Neohesperidin

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  • Identifiers

    CAS number
    13241-33-3

    Molecular formula
    C28H34O15

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 73.42%
    Vanilla 37.87%
    Sweet 32.64%
    Milky 24.07%
    Creamy 21.38%
    Phenolic 21.35%
    Savory 19.93%
    Spicy 19.02%
    Smoky 18.23%
    Dairy 17.55%

     

    Flavor
    Bitter 71.32%
    Bland 33.69%
    Odorless 30.86%
    Sweet-like 28.35%
    Cedarleaf 20.79%
    Parsley 19.95%
    Very mild 19.79%
    Eugenol 19.65%
    Fatty 19.48%
    Cauliflower 19.37%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    6.71 (neutral)

    Molecular weight
    610.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5095°C

    Flash point

    • 250.38 ˚C est.

  • Synonyms

    • Neohesperidin
    • 13241-33-3
    • OA5C88H3L0
    • Hesperetin 7-O-neohesperidoside
    • (S)-7-(((2-O-6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
    • FEMA NO. 4799
    • CHEBI:59016
    • DTXSID60927668
    • (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-chromen-7-yl 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranoside
    • 4H-1-Benzopyran-4-one, 7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
    • (2S)-7-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • RefChem:165257
    • GlyTouCan:G20283LL
    • DTXCID101527365
    • G20283LL
    • 236-216-9
    • 7-(4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
    • Hesperetin-7-O-neohesperidoside
    • (S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)chroman-4-one
    • Hesperetin-7-neohesperidoside
    • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
    • NSC 31048
    • (S)-7-(((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl
    • Neohesperidin (Standard)
    • Neohesperidin, >=90%
    • (2S)-NEOHESPERIDIN
    • UNII-OA5C88H3L0
    • SCHEMBL121675
    • NEOHESPERIDIN [USP-RS]
    • CHEMBL506398
    • orb1305092
    • SCHEMBL31514531
    • HY-N0101R
    • Neohesperidin, analytical standard
    • BB_NC-03319
    • HY-N0101
    • MSK40166
    • EINECS 236-216-9
    • AKOS015899387
    • CS-6413
    • EBC-102118
    • ON08130
    • BRN 0074945
    • SMP1_000209
    • (2S)-7-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
    • AS-75238
    • C09806
    • 5-18-05-00219 (Beilstein Handbook Reference)
    • Q18609455
    • Neohesperidin, United States Pharmacopeia (USP) Reference Standard
    • 3',5,7-Trihydroxy-4'-methoxyflavanone-7-O-(2-O-?-L-rhamnopyranosyl)-?-D-glucopyranoside
    • (2S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl 2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
    • (2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxy-5-hydroxy-2-(3-hydroxy-4-methoxy-phenyl)chroman-4-one
    • 4H-1-Benzopyran-4-one, 2,3-dihydro-7-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (S)-
    • 4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (2S)-
    • 4H-1-BENZOPYRAN-4-ONE, 7-((2-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-2,3-DIHYDRO-5-HYDROXY-2-(3-HYDROXY-4-METHOXYPHENYL)-, (S)-
    • 4H-1-Benzopyran-4-one, 7-[[2-O-(6-deoxy-|A-L-mannopyranosyl)-|A-D-glucopyranosyl]oxy]-2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-, (2S)-
    • FLAVANONE, 3',5,7-TRIHYDROXY-4'-METHOXY-, 7-(2-O-.ALPHA.-L-RHAMNOPYRANOSYL-.BETA.-D-GLUCOPYRANOSIDE)
    • 13241-33-3

