Neohesperidose heptaacetate

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  • Identifiers

    CAS number
    19949-47-4

    Molecular formula
    C26H36O17

    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]2OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 78.18%
    Clean 19.04%
    Alcoholic 18.28%
    Milky 16.71%
    Ethereal 16.58%
    Sour 15.83%
    Creamy 15.73%
    Winey 15.68%
    Cooked 15.16%
    Burnt 14.5%

     

    Flavor
    Fruity 60.55%
    Bitter 54.6%
    Odorless 33.67%
    Mild 32.74%
    Tropical 27.37%
    Grape 22.8%
    Creamy 22.66%
    Sweet 22.62%
    Very mild 22.27%
    Toffee 21.99%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.7

    pKa est.
    0.89 (strong acid)

    Molecular weight
    620.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    414°C

    Flash point

    • 175.43 ˚C est.

  • Synonyms

    • Neohesperidose heptaacetate
    • 19949-47-4
    • MFCD00017494
    • beta-D-Glucopyranose, 2-O-(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-, 1,3,4,6-tetraacetate
    • [(2R,3R,4S,5R,6S)-3,4,6-triacetyloxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl acetate
    • NEOHESPERIDOSEHEPTAACETATE
    • DTXSID60679897
    • ON08095
    • [(2R,3R,4S,5R,6S)-3,4,6-triacetoxy-5-[(2S,3R,4R,5S,6S)-3,4,5-triacetoxy-6-methyl-tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate
    • 1,3,4,6-Tetra-O-acetyl-2-O-(2,3,4-tri-O-acetyl-6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranose
    • 19949-47-4

