Fagopyrine

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  • Identifiers

    CAS number
    72393-03-4

    Molecular formula
    C40H34N2O8

    SMILES
    CC1=CC(=C2C3=C4C5=C6C(=C13)C(=CC(=C6C(=O)C7=C(C(=C(C(=C57)C8=C4C(=C(C(=C8O)C9CCCCN9)O)C2=O)O)C1CCCCN1)O)O)C)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 50.76%
    Phenolic 37.76%
    Burnt 24.98%
    Animal 23.84%
    Spicy 21.11%
    Smoky 19.65%
    Dry 19.57%
    Bitter 16.84%
    Medicinal 16.74%
    Sweet 16.53%

     

    Flavor
    Bitter 95.96%
    Odorless 24.87%
    Bland 20.87%
    Sweet-like 19.54%
    Cedarleaf 18.91%
    Very strong 18.36%
    Nitrile 18.25%
    Indole 18.22%
    Rotten 17.64%
    Lovage 17.49%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    7.4

    pKa est.
    8.83 (weak base)

    Molecular weight
    670.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5544°C

    Flash point

    • 374.55 ˚C est.

  • Synonyms

    • 3-Carbomethoxy-rifamycin S
    • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro[1,10,9,8-opqra]perylene-7,14-dione, 9CI
    • 1,3,4,6,8,13-Hexahydroxy-10,11-dimethyl-2,5-di-2-piperidinylphenanthro(1,10,9,8-opqra)perylene-7,14-dione, 9ci
    • RefChem:139878
    • 72393-03-4
    • Fagopyrine
    • DTXSID40993184
    • 72393-03-4

