Sucrose octaisobutyrate

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  • Identifiers

    CAS number
    102787-19-9

    Molecular formula
    C44H70O19

    SMILES
    CC(C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)COC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C)OC(=O)C(C)C

    Safety labels

  • Odor profile

    Fragrance
    Fruity 75.54%
    Fatty 38.96%
    Buttery 37.86%
    Tropical 31.25%
    Oily 30.8%
    Winey 30.79%
    Creamy 28.27%
    Sweet 28.23%
    Odorless 26.49%
    Milky 24.71%

     

    Flavor
    Bitter 52.13%
    Fruity 47.7%
    Odorless 24.65%
    Mild 23.4%
    Bland 21.7%
    Grape skin 21.07%
    Sweet-like 20.94%
    Waxy 20.6%
    Rummy 20.12%
    Dried berry 20.09%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    7.4

    pKa est.
    2.11 (strong acid)

    Molecular weight
    903.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    439°C

    Flash point

    • 91.3 ˚C est.

  • Synonyms

    • Sucrose octaisobutyrate
    • 102787-19-9
    • Sucrose octa-isobutyrate
    • O7704K0GMS
    • DTXSID00145506
    • RefChem:186406
    • DTXCID8067997
    • UNII-O7704K0GMS
    • [(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis(2-methylpropanoyloxy)-2,5-bis(2-methylpropanoyloxymethyl)oxolan-2-yl]oxy-3,4,5-tris(2-methylpropanoyloxy)oxan-2-yl]methyl 2-methylpropanoate
    • SCHEMBL4268023
    • Q27285434
    • 1,3,4,6-Tetrakis-O-(2-methylpropanoyl)-beta-D-fructofuranosyl 2,3,4,6-tetrakis-O-(2-methylpropanoyl)-alpha-D-glucopyranoside
    • alpha-D-Glucopyranoside, 1,3,4,6-tetrakis-O-(2-methyl-1-oxopropyl)-beta-D-fructofuranosyl, tetrakis(2-methylpropanoate)
    • 102787-19-9

