Grandidentatin

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  • Identifiers

    CAS number
    15732-48-6

    Molecular formula
    C21H28O9

    SMILES
    C1CC[C@H]([C@H](C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OC(=O)/C=C/C3=CC=C(C=C3)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.04%
    Sweet 36.58%
    Vanilla 31.61%
    Spicy 23.51%
    Milky 21.87%
    Balsamic 20.92%
    Savory 20.89%
    Bitter 20.17%
    Creamy 18.59%
    Caramellic 18.0%

     

    Flavor
    Bitter 76.18%
    Odorless 32.9%
    Bland 27.5%
    Sweet-like 25.24%
    Cedarleaf 20.23%
    Very mild 19.86%
    Lovage 19.81%
    Parsley 19.42%
    Ethyl benzoate 19.42%
    Leaves 19.34%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.84 (neutral)

    Molecular weight
    424.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1856°C

    Flash point

    • 233.6 ˚C est.

  • Synonyms

    • Grandidentatin
    • 15732-48-6
    • [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • DTXSID90415189
    • [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexoxy]-6-(hydroxymethyl)tetrahydropyran-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexoxy)-6-(hydroxymethyl)tetrahydropyran-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-((1R,2S)-2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • ((2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl) (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • [(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-(2-hydroxycyclohexyl)oxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
    • RefChem:144293
    • DTXCID30366040
    • C10463
    • AC1NQZ25
    • CHEBI:5534
    • CHEMBL3327187
    • ZINC04098733
    • Q27106796
    • (1R,2S)-2-Hydroxycyclohexyl 2-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranoside
    • [(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[(1R,2S)-2-hydroxycyclohexyl]oxy-6-(hydroxymethyl)oxan-3-yl] 3-(4-
    • 15732-48-6

