Methylhesperidin

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  • Identifiers

    CAS number
    11013-97-1

    Molecular formula
    C29H36O15

    SMILES
    C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)OC)O)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 66.75%
    Vanilla 41.99%
    Sweet 38.77%
    Milky 25.13%
    Creamy 23.24%
    Spicy 21.03%
    Phenolic 20.64%
    Smoky 18.92%
    Savory 18.83%
    Caramellic 18.49%

     

    Flavor
    Bitter 73.23%
    Bland 33.75%
    Odorless 27.89%
    Sweet-like 27.77%
    Cedarleaf 21.0%
    Parsley 20.24%
    Fatty 19.69%
    Eugenol 19.63%
    Lovage 19.4%
    Cauliflower 19.28%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    6.98 (neutral)

    Molecular weight
    624.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    4919°C

    Flash point

    • 232.19 ˚C est.

  • Synonyms

    • Methyl hesperidin
    • 11013-97-1
    • Methylhesperidin
    • DTXSID7020841
    • K324U7386B
    • DTXCID90841
    • CHEBI:81056
    • RefChem:925796
    • GlyTouCan:G37132LI
    • G37132LI
    • (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    • Methyl Hesperidine
    • (S)-2-(3,4-Dimethoxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one
    • MFCD01741310
    • (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • Methylated Hesperidin (mixture of isomers)
    • CAS-11013-97-1
    • CCRIS 4278
    • UNII-K324U7386B
    • (S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-on
    • CHEMBL3184988
    • SCHEMBL30166502
    • GUMSHIGGVOJLBP-SLRPQMTOSA-N
    • METHYL HESPERIDIN [WHO-DD]
    • BB_NC-01912
    • Tox21_202328
    • Tox21_302739
    • MSK010014
    • AKOS015960520
    • NCGC00249210-01
    • NCGC00256545-01
    • NCGC00259877-01
    • AC-11572
    • C17393
    • Q27155011
    • (2S)-2-(3,4-dimethoxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chroman-4-one
    • (2S)-2-[3,4-bis(methyloxy)phenyl]-5-hydroxy-4-oxo-3,4-dihydro-2H-chromen-7-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • 4H-1-Benzopyran-4-one, 7-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-
    • 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3,4-DIMETHOXYPHENYL)-, (2S)-
    • 4H-1-BENZOPYRAN-4-ONE, 7-((6-O-(6DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, MONOMETHYL ETHER, (2S)-
    • 4H-1-Benzopyran-4-one, 7-[[6-O-(6-deoxy-|A-L-mannopyranosyl)-|A-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, monomethyl ether, (2S)-
    • 11013-97-1

