy-1-oxobutyl)-2,3-dihydro-2,2-dimethyl-4H-1-benzopyran-4-one, 9CI
    • 104653-89-6

  • Applications

    Fusarochromanone (CAS 104653-89-6) is a natural product produced by Fusarium species and is commonly considered a synthetic building block for chromanone-based compounds. In practice, its applications are mainly in synthetic chemistry and pharmaceutical research, where it serves as a scaffold or intermediate in the preparation of chromanone derivatives for medicinal chemistry and structure-activity relationship (SAR) studies. It is also investigated as a biochemical probe in academic research and may be used as an analytical reference standard for natural product analysis (LC-MS/HPLC). Additionally, fusarochromanone may be treated as a building block for library generation to explore structure-property relationships and support drug discovery efforts involving chromanone frameworks.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5.54
    methanol 43.5
    isopropanol 2.75
    water 18.59
    ethyl acetate 3.77
    n-propanol 4.59
    acetone 10.04
    n-butanol 3.32
    acetonitrile 10.45
    DMF 104.52
    toluene 0.41
    isobutanol 3.07
    1,4-dioxane 6.63
    methyl acetate 5.39
    THF 21.16
    2-butanone 5.31
    n-pentanol 3.25
    sec-butanol 1.99
    n-hexane 0.05
    ethylene glycol 36.09
    NMP 133.94
    cyclohexane 0.06
    DMSO 200.74
    n-butyl acetate 3.82
    n-octanol 1.97
    chloroform 3.2
    n-propyl acetate 4.38
    acetic acid 112.3
    dichloromethane 4.79
    cyclohexanone 12.95
    propylene glycol 37.73
    isopropyl acetate 2.26
    DMAc 113.04
    2-ethoxyethanol 33.27
    isopentanol 3.16
    n-heptane 0.07
    ethyl formate 11.51
    1,2-dichloroethane 2.9
    n-hexanol 2.55
    2-methoxyethanol 86.24
    isobutyl acetate 3.34
    tetrachloromethane 0.56
    n-pentyl acetate 3.2
    transcutol 63.5
    n-heptanol 2.37
    ethylbenzene 0.37
    MIBK 3.63
    2-propoxyethanol 35.06
    tert-butanol 3.22
    MTBE 0.54
    2-butoxyethanol 16.32
    propionic acid 20.33
    o-xylene 0.55
    formic acid 239.89
    diethyl ether 0.7
    m-xylene 0.65
    p-xylene 0.66
    chlorobenzene 1.14
    dimethyl carbonate 12.11
    n-octane 0.05
    formamide 151.13
    cyclopentanone 30.42
    2-pentanone 4.45
    anisole 2.07
    cyclopentyl methyl ether 3.59
    gamma-butyrolactone 60.91
    1-methoxy-2-propanol 46.7
    pyridine 5.16
    3-pentanone 3.26
    furfural 59.23
    n-dodecane 0.05
    diethylene glycol 69.9
    diisopropyl ether 0.26
    tert-amyl alcohol 1.98
    acetylacetone 13.61
    n-hexadecane 0.05
    acetophenone 6.53
    methyl propionate 8.39
    isopentyl acetate 3.62
    trichloroethylene 8.15
    n-nonanol 2.0
    cyclohexanol 2.51
    benzyl alcohol 6.4
    2-ethylhexanol 1.54
    isooctanol 2.07
    dipropyl ether 1.39
    1,2-dichlorobenzene 2.01
    ethyl lactate 13.89
    propylene carbonate 27.36
    n-methylformamide 74.59
    2-pentanol 1.3
    n-pentane 0.04
    1-propoxy-2-propanol 16.64
    1-methoxy-2-propyl acetate 11.92
    2-(2-methoxypropoxy) propanol 19.68
    mesitylene 0.46
    ε-caprolactone 17.73
    p-cymene 0.68
    epichlorohydrin 30.66
    1,1,1-trichloroethane 1.67
    2-aminoethanol 34.36
    morpholine-4-carbaldehyde 90.1
    sulfolane 110.72
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 4.21
    n-hexyl acetate 4.04
    isooctane 0.03
    2-(2-butoxyethoxy)ethanol 24.2
    sec-butyl acetate 1.98
    tert-butyl acetate 3.09
    decalin 0.07
    glycerin 110.56
    diglyme 40.67
    acrylic acid 37.67
    isopropyl myristate 1.36
    n-butyric acid 17.95
    acetyl acetate 5.76
    di(2-ethylhexyl) phthalate 5.18
    ethyl propionate 3.8
    nitromethane 159.35
    1,2-diethoxyethane 4.25
    benzonitrile 5.57
    trioctyl phosphate 3.36
    1-bromopropane 0.69
    gamma-valerolactone 76.15
    n-decanol 1.43
    triethyl phosphate 4.29
    4-methyl-2-pentanol 1.25
    propionitrile 4.49
    vinylene carbonate 27.36
    1,1,2-trichlorotrifluoroethane 77.59
    DMS 7.83
    cumene 0.44
    2-octanol 1.15
    2-hexanone 3.92
    octyl acetate 2.35
    limonene 0.73
    1,2-dimethoxyethane 26.1
    ethyl orthosilicate 3.24
    tributyl phosphate 3.84
    diacetone alcohol 15.37
    N,N-dimethylaniline 2.27
    acrylonitrile 11.91
    aniline 2.07
    1,3-propanediol 31.2
    bromobenzene 0.76
    dibromomethane 1.84
    1,1,2,2-tetrachloroethane 5.82
    2-methyl-cyclohexyl acetate 4.72
    tetrabutyl urea 6.6
    diisobutyl methanol 1.04
    2-phenylethanol 5.74
    styrene 0.38
    dioctyl adipate 4.12
    dimethyl sulfate 39.48
    ethyl butyrate 3.91
    methyl lactate 33.94
    butyl lactate 9.8
    diethyl carbonate 3.66
    propanediol butyl ether 22.71
    triethyl orthoformate 3.78
    p-tert-butyltoluene 0.59
    methyl 4-tert-butylbenzoate 10.33
    morpholine 12.4
    tert-butylamine 0.7
    n-dodecanol 0.97
    dimethoxymethane 30.24
    ethylene carbonate 18.53
    cyrene 43.28
    2-ethoxyethyl acetate 7.58
    2-ethylhexyl acetate 2.5
    1,2,4-trichlorobenzene 3.14
    4-methylpyridine 4.11
    dibutyl ether 0.96
    2,6-dimethyl-4-heptanol 1.04
    DEF 11.09
    dimethyl isosorbide 35.5
    tetrachloroethylene 3.85
    eugenol 15.15
    triacetin 12.18
    span 80 15.18
    1,4-butanediol 18.0
    1,1-dichloroethane 1.35
    2-methyl-1-pentanol 2.63
    methyl formate 70.1
    2-methyl-1-butanol 2.74
    n-decane 0.08
    butyronitrile 3.63
    3,7-dimethyl-1-octanol 1.73
    1-chlorooctane 0.39
    1-chlorotetradecane 0.18
    n-nonane 0.07
    undecane 0.06
    tert-butylcyclohexane 0.06
    cyclooctane 0.04
    cyclopentanol 4.86
    tetrahydropyran 1.99
    tert-amyl methyl ether 0.74
    2,5,8-trioxanonane 33.12
    1-hexene 0.22
    2-isopropoxyethanol 15.69
    2,2,2-trifluoroethanol 62.19
    methyl butyrate 6.28

    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