  • Applications

    Sucrose octaisobutyrate (CAS 102787-19-9) is typically used as a non-volatile plasticizer for polymer films and coatings, including cellulose esters and other resins, to improve flexibility and processability; it also functions as a solvent/vehicle for fragrance ingredients and actives in perfumery and cosmetics, aiding formulation of fragrances and active compounds; in cosmetics and personal care it can act as an emollient and carrier to improve texture and spread; in industrial manufacturing it serves as a carrier/solvent in inks, coatings, and adhesives, providing plasticizing and flow-modifying properties; and in cleaning formulations it can act as a solvent or carrier for active ingredients or fragrances.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 362.49
    methanol 605.45
    isopropanol 371.03
    water 15.24
    ethyl acetate 2215.48
    n-propanol 450.79
    acetone 1807.15
    n-butanol 340.35
    acetonitrile 1125.41
    DMF 5237.32
    toluene 662.47
    isobutanol 340.03
    1,4-dioxane 1702.28
    methyl acetate 2540.22
    THF 3006.3
    2-butanone 1737.76
    n-pentanol 295.58
    sec-butanol 488.14
    n-hexane 36.76
    ethylene glycol 193.72
    NMP 9337.59
    cyclohexane 53.77
    DMSO 3480.46
    n-butyl acetate 800.52
    n-octanol 202.58
    chloroform 4325.48
    n-propyl acetate 1103.61
    acetic acid 4335.25
    dichloromethane 3903.64
    cyclohexanone 2169.26
    propylene glycol 367.4
    isopropyl acetate 1304.64
    DMAc 6874.49
    2-ethoxyethanol 1209.17
    isopentanol 275.06
    n-heptane 26.56
    ethyl formate 1365.35
    1,2-dichloroethane 1936.55
    n-hexanol 201.01
    2-methoxyethanol 1715.46
    isobutyl acetate 542.46
    tetrachloromethane 727.53
    n-pentyl acetate 870.39
    transcutol 2205.97
    n-heptanol 193.44
    ethylbenzene 276.14
    MIBK 609.25
    2-propoxyethanol 992.01
    tert-butanol 415.05
    MTBE 640.98
    2-butoxyethanol 798.0
    propionic acid 2069.18
    o-xylene 479.94
    formic acid 1881.41
    diethyl ether 594.14
    m-xylene 375.06
    p-xylene 371.7
    chlorobenzene 1060.78
    dimethyl carbonate 2684.57
    n-octane 18.02
    formamide 2610.65
    cyclopentanone 3610.16
    2-pentanone 1266.0
    anisole 722.26
    cyclopentyl methyl ether 1408.83
    gamma-butyrolactone 6851.85
    1-methoxy-2-propanol 1487.29
    pyridine 1973.67
    3-pentanone 1277.46
    furfural 4959.07
    n-dodecane 12.59
    diethylene glycol 688.38
    diisopropyl ether 184.43
    tert-amyl alcohol 562.63
    acetylacetone 2730.43
    n-hexadecane 14.79
    acetophenone 1188.65
    methyl propionate 2436.6
    isopentyl acetate 617.21
    trichloroethylene 6081.5
    n-nonanol 198.29
    cyclohexanol 544.6
    benzyl alcohol 626.34
    2-ethylhexanol 151.1
    isooctanol 154.46
    dipropyl ether 296.45
    1,2-dichlorobenzene 1278.4
    ethyl lactate 855.72
    propylene carbonate 4064.19
    n-methylformamide 2861.88
    2-pentanol 315.22
    n-pentane 33.75
    1-propoxy-2-propanol 743.7
    1-methoxy-2-propyl acetate 1423.85
    2-(2-methoxypropoxy) propanol 788.0
    mesitylene 189.28
    ε-caprolactone 3047.82
    p-cymene 144.11
    epichlorohydrin 4543.09
    1,1,1-trichloroethane 2984.16
    2-aminoethanol 398.26
    morpholine-4-carbaldehyde 6096.42
    sulfolane 8196.17
    2,2,4-trimethylpentane 32.64
    2-methyltetrahydrofuran 2042.97
    n-hexyl acetate 897.36
    isooctane 12.6
    2-(2-butoxyethoxy)ethanol 877.88
    sec-butyl acetate 756.64
    tert-butyl acetate 1147.9
    decalin 40.18
    glycerin 743.57
    diglyme 2124.44
    acrylic acid 2549.89
    isopropyl myristate 216.34
    n-butyric acid 2088.92
    acetyl acetate 2886.39
    di(2-ethylhexyl) phthalate 336.67
    ethyl propionate 1213.7
    nitromethane 8798.85
    1,2-diethoxyethane 710.59
    benzonitrile 754.46
    trioctyl phosphate 206.32
    1-bromopropane 752.58
    gamma-valerolactone 5825.27
    n-decanol 125.03
    triethyl phosphate 503.33
    4-methyl-2-pentanol 153.42
    propionitrile 773.07
    vinylene carbonate 4039.48
    1,1,2-trichlorotrifluoroethane 4881.85
    DMS 1774.84
    cumene 154.71
    2-octanol 160.39
    2-hexanone 730.29
    octyl acetate 381.16
    limonene 209.28
    1,2-dimethoxyethane 1622.62
    ethyl orthosilicate 395.52
    tributyl phosphate 300.49
    diacetone alcohol 1136.19
    N,N-dimethylaniline 553.34
    acrylonitrile 1412.04
    aniline 818.7
    1,3-propanediol 578.25
    bromobenzene 1218.75
    dibromomethane 1909.34
    1,1,2,2-tetrachloroethane 4137.82
    2-methyl-cyclohexyl acetate 538.74
    tetrabutyl urea 384.42
    diisobutyl methanol 83.15
    2-phenylethanol 442.32
    styrene 355.65
    dioctyl adipate 464.47
    dimethyl sulfate 5592.85
    ethyl butyrate 726.78
    methyl lactate 1917.83
    butyl lactate 737.1
    diethyl carbonate 591.36
    propanediol butyl ether 692.98
    triethyl orthoformate 532.89
    p-tert-butyltoluene 141.5
    methyl 4-tert-butylbenzoate 1110.88
    morpholine 2198.98
    tert-butylamine 184.78
    n-dodecanol 81.72
    dimethoxymethane 2363.81
    ethylene carbonate 2768.34
    cyrene 1280.42
    2-ethoxyethyl acetate 1630.15
    2-ethylhexyl acetate 504.33
    1,2,4-trichlorobenzene 2002.7
    4-methylpyridine 2060.19
    dibutyl ether 243.58
    2,6-dimethyl-4-heptanol 83.15
    DEF 2480.45
    dimethyl isosorbide 1502.73
    tetrachloroethylene 2418.6
    eugenol 756.63
    triacetin 2063.0
    span 80 648.94
    1,4-butanediol 297.69
    1,1-dichloroethane 2162.06
    2-methyl-1-pentanol 276.62
    methyl formate 2778.75
    2-methyl-1-butanol 362.85
    n-decane 25.97
    butyronitrile 553.57
    3,7-dimethyl-1-octanol 173.36
    1-chlorooctane 144.39
    1-chlorotetradecane 47.96
    n-nonane 23.78
    undecane 17.12
    tert-butylcyclohexane 31.54
    cyclooctane 27.09
    cyclopentanol 899.87
    tetrahydropyran 1152.93
    tert-amyl methyl ether 675.73
    2,5,8-trioxanonane 1226.71
    1-hexene 142.18
    2-isopropoxyethanol 824.55
    2,2,2-trifluoroethanol 3273.7
    methyl butyrate 1504.02

    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