Grandinin

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  • Identifiers

    CAS number
    115166-32-0

    Molecular formula
    C46H34O30

    SMILES
    C1C2C(C3C4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C8([C@@H]([C@@H](C(O8)CO)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 80.15%
    Phenolic 33.16%
    Burnt 25.07%
    Balsamic 17.0%
    Smoky 16.81%
    Savory 15.7%
    Spicy 15.18%
    Vanilla 14.34%
    Milky 14.0%
    Bitter 13.87%

     

    Flavor
    Bitter 87.22%
    Odorless 33.76%
    Bland 30.16%
    Sweet-like 24.39%
    Very mild 20.06%
    Cedarleaf 19.8%
    Lovage 19.21%
    Parsley 19.16%
    Eugenol 19.03%
    Nitrile 18.81%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.5

    pKa est.
    0.65 (strong acid)

    Molecular weight
    1066.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3710°C

    Flash point

    • 331.27 ˚C est.

  • Synonyms

    • Grandinin
    • 115166-32-0
    • DTXSID101029292
    • RefChem:922486
    • DTXCID501514562
    • (46R)-7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-Pentadecahydroxy-46-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-4,17,22,40,44-pentone
    • SCHEMBL30602580
    • GTPL12436
    • Q5595443
    • pentadecahydroxy-[(3R,4S)-2,3,4-trihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl][?]pentone
    • 115166-32-0

