D-Glucopyranose, pentakis(3-methylbutanoate)

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  • Identifiers

    CAS number
    63450-57-7

    Molecular formula
    C31H52O11

    SMILES
    CC(C)CC(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C)OC(=O)CC(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 69.98%
    Winey 35.69%
    Odorless 31.02%
    Fatty 30.52%
    Oily 30.37%
    Apple 28.58%
    Sour 27.2%
    Buttery 26.9%
    Herbal 26.56%
    Sweet 23.82%

     

    Flavor
    Bitter 54.43%
    Fruity 45.12%
    Odorless 27.58%
    Bland 26.0%
    Mild 25.76%
    Sweet-like 20.43%
    Grape skin 20.16%
    Heather 19.89%
    Marshmallow 19.89%
    Dried berry 19.84%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.0

    pKa est.
    4.64 (weak acid)

    Molecular weight
    600.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    431°C

    Flash point

    • 189.13 ˚C est.

  • Synonyms

    • D-Glucopyranose, pentakis(3-methylbutanoate)
    • 63450-57-7
    • [(2S,3S,4R,5S,6R)-3,4,5,6-tetrakis(3-methylbutanoyloxy)oxan-2-yl]methyl 3-methylbutanoate
    • D-Glucopyranose, 1,2,3,4,6-pentakis(3-methylbutanoate)
    • DTXSID50908547
    • QDHUFMQUDACIBI-UBCPROJESA-N
    • NS00124619
    • 1,2,3,4,6-Pentakis-O-(3-methylbutanoyl)hexopyranose
    • 1,2,3,4,6-Pentakis-O-(3-methylbutanoyl)-beta-L-glucopyranose
    • 103664-84-2
    • 63450-57-7

