Isostrictinin

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  • Identifiers

    CAS number
    84316-77-8

    Molecular formula
    C27H22O18

    SMILES
    C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 83.57%
    Phenolic 30.87%
    Burnt 22.89%
    Balsamic 17.38%
    Savory 16.5%
    Smoky 15.77%
    Milky 14.99%
    Vanilla 14.68%
    Bitter 13.91%
    Spicy 13.32%

     

    Flavor
    Bitter 85.35%
    Odorless 37.3%
    Bland 32.85%
    Sweet-like 24.95%
    Very mild 22.06%
    Cedarleaf 19.93%
    Eugenol 19.55%
    Parsley 19.52%
    Lovage 19.45%
    Nitrile 19.12%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.6

    pKa est.
    6.17 (neutral)

    Molecular weight
    634.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    5556°C

    Flash point

    • 361.29 ˚C est.

  • Synonyms

    • Isostrictinin
    • [(10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-11-yl] 3,4,5-trihydroxybenzoate
    • ((10R,11S,13R,14R,15S)-3,4,5,14,20,21,22-heptahydroxy-13-(hydroxymethyl)-8,17-dioxo-9,12,16-trioxatetracyclo(16.4.0.02,7.010,15)docosa-1(22),2,4,6,18,20-hexaen-11-yl) 3,4,5-trihydroxybenzoate
    • RefChem:150003
    • 84316-77-8
    • 87392-62-9
    • Sanguiin H-4
    • SCHEMBL30292798
    • 87392-62-9