  • Applications

    Neohesperidin (CAS 13241-33-3) is a citrus-derived flavonoid glycoside that is primarily used as a starting material for the synthesis of neohesperidin dihydrochalcone (NHDC), a high‑intensity sweetener widely employed in foods and beverages. It is also evaluated as a natural antioxidant and stabilizer in cosmetic and personal-care formulations. In pharmaceutical and chemical research, neohesperidin serves as an intermediate for the preparation of flavonoid-derived compounds and libraries. In industrial manufacturing, it can function as a building block for specialty chemicals and as an additive to improve oxidative stability in polymers or coatings, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 0.37
    methanol 6.96
    isopropanol 0.12
    water 0.02
    ethyl acetate 0.48
    n-propanol 0.95
    acetone 0.46
    n-butanol 0.92
    acetonitrile 0.21
    DMF 21.33
    toluene 0.06
    isobutanol 0.27
    1,4-dioxane 3.09
    methyl acetate 0.73
    THF 3.44
    2-butanone 0.9
    n-pentanol 0.21
    sec-butanol 0.32
    n-hexane 0.0
    ethylene glycol 3.83
    NMP 21.84
    cyclohexane 0.0
    DMSO 22.13
    n-butyl acetate 0.12
    n-octanol 0.27
    chloroform 0.25
    n-propyl acetate 0.14
    acetic acid 4.9
    dichloromethane 0.32
    cyclohexanone 1.79
    propylene glycol 5.75
    isopropyl acetate 0.18
    DMAc 17.87
    2-ethoxyethanol 5.74
    isopentanol 0.3
    n-heptane 0.0
    ethyl formate 1.26
    1,2-dichloroethane 0.23
    n-hexanol 0.1
    2-methoxyethanol 26.47
    isobutyl acetate 0.05
    tetrachloromethane 0.03
    n-pentyl acetate 0.3
    transcutol 10.09
    n-heptanol 0.27
    ethylbenzene 0.01
    MIBK 0.19
    2-propoxyethanol 3.39
    tert-butanol 0.09
    MTBE 0.08
    2-butoxyethanol 2.92
    propionic acid 1.86
    o-xylene 0.04
    formic acid 17.62
    diethyl ether 0.18
    m-xylene 0.03
    p-xylene 0.01
    chlorobenzene 0.06
    dimethyl carbonate 1.42
    n-octane 0.0
    formamide 11.58
    cyclopentanone 3.14
    2-pentanone 0.62
    anisole 0.16
    cyclopentyl methyl ether 0.43
    gamma-butyrolactone 5.3
    1-methoxy-2-propanol 9.11
    pyridine 1.19
    3-pentanone 0.47
    furfural 7.68
    n-dodecane 0.0
    diethylene glycol 6.64
    diisopropyl ether 0.02
    tert-amyl alcohol 0.19
    acetylacetone 1.27
    n-hexadecane 0.0
    acetophenone 0.27
    methyl propionate 1.15
    isopentyl acetate 0.09
    trichloroethylene 0.63
    n-nonanol 0.28
    cyclohexanol 0.32
    benzyl alcohol 0.4
    2-ethylhexanol 0.06
    isooctanol 0.15
    dipropyl ether 0.12
    1,2-dichlorobenzene 0.06
    ethyl lactate 0.79
    propylene carbonate 1.23
    n-methylformamide 11.17
    2-pentanol 0.17
    n-pentane 0.0
    1-propoxy-2-propanol 1.52
    1-methoxy-2-propyl acetate 0.75
    2-(2-methoxypropoxy) propanol 2.61
    mesitylene 0.02
    ε-caprolactone 2.39
    p-cymene 0.02
    epichlorohydrin 4.36
    1,1,1-trichloroethane 0.05
    2-aminoethanol 5.0
    morpholine-4-carbaldehyde 25.48
    sulfolane 15.81
    2,2,4-trimethylpentane 0.0
    2-methyltetrahydrofuran 0.67
    n-hexyl acetate 0.39
    isooctane 0.0
    2-(2-butoxyethoxy)ethanol 4.38
    sec-butyl acetate 0.07
    tert-butyl acetate 0.16
    decalin 0.0
    glycerin 24.91
    diglyme 8.23
    acrylic acid 3.86
    isopropyl myristate 0.09
    n-butyric acid 1.97
    acetyl acetate 0.35
    di(2-ethylhexyl) phthalate 0.26
    ethyl propionate 0.22
    nitromethane 10.0
    1,2-diethoxyethane 0.62
    benzonitrile 0.16
    trioctyl phosphate 0.18
    1-bromopropane 0.06
    gamma-valerolactone 21.1
    n-decanol 0.16
    triethyl phosphate 0.16
    4-methyl-2-pentanol 0.06
    propionitrile 0.27
    vinylene carbonate 1.72
    1,1,2-trichlorotrifluoroethane 13.67
    DMS 0.41
    cumene 0.01
    2-octanol 0.12
    2-hexanone 0.16
    octyl acetate 0.21
    limonene 0.03
    1,2-dimethoxyethane 4.74
    ethyl orthosilicate 0.14
    tributyl phosphate 0.15
    diacetone alcohol 1.12
    N,N-dimethylaniline 0.1
    acrylonitrile 0.73
    aniline 0.3
    1,3-propanediol 6.39
    bromobenzene 0.03
    dibromomethane 0.1
    1,1,2,2-tetrachloroethane 0.53
    2-methyl-cyclohexyl acetate 0.11
    tetrabutyl urea 0.36
    diisobutyl methanol 0.03
    2-phenylethanol 0.17
    styrene 0.02
    dioctyl adipate 0.3
    dimethyl sulfate 4.19
    ethyl butyrate 0.19
    methyl lactate 5.11
    butyl lactate 0.93
    diethyl carbonate 0.12
    propanediol butyl ether 4.12
    triethyl orthoformate 0.25
    p-tert-butyltoluene 0.01
    methyl 4-tert-butylbenzoate 0.76
    morpholine 4.9
    tert-butylamine 0.02
    n-dodecanol 0.09
    dimethoxymethane 7.04
    ethylene carbonate 1.02
    cyrene 4.41
    2-ethoxyethyl acetate 1.13
    2-ethylhexyl acetate 0.07
    1,2,4-trichlorobenzene 0.11
    4-methylpyridine 0.53
    dibutyl ether 0.12
    2,6-dimethyl-4-heptanol 0.03
    DEF 2.32
    dimethyl isosorbide 2.94
    tetrachloroethylene 0.36
    eugenol 1.11
    triacetin 1.11
    span 80 2.25
    1,4-butanediol 1.18
    1,1-dichloroethane 0.07
    2-methyl-1-pentanol 0.13
    methyl formate 7.96
    2-methyl-1-butanol 0.42
    n-decane 0.01
    butyronitrile 0.23
    3,7-dimethyl-1-octanol 0.11
    1-chlorooctane 0.04
    1-chlorotetradecane 0.01
    n-nonane 0.0
    undecane 0.0
    tert-butylcyclohexane 0.0
    cyclooctane 0.0
    cyclopentanol 0.53
    tetrahydropyran 0.59
    tert-amyl methyl ether 0.14
    2,5,8-trioxanonane 5.64
    1-hexene 0.01
    2-isopropoxyethanol 1.22
    2,2,2-trifluoroethanol 2.77
    methyl butyrate 0.42

    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