  • Applications

    D-Glucopyranose, pentakis(3-methylbutanoate) (CAS 63450-57-7) can be used as a versatile intermediate for the synthesis of sugar-derived esters and specialty chemicals; in the fragrance and flavor industries, the isovalerate moieties can contribute fruity notes and it may be used as a fragrance ingredient or fixative component. It can function as a nonionic surfactant/emulsifier for cosmetics, personal care, and household cleaning products. In the polymers, coatings, and inks sector, it can act as a plasticizer or processing aid to improve flexibility and processability. It is also employed as a building block for sugar-derived esters in the production of specialty chemicals for industrial applications. It may be evaluated as an intermediate in pharmaceutical synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 362.81
    methanol 354.85
    isopropanol 268.13
    water 11.41
    ethyl acetate 514.31
    n-propanol 354.25
    acetone 722.87
    n-butanol 260.45
    acetonitrile 326.46
    DMF 1239.37
    toluene 165.53
    isobutanol 257.46
    1,4-dioxane 329.53
    methyl acetate 601.24
    THF 723.08
    2-butanone 614.7
    n-pentanol 205.22
    sec-butanol 299.11
    n-hexane 17.68
    ethylene glycol 131.04
    NMP 2261.18
    cyclohexane 18.17
    DMSO 1296.32
    n-butyl acetate 305.17
    n-octanol 96.65
    chloroform 1112.41
    n-propyl acetate 286.81
    acetic acid 2008.31
    dichloromethane 1030.42
    cyclohexanone 743.3
    propylene glycol 290.3
    isopropyl acetate 297.14
    DMAc 1709.94
    2-ethoxyethanol 408.11
    isopentanol 181.76
    n-heptane 9.22
    ethyl formate 432.5
    1,2-dichloroethane 620.29
    n-hexanol 130.98
    2-methoxyethanol 617.89
    isobutyl acetate 161.29
    tetrachloromethane 218.53
    n-pentyl acetate 308.95
    transcutol 797.2
    n-heptanol 96.94
    ethylbenzene 69.14
    MIBK 210.18
    2-propoxyethanol 388.93
    tert-butanol 230.84
    MTBE 174.36
    2-butoxyethanol 302.98
    propionic acid 887.19
    o-xylene 124.04
    formic acid 788.18
    diethyl ether 175.46
    m-xylene 86.71
    p-xylene 98.08
    chlorobenzene 278.37
    dimethyl carbonate 421.32
    n-octane 5.43
    formamide 902.33
    cyclopentanone 1031.66
    2-pentanone 442.0
    anisole 145.22
    cyclopentyl methyl ether 318.05
    gamma-butyrolactone 1545.4
    1-methoxy-2-propanol 520.06
    pyridine 551.58
    3-pentanone 411.75
    furfural 1140.94
    n-dodecane 3.77
    diethylene glycol 272.54
    diisopropyl ether 45.44
    tert-amyl alcohol 302.64
    acetylacetone 610.86
    n-hexadecane 4.2
    acetophenone 303.68
    methyl propionate 585.63
    isopentyl acetate 242.8
    trichloroethylene 1498.72
    n-nonanol 91.44
    cyclohexanol 248.42
    benzyl alcohol 228.57
    2-ethylhexanol 78.71
    isooctanol 74.94
    dipropyl ether 88.44
    1,2-dichlorobenzene 296.26
    ethyl lactate 245.68
    propylene carbonate 909.85
    n-methylformamide 843.52
    2-pentanol 181.58
    n-pentane 20.37
    1-propoxy-2-propanol 298.53
    1-methoxy-2-propyl acetate 382.47
    2-(2-methoxypropoxy) propanol 303.55
    mesitylene 44.77
    ε-caprolactone 902.61
    p-cymene 47.96
    epichlorohydrin 1067.5
    1,1,1-trichloroethane 681.42
    2-aminoethanol 292.45
    morpholine-4-carbaldehyde 1221.53
    sulfolane 2160.82
    2,2,4-trimethylpentane 13.43
    2-methyltetrahydrofuran 522.36
    n-hexyl acetate 317.63
    isooctane 4.57
    2-(2-butoxyethoxy)ethanol 354.23
    sec-butyl acetate 180.63
    tert-butyl acetate 244.04
    decalin 11.33
    glycerin 404.77
    diglyme 481.18
    acrylic acid 976.83
    isopropyl myristate 74.43
    n-butyric acid 844.21
    acetyl acetate 498.42
    di(2-ethylhexyl) phthalate 151.51
    ethyl propionate 272.2
    nitromethane 1980.45
    1,2-diethoxyethane 207.91
    benzonitrile 226.51
    trioctyl phosphate 100.09
    1-bromopropane 306.67
    gamma-valerolactone 1467.0
    n-decanol 58.27
    triethyl phosphate 141.96
    4-methyl-2-pentanol 80.26
    propionitrile 224.51
    vinylene carbonate 859.58
    1,1,2-trichlorotrifluoroethane 1355.78
    DMS 384.13
    cumene 49.28
    2-octanol 69.27
    2-hexanone 263.72
    octyl acetate 143.62
    limonene 74.03
    1,2-dimethoxyethane 350.95
    ethyl orthosilicate 115.09
    tributyl phosphate 139.28
    diacetone alcohol 394.5
    N,N-dimethylaniline 126.95
    acrylonitrile 341.52
    aniline 274.51
    1,3-propanediol 357.67
    bromobenzene 255.83
    dibromomethane 667.41
    1,1,2,2-tetrachloroethane 1093.97
    2-methyl-cyclohexyl acetate 190.95
    tetrabutyl urea 175.6
    diisobutyl methanol 36.98
    2-phenylethanol 173.9
    styrene 88.24
    dioctyl adipate 176.47
    dimethyl sulfate 959.04
    ethyl butyrate 220.79
    methyl lactate 513.01
    butyl lactate 310.45
    diethyl carbonate 158.58
    propanediol butyl ether 307.3
    triethyl orthoformate 148.22
    p-tert-butyltoluene 42.99
    methyl 4-tert-butylbenzoate 345.61
    morpholine 546.75
    tert-butylamine 106.51
    n-dodecanol 37.88
    dimethoxymethane 501.49
    ethylene carbonate 652.24
    cyrene 428.65
    2-ethoxyethyl acetate 447.94
    2-ethylhexyl acetate 186.53
    1,2,4-trichlorobenzene 475.73
    4-methylpyridine 507.0
    dibutyl ether 76.04
    2,6-dimethyl-4-heptanol 36.98
    DEF 611.02
    dimethyl isosorbide 443.88
    tetrachloroethylene 716.86
    eugenol 263.94
    triacetin 502.88
    span 80 278.83
    1,4-butanediol 179.06
    1,1-dichloroethane 603.91
    2-methyl-1-pentanol 165.87
    methyl formate 688.67
    2-methyl-1-butanol 238.28
    n-decane 7.57
    butyronitrile 190.56
    3,7-dimethyl-1-octanol 81.08
    1-chlorooctane 55.73
    1-chlorotetradecane 16.97
    n-nonane 6.91
    undecane 5.14
    tert-butylcyclohexane 9.75
    cyclooctane 6.92
    cyclopentanol 381.3
    tetrahydropyran 312.01
    tert-amyl methyl ether 193.54
    2,5,8-trioxanonane 327.97
    1-hexene 68.52
    2-isopropoxyethanol 275.43
    2,2,2-trifluoroethanol 1067.3
    methyl butyrate 364.97

    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