Grandisin

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  • Identifiers

    CAS number
    53250-50-3

    Molecular formula
    C24H32O7

    SMILES
    C[C@H]1[C@@H]([C@H](O[C@@H]1C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C(=C3)OC)OC)OC)C

    Safety labels

  • Odor profile

    Fragrance
    Vanilla 48.68%
    Spicy 47.04%
    Floral 42.2%
    Woody 37.43%
    Phenolic 34.25%
    Balsamic 32.65%
    Powdery 32.42%
    Fruity 29.41%
    Sweet 28.74%
    Smoky 26.68%

     

    Flavor
    Bitter 67.34%
    Bland 23.94%
    Parsley 23.28%
    Eugenol 21.47%
    Cedarleaf 21.28%
    Carrot 21.05%
    Spice 20.96%
    Green pepper 20.65%
    Sweet-like 20.58%
    Ripe apricot 19.9%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.3

    pKa est.
    5.42 (weak acid)

    Molecular weight
    432.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    685°C

    Flash point

    • 157.32 ˚C est.

  • Synonyms

    • Grandisin
    • (2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
    • 53250-50-3
    • DTXSID40967805
    • (2S,3S,4S,5S)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)tetrahydrofuran
    • RefChem:144305
    • DTXCID401395400
    • (2R,3R,4R,5R)-3,4-dimethyl-2,5-bis(3,4,5-trimethoxyphenyl)oxolane
    • C10622
    • AC1L9DK8
    • CHEBI:5535
    • ZINC04098808
    • DB-246927
    • Q27106797
    • 53250-50-3