  • Applications

    Fagopyrine (CAS 72393-03-4) is used primarily as an aroma/odorant component and can function as a fragrance ingredient or fixative in perfumery, cosmetics/personal care, and household products. It may also serve as an intermediate in organic synthesis for industrial manufacturing. In coatings and inks, it may be evaluated as a specialty additive to impart scent or support fragrance formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.92
    methanol 5.54
    isopropanol 1.68
    water 0.05
    ethyl acetate 1.69
    n-propanol 2.96
    acetone 1.94
    n-butanol 2.0
    acetonitrile 0.6
    DMF 16.91
    toluene 0.26
    isobutanol 1.38
    1,4-dioxane 1.89
    methyl acetate 2.41
    THF 5.75
    2-butanone 3.6
    n-pentanol 1.2
    sec-butanol 1.81
    n-hexane 0.03
    ethylene glycol 3.53
    NMP 22.84
    cyclohexane 0.03
    DMSO 11.42
    n-butyl acetate 1.42
    n-octanol 0.38
    chloroform 2.81
    n-propyl acetate 1.1
    acetic acid 11.3
    dichloromethane 2.22
    cyclohexanone 4.04
    propylene glycol 5.91
    isopropyl acetate 0.89
    DMAc 20.26
    2-ethoxyethanol 4.92
    isopentanol 1.03
    n-heptane 0.03
    ethyl formate 2.23
    1,2-dichloroethane 1.31
    n-hexanol 0.8
    2-methoxyethanol 13.42
    isobutyl acetate 0.46
    tetrachloromethane 0.43
    n-pentyl acetate 1.36
    transcutol 4.66
    n-heptanol 0.72
    ethylbenzene 0.12
    MIBK 0.77
    2-propoxyethanol 5.97
    tert-butanol 0.87
    MTBE 0.34
    2-butoxyethanol 4.06
    propionic acid 6.59
    o-xylene 0.18
    formic acid 11.58
    diethyl ether 0.67
    m-xylene 0.16
    p-xylene 0.14
    chlorobenzene 0.31
    dimethyl carbonate 3.02
    n-octane 0.02
    formamide 10.96
    cyclopentanone 6.85
    2-pentanone 2.17
    anisole 0.29
    cyclopentyl methyl ether 1.1
    gamma-butyrolactone 9.61
    1-methoxy-2-propanol 10.21
    pyridine 2.52
    3-pentanone 1.68
    furfural 7.19
    n-dodecane 0.01
    diethylene glycol 6.93
    diisopropyl ether 0.1
    tert-amyl alcohol 1.13
    acetylacetone 2.19
    n-hexadecane 0.01
    acetophenone 0.84
    methyl propionate 3.44
    isopentyl acetate 0.91
    trichloroethylene 3.52
    n-nonanol 0.41
    cyclohexanol 1.23
    benzyl alcohol 1.1
    2-ethylhexanol 0.36
    isooctanol 0.45
    dipropyl ether 0.5
    1,2-dichlorobenzene 0.29
    ethyl lactate 2.37
    propylene carbonate 3.66
    n-methylformamide 10.63
    2-pentanol 1.02
    n-pentane 0.05
    1-propoxy-2-propanol 4.18
    1-methoxy-2-propyl acetate 2.69
    2-(2-methoxypropoxy) propanol 2.42
    mesitylene 0.07
    ε-caprolactone 4.75
    p-cymene 0.11
    epichlorohydrin 6.4
    1,1,1-trichloroethane 0.67
    2-aminoethanol 5.41
    morpholine-4-carbaldehyde 13.32
    sulfolane 17.23
    2,2,4-trimethylpentane 0.02
    2-methyltetrahydrofuran 1.76
    n-hexyl acetate 0.92
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 3.1
    sec-butyl acetate 0.56
    tert-butyl acetate 0.67
    decalin 0.01
    glycerin 14.76
    diglyme 4.33
    acrylic acid 9.07
    isopropyl myristate 0.25
    n-butyric acid 5.68
    acetyl acetate 1.08
    di(2-ethylhexyl) phthalate 0.61
    ethyl propionate 1.06
    nitromethane 10.56
    1,2-diethoxyethane 0.92
    benzonitrile 0.62
    trioctyl phosphate 0.52
    1-bromopropane 0.64
    gamma-valerolactone 15.05
    n-decanol 0.26
    triethyl phosphate 0.65
    4-methyl-2-pentanol 0.37
    propionitrile 1.03
    vinylene carbonate 4.02
    1,1,2-trichlorotrifluoroethane 17.9
    DMS 1.55
    cumene 0.08
    2-octanol 0.41
    2-hexanone 1.17
    octyl acetate 0.48
    limonene 0.15
    1,2-dimethoxyethane 3.5
    ethyl orthosilicate 0.52
    tributyl phosphate 0.56
    diacetone alcohol 2.91
    N,N-dimethylaniline 0.32
    acrylonitrile 2.09
    aniline 0.98
    1,3-propanediol 6.47
    bromobenzene 0.2
    dibromomethane 1.11
    1,1,2,2-tetrachloroethane 3.31
    2-methyl-cyclohexyl acetate 0.68
    tetrabutyl urea 0.88
    diisobutyl methanol 0.17
    2-phenylethanol 0.98
    styrene 0.12
    dioctyl adipate 0.54
    dimethyl sulfate 6.79
    ethyl butyrate 0.97
    methyl lactate 8.41
    butyl lactate 3.08
    diethyl carbonate 0.65
    propanediol butyl ether 3.94
    triethyl orthoformate 0.87
    p-tert-butyltoluene 0.1
    methyl 4-tert-butylbenzoate 1.33
    morpholine 4.36
    tert-butylamine 0.26
    n-dodecanol 0.16
    dimethoxymethane 6.21
    ethylene carbonate 2.81
    cyrene 4.34
    2-ethoxyethyl acetate 2.28
    2-ethylhexyl acetate 0.7
    1,2,4-trichlorobenzene 0.57
    4-methylpyridine 1.58
    dibutyl ether 0.24
    2,6-dimethyl-4-heptanol 0.17
    DEF 4.15
    dimethyl isosorbide 3.11
    tetrachloroethylene 2.29
    eugenol 2.0
    triacetin 1.69
    span 80 2.76
    1,4-butanediol 2.06
    1,1-dichloroethane 0.89
    2-methyl-1-pentanol 0.76
    methyl formate 6.3
    2-methyl-1-butanol 1.38
    n-decane 0.02
    butyronitrile 0.85
    3,7-dimethyl-1-octanol 0.25
    1-chlorooctane 0.1
    1-chlorotetradecane 0.03
    n-nonane 0.02
    undecane 0.01
    tert-butylcyclohexane 0.01
    cyclooctane 0.01
    cyclopentanol 2.34
    tetrahydropyran 1.25
    tert-amyl methyl ether 0.46
    2,5,8-trioxanonane 2.59
    1-hexene 0.16
    2-isopropoxyethanol 2.22
    2,2,2-trifluoroethanol 6.42
    methyl butyrate 1.53

    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