  • Applications

    Neohesperidose heptaacetate (CAS 19949-47-4) is used primarily as a protected sugar donor and intermediate in carbohydrate synthesis. In synthetic chemistry, it serves as a protected sugar donor for glycosylation reactions to install neohesperidoside or related glycosides onto aglycone substrates. It also functions as a building block for the preparation of neohesperidose-containing glycoside derivatives in natural product and pharmaceutical research. Its acetyl-protected hydroxyl groups make it suitable for protection and deprotection sequences common in carbohydrate chemistry, with final products obtained after deprotection. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 44.97
    methanol 74.79
    isopropanol 23.66
    water 1.64
    ethyl acetate 62.28
    n-propanol 29.68
    acetone 138.39
    n-butanol 17.08
    acetonitrile 57.72
    DMF 401.44
    toluene 5.38
    isobutanol 15.21
    1,4-dioxane 97.05
    methyl acetate 114.42
    THF 176.93
    2-butanone 91.44
    n-pentanol 11.83
    sec-butanol 19.3
    n-hexane 0.61
    ethylene glycol 18.52
    NMP 646.02
    cyclohexane 0.6
    DMSO 660.51
    n-butyl acetate 25.78
    n-octanol 5.19
    chloroform 91.16
    n-propyl acetate 41.6
    acetic acid 265.34
    dichloromethane 130.86
    cyclohexanone 96.07
    propylene glycol 22.38
    isopropyl acetate 26.25
    DMAc 659.39
    2-ethoxyethanol 93.45
    isopentanol 9.67
    n-heptane 0.31
    ethyl formate 86.73
    1,2-dichloroethane 72.66
    n-hexanol 4.26
    2-methoxyethanol 160.17
    isobutyl acetate 15.06
    tetrachloromethane 8.81
    n-pentyl acetate 17.16
    transcutol 116.41
    n-heptanol 3.91
    ethylbenzene 3.36
    MIBK 13.17
    2-propoxyethanol 53.74
    tert-butanol 16.31
    MTBE 15.08
    2-butoxyethanol 34.26
    propionic acid 95.03
    o-xylene 3.95
    formic acid 173.38
    diethyl ether 21.75
    m-xylene 2.09
    p-xylene 5.42
    chlorobenzene 15.09
    dimethyl carbonate 71.84
    n-octane 0.2
    formamide 222.38
    cyclopentanone 179.13
    2-pentanone 42.37
    anisole 21.18
    cyclopentyl methyl ether 29.02
    gamma-butyrolactone 331.09
    1-methoxy-2-propanol 74.05
    pyridine 88.85
    3-pentanone 38.87
    furfural 255.64
    n-dodecane 0.21
    diethylene glycol 44.23
    diisopropyl ether 2.45
    tert-amyl alcohol 16.45
    acetylacetone 77.56
    n-hexadecane 0.23
    acetophenone 35.92
    methyl propionate 77.46
    isopentyl acetate 17.65
    trichloroethylene 154.91
    n-nonanol 5.38
    cyclohexanol 12.27
    benzyl alcohol 20.86
    2-ethylhexanol 3.04
    isooctanol 2.84
    dipropyl ether 9.88
    1,2-dichlorobenzene 17.05
    ethyl lactate 32.02
    propylene carbonate 131.77
    n-methylformamide 202.51
    2-pentanol 7.11
    n-pentane 0.5
    1-propoxy-2-propanol 31.32
    1-methoxy-2-propyl acetate 36.97
    2-(2-methoxypropoxy) propanol 45.46
    mesitylene 1.02
    ε-caprolactone 126.51
    p-cymene 1.75
    epichlorohydrin 226.5
    1,1,1-trichloroethane 38.92
    2-aminoethanol 33.24
    morpholine-4-carbaldehyde 364.93
    sulfolane 535.48
    2,2,4-trimethylpentane 0.26
    2-methyltetrahydrofuran 75.49
    n-hexyl acetate 20.72
    isooctane 0.08
    2-(2-butoxyethoxy)ethanol 50.68
    sec-butyl acetate 18.34
    tert-butyl acetate 18.06
    decalin 0.45
    glycerin 56.93
    diglyme 121.61
    acrylic acid 117.49
    isopropyl myristate 6.27
    n-butyric acid 71.84
    acetyl acetate 48.95
    di(2-ethylhexyl) phthalate 12.74
    ethyl propionate 41.11
    nitromethane 554.0
    1,2-diethoxyethane 31.02
    benzonitrile 20.21
    trioctyl phosphate 7.02
    1-bromopropane 20.08
    gamma-valerolactone 358.09
    n-decanol 3.61
    triethyl phosphate 20.83
    4-methyl-2-pentanol 2.54
    propionitrile 28.9
    vinylene carbonate 126.22
    1,1,2-trichlorotrifluoroethane 213.4
    DMS 33.14
    cumene 2.15
    2-octanol 2.53
    2-hexanone 31.62
    octyl acetate 11.34
    limonene 2.52
    1,2-dimethoxyethane 166.29
    ethyl orthosilicate 15.86
    tributyl phosphate 11.93
    diacetone alcohol 30.98
    N,N-dimethylaniline 15.05
    acrylonitrile 52.5
    aniline 18.67
    1,3-propanediol 44.6
    bromobenzene 11.68
    dibromomethane 54.0
    1,1,2,2-tetrachloroethane 103.89
    2-methyl-cyclohexyl acetate 17.35
    tetrabutyl urea 19.57
    diisobutyl methanol 1.38
    2-phenylethanol 9.65
    styrene 4.53
    dioctyl adipate 20.31
    dimethyl sulfate 196.48
    ethyl butyrate 26.92
    methyl lactate 62.17
    butyl lactate 19.08
    diethyl carbonate 23.33
    propanediol butyl ether 25.41
    triethyl orthoformate 22.52
    p-tert-butyltoluene 1.47
    methyl 4-tert-butylbenzoate 27.13
    morpholine 123.38
    tert-butylamine 5.47
    n-dodecanol 2.48
    dimethoxymethane 136.41
    ethylene carbonate 91.8
    cyrene 74.54
    2-ethoxyethyl acetate 38.76
    2-ethylhexyl acetate 13.44
    1,2,4-trichlorobenzene 28.88
    4-methylpyridine 65.81
    dibutyl ether 8.36
    2,6-dimethyl-4-heptanol 1.38
    DEF 95.75
    dimethyl isosorbide 70.39
    tetrachloroethylene 55.77
    eugenol 22.42
    triacetin 45.94
    span 80 26.14
    1,4-butanediol 17.11
    1,1-dichloroethane 44.75
    2-methyl-1-pentanol 8.49
    methyl formate 189.27
    2-methyl-1-butanol 12.27
    n-decane 0.37
    butyronitrile 21.31
    3,7-dimethyl-1-octanol 3.42
    1-chlorooctane 2.63
    1-chlorotetradecane 1.02
    n-nonane 0.31
    undecane 0.27
    tert-butylcyclohexane 0.3
    cyclooctane 0.16
    cyclopentanol 27.47
    tetrahydropyran 41.72
    tert-amyl methyl ether 13.19
    2,5,8-trioxanonane 83.21
    1-hexene 3.12
    2-isopropoxyethanol 45.0
    2,2,2-trifluoroethanol 131.72
    methyl butyrate 59.44

    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