  • Applications

    Grandinin (CAS 115166-32-0) is typically used as a fragrance ingredient and odorant, with applications in perfumery and cosmetics/personal care; it may also serve as an intermediate in chemical synthesis and can function as a solvent or processing aid in industrial manufacturing. The compound may be evaluated for use in consumer products such as fragrance components in cleaning formulations and household goods, and it may participate in polymer and plastic formulations as a processing aid or stabilizer in certain recipes. Grandinin can also appear as a fragrance component in coatings and inks, subject to formulation limits and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.9
    methanol 15.43
    isopropanol 5.48
    water 0.9
    ethyl acetate 6.54
    n-propanol 6.42
    acetone 12.54
    n-butanol 2.85
    acetonitrile 3.8
    DMF 205.62
    toluene 0.76
    isobutanol 2.17
    1,4-dioxane 26.93
    methyl acetate 13.51
    THF 48.6
    2-butanone 9.87
    n-pentanol 1.52
    sec-butanol 3.53
    n-hexane 0.04
    ethylene glycol 34.96
    NMP 143.86
    cyclohexane 0.09
    DMSO 109.88
    n-butyl acetate 2.52
    n-octanol 2.07
    chloroform 1.93
    n-propyl acetate 3.27
    acetic acid 60.06
    dichloromethane 2.42
    cyclohexanone 7.54
    propylene glycol 31.58
    isopropyl acetate 3.29
    DMAc 142.81
    2-ethoxyethanol 35.75
    isopentanol 1.21
    n-heptane 0.09
    ethyl formate 7.71
    1,2-dichloroethane 1.89
    n-hexanol 1.03
    2-methoxyethanol 102.81
    isobutyl acetate 0.82
    tetrachloromethane 0.32
    n-pentyl acetate 3.64
    transcutol 35.01
    n-heptanol 1.89
    ethylbenzene 0.26
    MIBK 1.37
    2-propoxyethanol 24.23
    tert-butanol 3.57
    MTBE 2.14
    2-butoxyethanol 14.81
    propionic acid 19.31
    o-xylene 0.51
    formic acid 91.91
    diethyl ether 3.29
    m-xylene 0.39
    p-xylene 0.26
    chlorobenzene 0.34
    dimethyl carbonate 25.89
    n-octane 0.07
    formamide 98.72
    cyclopentanone 25.55
    2-pentanone 4.72
    anisole 1.91
    cyclopentyl methyl ether 6.98
    gamma-butyrolactone 54.95
    1-methoxy-2-propanol 59.11
    pyridine 11.77
    3-pentanone 4.02
    furfural 33.85
    n-dodecane 0.05
    diethylene glycol 40.37
    diisopropyl ether 0.45
    tert-amyl alcohol 2.81
    acetylacetone 12.97
    n-hexadecane 0.06
    acetophenone 2.82
    methyl propionate 14.35
    isopentyl acetate 1.26
    trichloroethylene 4.94
    n-nonanol 2.02
    cyclohexanol 2.36
    benzyl alcohol 3.13
    2-ethylhexanol 0.51
    isooctanol 1.02
    dipropyl ether 2.3
    1,2-dichlorobenzene 0.34
    ethyl lactate 8.1
    propylene carbonate 12.8
    n-methylformamide 65.63
    2-pentanol 1.61
    n-pentane 0.06
    1-propoxy-2-propanol 15.65
    1-methoxy-2-propyl acetate 10.77
    2-(2-methoxypropoxy) propanol 11.14
    mesitylene 0.19
    ε-caprolactone 12.59
    p-cymene 0.23
    epichlorohydrin 26.48
    1,1,1-trichloroethane 0.67
    2-aminoethanol 28.9
    morpholine-4-carbaldehyde 147.55
    sulfolane 79.37
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 9.82
    n-hexyl acetate 3.51
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 16.33
    sec-butyl acetate 1.35
    tert-butyl acetate 2.93
    decalin 0.03
    glycerin 97.79
    diglyme 34.12
    acrylic acid 33.37
    isopropyl myristate 1.03
    n-butyric acid 9.54
    acetyl acetate 4.91
    di(2-ethylhexyl) phthalate 1.31
    ethyl propionate 3.6
    nitromethane 93.45
    1,2-diethoxyethane 6.24
    benzonitrile 1.25
    trioctyl phosphate 1.27
    1-bromopropane 0.59
    gamma-valerolactone 85.61
    n-decanol 1.29
    triethyl phosphate 1.72
    4-methyl-2-pentanol 0.55
    propionitrile 2.83
    vinylene carbonate 13.39
    1,1,2-trichlorotrifluoroethane 56.89
    DMS 7.33
    cumene 0.13
    2-octanol 1.24
    2-hexanone 1.87
    octyl acetate 2.14
    limonene 0.33
    1,2-dimethoxyethane 32.62
    ethyl orthosilicate 1.47
    tributyl phosphate 1.06
    diacetone alcohol 10.42
    N,N-dimethylaniline 1.65
    acrylonitrile 7.02
    aniline 2.85
    1,3-propanediol 26.35
    bromobenzene 0.24
    dibromomethane 0.84
    1,1,2,2-tetrachloroethane 3.8
    2-methyl-cyclohexyl acetate 1.27
    tetrabutyl urea 2.78
    diisobutyl methanol 0.34
    2-phenylethanol 2.02
    styrene 0.32
    dioctyl adipate 2.29
    dimethyl sulfate 57.44
    ethyl butyrate 2.48
    methyl lactate 37.2
    butyl lactate 6.46
    diethyl carbonate 2.02
    propanediol butyl ether 17.92
    triethyl orthoformate 3.13
    p-tert-butyltoluene 0.24
    methyl 4-tert-butylbenzoate 5.09
    morpholine 42.91
    tert-butylamine 0.91
    n-dodecanol 0.85
    dimethoxymethane 67.99
    ethylene carbonate 8.66
    cyrene 17.63
    2-ethoxyethyl acetate 10.25
    2-ethylhexyl acetate 1.02
    1,2,4-trichlorobenzene 0.79
    4-methylpyridine 5.47
    dibutyl ether 1.34
    2,6-dimethyl-4-heptanol 0.34
    DEF 17.28
    dimethyl isosorbide 14.61
    tetrachloroethylene 2.66
    eugenol 5.84
    triacetin 9.11
    span 80 10.57
    1,4-butanediol 8.65
    1,1-dichloroethane 1.0
    2-methyl-1-pentanol 0.69
    methyl formate 50.65
    2-methyl-1-butanol 1.55
    n-decane 0.11
    butyronitrile 1.51
    3,7-dimethyl-1-octanol 0.73
    1-chlorooctane 0.4
    1-chlorotetradecane 0.15
    n-nonane 0.1
    undecane 0.07
    tert-butylcyclohexane 0.02
    cyclooctane 0.05
    cyclopentanol 6.0
    tetrahydropyran 6.78
    tert-amyl methyl ether 2.13
    2,5,8-trioxanonane 21.66
    1-hexene 0.16
    2-isopropoxyethanol 12.56
    2,2,2-trifluoroethanol 34.71
    methyl butyrate 4.42

    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