  • Applications

    Grandisin (CAS 53250-50-3) is typically used as an odorant and fragrance ingredient, contributing aroma notes and, where appropriate, acting as a minor fixative to extend scent life in perfumery. In cosmetics and personal care, it is commonly employed as a fragrance constituent. In household products, it may be added to impart lasting scent to cleaners, detergents, and air fresheners. For flavor and food-processing contexts, it may be evaluated as an aroma compound in flavor formulations. In industrial manufacturing, it can serve as a specialty chemical intermediate in organic synthesis.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11.23
    methanol 9.05
    isopropanol 12.68
    water 0.57
    ethyl acetate 219.31
    n-propanol 14.64
    acetone 127.43
    n-butanol 15.43
    acetonitrile 84.63
    DMF 110.26
    toluene 54.0
    isobutanol 14.11
    1,4-dioxane 142.31
    methyl acetate 149.34
    THF 228.99
    2-butanone 96.49
    n-pentanol 16.27
    sec-butanol 15.97
    n-hexane 5.76
    ethylene glycol 7.35
    NMP 265.88
    cyclohexane 16.11
    DMSO 119.73
    n-butyl acetate 95.53
    n-octanol 14.77
    chloroform 678.22
    n-propyl acetate 90.53
    acetic acid 141.7
    dichloromethane 723.41
    cyclohexanone 188.21
    propylene glycol 5.96
    isopropyl acetate 143.46
    DMAc 213.1
    2-ethoxyethanol 51.32
    isopentanol 19.5
    n-heptane 6.85
    ethyl formate 80.22
    1,2-dichloroethane 340.48
    n-hexanol 19.77
    2-methoxyethanol 51.49
    isobutyl acetate 58.92
    tetrachloromethane 158.87
    n-pentyl acetate 76.73
    transcutol 85.71
    n-heptanol 18.14
    ethylbenzene 31.1
    MIBK 69.74
    2-propoxyethanol 61.23
    tert-butanol 25.29
    MTBE 53.7
    2-butoxyethanol 49.45
    propionic acid 72.54
    o-xylene 50.53
    formic acid 42.82
    diethyl ether 67.89
    m-xylene 44.53
    p-xylene 43.4
    chlorobenzene 132.31
    dimethyl carbonate 175.26
    n-octane 3.73
    formamide 71.64
    cyclopentanone 237.15
    2-pentanone 95.07
    anisole 59.56
    cyclopentyl methyl ether 129.49
    gamma-butyrolactone 367.38
    1-methoxy-2-propanol 47.49
    pyridine 134.94
    3-pentanone 118.37
    furfural 257.2
    n-dodecane 2.59
    diethylene glycol 47.2
    diisopropyl ether 34.31
    tert-amyl alcohol 29.28
    acetylacetone 238.8
    n-hexadecane 3.13
    acetophenone 91.25
    methyl propionate 166.18
    isopentyl acetate 85.9
    trichloroethylene 787.47
    n-nonanol 16.69
    cyclohexanol 42.64
    benzyl alcohol 44.48
    2-ethylhexanol 23.44
    isooctanol 19.14
    dipropyl ether 41.31
    1,2-dichlorobenzene 179.32
    ethyl lactate 47.88
    propylene carbonate 226.68
    n-methylformamide 58.7
    2-pentanol 17.69
    n-pentane 5.73
    1-propoxy-2-propanol 47.31
    1-methoxy-2-propyl acetate 136.18
    2-(2-methoxypropoxy) propanol 48.14
    mesitylene 30.98
    ε-caprolactone 207.14
    p-cymene 29.58
    epichlorohydrin 389.61
    1,1,1-trichloroethane 436.29
    2-aminoethanol 9.8
    morpholine-4-carbaldehyde 205.85
    sulfolane 382.71
    2,2,4-trimethylpentane 7.03
    2-methyltetrahydrofuran 149.49
    n-hexyl acetate 67.96
    isooctane 3.8
    2-(2-butoxyethoxy)ethanol 47.75
    sec-butyl acetate 75.93
    tert-butyl acetate 136.12
    decalin 10.08
    glycerin 18.24
    diglyme 135.16
    acrylic acid 92.46
    isopropyl myristate 27.76
    n-butyric acid 98.8
    acetyl acetate 322.76
    di(2-ethylhexyl) phthalate 34.12
    ethyl propionate 109.74
    nitromethane 381.37
    1,2-diethoxyethane 65.52
    benzonitrile 69.9
    trioctyl phosphate 24.56
    1-bromopropane 109.46
    gamma-valerolactone 271.0
    n-decanol 12.36
    triethyl phosphate 73.85
    4-methyl-2-pentanol 16.76
    propionitrile 58.37
    vinylene carbonate 222.99
    1,1,2-trichlorotrifluoroethane 292.98
    DMS 136.48
    cumene 23.16
    2-octanol 14.12
    2-hexanone 61.42
    octyl acetate 36.45
    limonene 38.85
    1,2-dimethoxyethane 94.53
    ethyl orthosilicate 63.67
    tributyl phosphate 31.72
    diacetone alcohol 86.44
    N,N-dimethylaniline 46.73
    acrylonitrile 87.98
    aniline 58.07
    1,3-propanediol 20.29
    bromobenzene 171.45
    dibromomethane 387.77
    1,1,2,2-tetrachloroethane 511.1
    2-methyl-cyclohexyl acetate 82.23
    tetrabutyl urea 38.45
    diisobutyl methanol 18.23
    2-phenylethanol 51.49
    styrene 35.95
    dioctyl adipate 49.56
    dimethyl sulfate 297.04
    ethyl butyrate 90.59
    methyl lactate 72.29
    butyl lactate 45.36
    diethyl carbonate 83.84
    propanediol butyl ether 24.55
    triethyl orthoformate 73.05
    p-tert-butyltoluene 27.59
    methyl 4-tert-butylbenzoate 95.19
    morpholine 118.41
    tert-butylamine 16.66
    n-dodecanol 9.42
    dimethoxymethane 122.08
    ethylene carbonate 188.76
    cyrene 90.14
    2-ethoxyethyl acetate 117.49
    2-ethylhexyl acetate 78.98
    1,2,4-trichlorobenzene 209.02
    4-methylpyridine 116.21
    dibutyl ether 26.69
    2,6-dimethyl-4-heptanol 18.23
    DEF 149.18
    dimethyl isosorbide 131.99
    tetrachloroethylene 398.01
    eugenol 63.72
    triacetin 114.46
    span 80 36.56
    1,4-butanediol 11.56
    1,1-dichloroethane 251.04
    2-methyl-1-pentanol 22.01
    methyl formate 79.84
    2-methyl-1-butanol 19.28
    n-decane 4.75
    butyronitrile 43.54
    3,7-dimethyl-1-octanol 17.99
    1-chlorooctane 21.16
    1-chlorotetradecane 8.55
    n-nonane 4.16
    undecane 3.31
    tert-butylcyclohexane 7.35
    cyclooctane 8.11
    cyclopentanol 47.46
    tetrahydropyran 98.89
    tert-amyl methyl ether 57.91
    2,5,8-trioxanonane 84.34
    1-hexene 14.59
    2-isopropoxyethanol 46.93
    2,2,2-trifluoroethanol 158.32
    methyl butyrate 109.35

    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