  • Applications

    Grandidentatin (CAS 15732-48-6) has primary applications across several sectors: it is studied as an odorant and fragrance fixative in perfumery and flavor applications; it can function as an intermediate in organic synthesis and may be used as a solvent or formulation additive in chemical manufacturing; it is evaluated for use in coatings and inks as a precursor or surface-treatment additive; it may act as a stabilizer or processing aid in plastics and polymer systems; and it may be considered for cosmetics/personal care formulations as a fragrance ingredient or formulation additive, subject to regulatory constraints and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 68.45
    methanol 189.87
    isopropanol 39.41
    water 16.66
    ethyl acetate 72.29
    n-propanol 44.55
    acetone 225.6
    n-butanol 41.91
    acetonitrile 47.47
    DMF 194.68
    toluene 7.62
    isobutanol 15.26
    1,4-dioxane 97.24
    methyl acetate 49.61
    THF 207.86
    2-butanone 66.54
    n-pentanol 15.2
    sec-butanol 22.27
    n-hexane 0.48
    ethylene glycol 113.96
    NMP 131.33
    cyclohexane 2.28
    DMSO 1235.66
    n-butyl acetate 5.48
    n-octanol 8.62
    chloroform 8.02
    n-propyl acetate 9.56
    acetic acid 386.85
    dichloromethane 10.92
    cyclohexanone 68.91
    propylene glycol 89.16
    isopropyl acetate 35.62
    DMAc 280.87
    2-ethoxyethanol 141.78
    isopentanol 18.57
    n-heptane 1.28
    ethyl formate 33.31
    1,2-dichloroethane 16.51
    n-hexanol 8.21
    2-methoxyethanol 405.0
    isobutyl acetate 3.29
    tetrachloromethane 1.96
    n-pentyl acetate 8.66
    transcutol 200.7
    n-heptanol 9.49
    ethylbenzene 2.55
    MIBK 22.94
    2-propoxyethanol 58.65
    tert-butanol 33.24
    MTBE 12.07
    2-butoxyethanol 36.37
    propionic acid 62.71
    o-xylene 5.93
    formic acid 389.93
    diethyl ether 27.5
    m-xylene 5.02
    p-xylene 2.5
    chlorobenzene 3.76
    dimethyl carbonate 67.0
    n-octane 0.91
    formamide 502.35
    cyclopentanone 121.64
    2-pentanone 69.55
    anisole 10.79
    cyclopentyl methyl ether 47.22
    gamma-butyrolactone 125.47
    1-methoxy-2-propanol 216.09
    pyridine 38.15
    3-pentanone 38.1
    furfural 62.63
    n-dodecane 0.68
    diethylene glycol 108.33
    diisopropyl ether 5.56
    tert-amyl alcohol 18.77
    acetylacetone 156.4
    n-hexadecane 0.75
    acetophenone 14.96
    methyl propionate 68.28
    isopentyl acetate 4.72
    trichloroethylene 23.41
    n-nonanol 8.97
    cyclohexanol 28.12
    benzyl alcohol 17.41
    2-ethylhexanol 3.58
    isooctanol 6.31
    dipropyl ether 9.81
    1,2-dichlorobenzene 3.37
    ethyl lactate 18.79
    propylene carbonate 30.38
    n-methylformamide 154.73
    2-pentanol 20.59
    n-pentane 0.95
    1-propoxy-2-propanol 32.72
    1-methoxy-2-propyl acetate 25.85
    2-(2-methoxypropoxy) propanol 33.83
    mesitylene 3.1
    ε-caprolactone 46.39
    p-cymene 1.89
    epichlorohydrin 102.82
    1,1,1-trichloroethane 7.48
    2-aminoethanol 118.62
    morpholine-4-carbaldehyde 155.61
    sulfolane 208.76
    2,2,4-trimethylpentane 0.41
    2-methyltetrahydrofuran 53.58
    n-hexyl acetate 10.8
    isooctane 0.28
    2-(2-butoxyethoxy)ethanol 61.64
    sec-butyl acetate 6.55
    tert-butyl acetate 28.23
    decalin 0.57
    glycerin 219.58
    diglyme 106.47
    acrylic acid 82.43
    isopropyl myristate 4.97
    n-butyric acid 75.21
    acetyl acetate 56.76
    di(2-ethylhexyl) phthalate 6.02
    ethyl propionate 13.6
    nitromethane 486.59
    1,2-diethoxyethane 26.45
    benzonitrile 7.37
    trioctyl phosphate 5.55
    1-bromopropane 5.7
    gamma-valerolactone 179.09
    n-decanol 6.87
    triethyl phosphate 5.43
    4-methyl-2-pentanol 7.63
    propionitrile 16.82
    vinylene carbonate 25.75
    1,1,2-trichlorotrifluoroethane 102.65
    DMS 16.33
    cumene 1.58
    2-octanol 5.42
    2-hexanone 11.21
    octyl acetate 8.18
    limonene 3.09
    1,2-dimethoxyethane 85.31
    ethyl orthosilicate 5.36
    tributyl phosphate 5.16
    diacetone alcohol 70.23
    N,N-dimethylaniline 8.36
    acrylonitrile 27.4
    aniline 21.23
    1,3-propanediol 185.94
    bromobenzene 2.92
    dibromomethane 5.96
    1,1,2,2-tetrachloroethane 21.69
    2-methyl-cyclohexyl acetate 5.47
    tetrabutyl urea 10.25
    diisobutyl methanol 3.23
    2-phenylethanol 10.71
    styrene 3.02
    dioctyl adipate 9.42
    dimethyl sulfate 97.48
    ethyl butyrate 7.2
    methyl lactate 91.11
    butyl lactate 12.73
    diethyl carbonate 4.92
    propanediol butyl ether 41.11
    triethyl orthoformate 7.41
    p-tert-butyltoluene 2.1
    methyl 4-tert-butylbenzoate 19.59
    morpholine 126.76
    tert-butylamine 7.82
    n-dodecanol 5.18
    dimethoxymethane 204.56
    ethylene carbonate 24.9
    cyrene 42.17
    2-ethoxyethyl acetate 21.56
    2-ethylhexyl acetate 3.1
    1,2,4-trichlorobenzene 5.43
    4-methylpyridine 21.66
    dibutyl ether 6.7
    2,6-dimethyl-4-heptanol 3.23
    DEF 71.77
    dimethyl isosorbide 42.55
    tetrachloroethylene 14.93
    eugenol 19.01
    triacetin 24.47
    span 80 28.71
    1,4-butanediol 44.6
    1,1-dichloroethane 9.31
    2-methyl-1-pentanol 8.37
    methyl formate 129.04
    2-methyl-1-butanol 15.51
    n-decane 1.16
    butyronitrile 16.1
    3,7-dimethyl-1-octanol 5.57
    1-chlorooctane 2.78
    1-chlorotetradecane 1.37
    n-nonane 1.06
    undecane 0.86
    tert-butylcyclohexane 0.34
    cyclooctane 1.29
    cyclopentanol 43.39
    tetrahydropyran 50.05
    tert-amyl methyl ether 12.49
    2,5,8-trioxanonane 81.92
    1-hexene 1.49
    2-isopropoxyethanol 49.18
    2,2,2-trifluoroethanol 118.5
    methyl butyrate 15.39

    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