  • Applications

    Methylhesperidin is a methylated derivative of hesperidin, typically used as an intermediate in the synthesis of flavonoids and related compounds for pharmaceutical development; in cosmetics and personal care, it is studied as a potential antioxidant ingredient and may be used as a building block in formulations; in research and development, it serves as a starting point for synthesizing flavonoid derivatives; its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.24
    methanol 2.85
    isopropanol 0.08
    water 0.01
    ethyl acetate 0.16
    n-propanol 0.57
    acetone 0.23
    n-butanol 0.6
    acetonitrile 0.09
    DMF 8.76
    toluene 0.04
    isobutanol 0.19
    1,4-dioxane 1.56
    methyl acetate 0.27
    THF 1.77
    2-butanone 0.47
    n-pentanol 0.16
    sec-butanol 0.21
    n-hexane 0.0
    ethylene glycol 1.43
    NMP 9.1
    cyclohexane 0.0
    DMSO 10.87
    n-butyl acetate 0.06
    n-octanol 0.2
    chloroform 0.16
    n-propyl acetate 0.07
    acetic acid 1.44
    dichloromethane 0.2
    cyclohexanone 0.93
    propylene glycol 2.18
    isopropyl acetate 0.07
    DMAc 7.54
    2-ethoxyethanol 2.92
    isopentanol 0.2
    n-heptane 0.0
    ethyl formate 0.51
    1,2-dichloroethane 0.13
    n-hexanol 0.07
    2-methoxyethanol 10.5
    isobutyl acetate 0.03
    tetrachloromethane 0.02
    n-pentyl acetate 0.18
    transcutol 5.29
    n-heptanol 0.19
    ethylbenzene 0.01
    MIBK 0.11
    2-propoxyethanol 1.66
    tert-butanol 0.06
    MTBE 0.05
    2-butoxyethanol 1.72
    propionic acid 0.7
    o-xylene 0.03
    formic acid 5.44
    diethyl ether 0.1
    m-xylene 0.02
    p-xylene 0.01
    chlorobenzene 0.03
    dimethyl carbonate 0.47
    n-octane 0.0
    formamide 3.76
    cyclopentanone 1.53
    2-pentanone 0.32
    anisole 0.09
    cyclopentyl methyl ether 0.25
    gamma-butyrolactone 2.01
    1-methoxy-2-propanol 3.79
    pyridine 0.6
    3-pentanone 0.23
    furfural 3.36
    n-dodecane 0.0
    diethylene glycol 2.94
    diisopropyl ether 0.01
    tert-amyl alcohol 0.12
    acetylacetone 0.51
    n-hexadecane 0.0
    acetophenone 0.15
    methyl propionate 0.42
    isopentyl acetate 0.05
    trichloroethylene 0.33
    n-nonanol 0.21
    cyclohexanol 0.21
    benzyl alcohol 0.23
    2-ethylhexanol 0.04
    isooctanol 0.11
    dipropyl ether 0.08
    1,2-dichlorobenzene 0.04
    ethyl lactate 0.34
    propylene carbonate 0.47
    n-methylformamide 4.25
    2-pentanol 0.11
    n-pentane 0.0
    1-propoxy-2-propanol 0.75
    1-methoxy-2-propyl acetate 0.33
    2-(2-methoxypropoxy) propanol 1.41
    mesitylene 0.01
    ε-caprolactone 1.08
    p-cymene 0.01
    epichlorohydrin 2.11
    1,1,1-trichloroethane 0.03
    2-aminoethanol 2.16
    morpholine-4-carbaldehyde 11.11
    sulfolane 6.66
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.37
    n-hexyl acetate 0.24
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 2.42
    sec-butyl acetate 0.04
    tert-butyl acetate 0.08
    decalin 0.0
    glycerin 9.13
    diglyme 4.39
    acrylic acid 1.32
    isopropyl myristate 0.06
    n-butyric acid 0.78
    acetyl acetate 0.12
    di(2-ethylhexyl) phthalate 0.16
    ethyl propionate 0.1
    nitromethane 3.08
    1,2-diethoxyethane 0.36
    benzonitrile 0.09
    trioctyl phosphate 0.12
    1-bromopropane 0.04
    gamma-valerolactone 9.23
    n-decanol 0.11
    triethyl phosphate 0.08
    4-methyl-2-pentanol 0.04
    propionitrile 0.14
    vinylene carbonate 0.69
    1,1,2-trichlorotrifluoroethane 5.84
    DMS 0.19
    cumene 0.01
    2-octanol 0.09
    2-hexanone 0.11
    octyl acetate 0.13
    limonene 0.02
    1,2-dimethoxyethane 2.52
    ethyl orthosilicate 0.08
    tributyl phosphate 0.09
    diacetone alcohol 0.53
    N,N-dimethylaniline 0.07
    acrylonitrile 0.34
    aniline 0.16
    1,3-propanediol 2.87
    bromobenzene 0.02
    dibromomethane 0.07
    1,1,2,2-tetrachloroethane 0.29
    2-methyl-cyclohexyl acetate 0.06
    tetrabutyl urea 0.22
    diisobutyl methanol 0.02
    2-phenylethanol 0.1
    styrene 0.01
    dioctyl adipate 0.18
    dimethyl sulfate 1.54
    ethyl butyrate 0.09
    methyl lactate 1.85
    butyl lactate 0.49
    diethyl carbonate 0.05
    propanediol butyl ether 2.38
    triethyl orthoformate 0.13
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.43
    morpholine 2.62
    tert-butylamine 0.01
    n-dodecanol 0.06
    dimethoxymethane 2.99
    ethylene carbonate 0.42
    cyrene 2.19
    2-ethoxyethyl acetate 0.6
    2-ethylhexyl acetate 0.04
    1,2,4-trichlorobenzene 0.06
    4-methylpyridine 0.3
    dibutyl ether 0.09
    2,6-dimethyl-4-heptanol 0.02
    DEF 1.07
    dimethyl isosorbide 1.47
    tetrachloroethylene 0.2
    eugenol 0.61
    triacetin 0.56
    span 80 1.24
    1,4-butanediol 0.62
    1,1-dichloroethane 0.04
    2-methyl-1-pentanol 0.1
    methyl formate 2.95
    2-methyl-1-butanol 0.29
    n-decane 0.01
    butyronitrile 0.13
    3,7-dimethyl-1-octanol 0.08
    1-chlorooctane 0.03
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.3
    tetrahydropyran 0.35
    tert-amyl methyl ether 0.08
    2,5,8-trioxanonane 3.03
    1-hexene 0.01
    2-isopropoxyethanol 0.69
    2,2,2-trifluoroethanol 0.89
    methyl butyrate 0.19

    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