  • Applications

    Isostrictinin, CAS 84316-77-8, is used as an intermediate in chemical and pharmaceutical synthesis; it may be used as a solvent or co-solvent in various formulation systems; it can function as a stabilizer or processing aid in plastics, coatings, and inks; it may serve as a chelating agent in metal finishing and cleaning processes; and it is evaluated for fragrance/odorant applications in perfumery, with potential as an additive in plastics and adhesives, depending on safety considerations and local regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.78
    methanol 13.12
    isopropanol 9.52
    water 0.95
    ethyl acetate 10.25
    n-propanol 9.41
    acetone 26.88
    n-butanol 3.85
    acetonitrile 6.38
    DMF 176.41
    toluene 1.04
    isobutanol 3.16
    1,4-dioxane 44.49
    methyl acetate 21.26
    THF 86.77
    2-butanone 16.77
    n-pentanol 2.16
    sec-butanol 6.02
    n-hexane 0.05
    ethylene glycol 41.07
    NMP 130.05
    cyclohexane 0.15
    DMSO 183.15
    n-butyl acetate 2.62
    n-octanol 3.05
    chloroform 1.47
    n-propyl acetate 4.13
    acetic acid 95.8
    dichloromethane 1.95
    cyclohexanone 10.55
    propylene glycol 41.25
    isopropyl acetate 4.97
    DMAc 157.98
    2-ethoxyethanol 52.86
    isopentanol 1.63
    n-heptane 0.14
    ethyl formate 8.9
    1,2-dichloroethane 1.99
    n-hexanol 1.25
    2-methoxyethanol 128.49
    isobutyl acetate 0.95
    tetrachloromethane 0.25
    n-pentyl acetate 3.98
    transcutol 48.6
    n-heptanol 2.53
    ethylbenzene 0.28
    MIBK 1.98
    2-propoxyethanol 26.77
    tert-butanol 6.5
    MTBE 4.0
    2-butoxyethanol 17.26
    propionic acid 26.87
    o-xylene 0.62
    formic acid 84.85
    diethyl ether 5.58
    m-xylene 0.44
    p-xylene 0.29
    chlorobenzene 0.36
    dimethyl carbonate 24.86
    n-octane 0.12
    formamide 107.1
    cyclopentanone 34.49
    2-pentanone 7.44
    anisole 2.32
    cyclopentyl methyl ether 10.06
    gamma-butyrolactone 67.67
    1-methoxy-2-propanol 74.72
    pyridine 16.49
    3-pentanone 5.84
    furfural 32.43
    n-dodecane 0.09
    diethylene glycol 42.5
    diisopropyl ether 0.75
    tert-amyl alcohol 4.75
    acetylacetone 20.08
    n-hexadecane 0.11
    acetophenone 2.88
    methyl propionate 17.97
    isopentyl acetate 1.32
    trichloroethylene 4.08
    n-nonanol 2.96
    cyclohexanol 3.35
    benzyl alcohol 3.39
    2-ethylhexanol 0.59
    isooctanol 1.37
    dipropyl ether 3.27
    1,2-dichlorobenzene 0.25
    ethyl lactate 7.44
    propylene carbonate 12.57
    n-methylformamide 63.2
    2-pentanol 2.34
    n-pentane 0.1
    1-propoxy-2-propanol 17.21
    1-methoxy-2-propyl acetate 10.1
    2-(2-methoxypropoxy) propanol 11.95
    mesitylene 0.21
    ε-caprolactone 16.08
    p-cymene 0.23
    epichlorohydrin 32.03
    1,1,1-trichloroethane 0.7
    2-aminoethanol 37.77
    morpholine-4-carbaldehyde 140.2
    sulfolane 87.01
    2,2,4-trimethylpentane 0.04
    2-methyltetrahydrofuran 18.12
    n-hexyl acetate 4.27
    isooctane 0.02
    2-(2-butoxyethoxy)ethanol 20.99
    sec-butyl acetate 1.75
    tert-butyl acetate 4.27
    decalin 0.03
    glycerin 102.14
    diglyme 40.98
    acrylic acid 39.93
    isopropyl myristate 1.4
    n-butyric acid 11.65
    acetyl acetate 6.69
    di(2-ethylhexyl) phthalate 1.37
    ethyl propionate 4.33
    nitromethane 141.64
    1,2-diethoxyethane 9.17
    benzonitrile 1.33
    trioctyl phosphate 1.48
    1-bromopropane 0.72
    gamma-valerolactone 102.61
    n-decanol 1.99
    triethyl phosphate 1.62
    4-methyl-2-pentanol 0.74
    propionitrile 3.61
    vinylene carbonate 11.03
    1,1,2-trichlorotrifluoroethane 49.64
    DMS 6.77
    cumene 0.13
    2-octanol 1.73
    2-hexanone 2.69
    octyl acetate 2.82
    limonene 0.38
    1,2-dimethoxyethane 43.4
    ethyl orthosilicate 1.45
    tributyl phosphate 1.16
    diacetone alcohol 13.84
    N,N-dimethylaniline 1.71
    acrylonitrile 7.59
    aniline 3.86
    1,3-propanediol 35.37
    bromobenzene 0.24
    dibromomethane 0.77
    1,1,2,2-tetrachloroethane 3.3
    2-methyl-cyclohexyl acetate 1.23
    tetrabutyl urea 3.1
    diisobutyl methanol 0.42
    2-phenylethanol 1.98
    styrene 0.36
    dioctyl adipate 2.82
    dimethyl sulfate 47.18
    ethyl butyrate 2.69
    methyl lactate 34.48
    butyl lactate 5.94
    diethyl carbonate 1.92
    propanediol butyl ether 20.87
    triethyl orthoformate 3.15
    p-tert-butyltoluene 0.26
    methyl 4-tert-butylbenzoate 5.12
    morpholine 66.3
    tert-butylamine 1.66
    n-dodecanol 1.33
    dimethoxymethane 74.86
    ethylene carbonate 8.48
    cyrene 15.86
    2-ethoxyethyl acetate 11.13
    2-ethylhexyl acetate 0.99
    1,2,4-trichlorobenzene 0.66
    4-methylpyridine 6.97
    dibutyl ether 2.11
    2,6-dimethyl-4-heptanol 0.42
    DEF 20.0
    dimethyl isosorbide 13.8
    tetrachloroethylene 2.16
    eugenol 5.05
    triacetin 9.17
    span 80 11.54
    1,4-butanediol 10.76
    1,1-dichloroethane 1.18
    2-methyl-1-pentanol 0.92
    methyl formate 48.08
    2-methyl-1-butanol 2.11
    n-decane 0.19
    butyronitrile 2.01
    3,7-dimethyl-1-octanol 0.99
    1-chlorooctane 0.58
    1-chlorotetradecane 0.23
    n-nonane 0.17
    undecane 0.13
    tert-butylcyclohexane 0.02
    cyclooctane 0.07
    cyclopentanol 9.26
    tetrahydropyran 12.37
    tert-amyl methyl ether 3.55
    2,5,8-trioxanonane 26.32
    1-hexene 0.2
    2-isopropoxyethanol 18.38
    2,2,2-trifluoroethanol 38.76
    methyl butyrate 5.07

    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