Oxyisocyclointegrin

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  • Identifiers

    CAS number
    60791-47-1

    Molecular formula
    C21H20O7

    SMILES
    CC(C)(C1CC2=C(C3=C(O1)C=C(C=C3)O)OC4=CC(=CC(=C4C2=O)O)OC)O

    Safety labels

  • Odor profile

    Fragrance
    Phenolic 46.7%
    Sweet 42.32%
    Odorless 36.62%
    Vanilla 33.53%
    Powdery 27.06%
    Balsamic 25.99%
    Spicy 25.69%
    Creamy 25.53%
    Animal 24.39%
    Woody 24.01%

     

    Flavor
    Bitter 90.62%
    Bland 23.18%
    Odorless 21.18%
    Cedarleaf 20.43%
    Parsley 20.14%
    Sweet-like 19.93%
    Lovage 19.39%
    Ripe apricot 18.87%
    Red fruit 18.82%
    Ethyl benzoate 18.48%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    9.33 (weak base)

    Molecular weight
    384.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1118°C

    Melting point expt.

    • 251 - 252 °C

    Flash point

    • 262.8 ˚C est.

  • Synonyms

    • Oxyisocyclointegrin
    • CHEMBL5200891
    • CHEBI:175892
    • DTXSID301108404
    • LMPK12111540
    • 6,7-Dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-8H-[1]benzopyrano[3,2-D][1]benzoxepin-8-one
    • 60791-47-1
    • 3,9-dihydroxy-6-(2-hydroxypropan-2-yl)-11-methoxy-6,7-dihydrochromeno[3,2-d][1]benzoxepin-8-one
    • 8H-[1]Benzopyrano[3,2-d][1]benzoxepin-8-one, 6,7-dihydro-3,9-dihydroxy-6-(1-hydroxy-1-methylethyl)-11-methoxy-
    • 60791-47-1

  • Applications

    Oxyisocyclointegrin (CAS 60791-47-1) is typically described as an organic synthesis intermediate and may be used as a solvent or co-solvent in specialty formulations; in the plastics and polymer industry, it can function as a processing aid or additive to improve flow and compatibility; in coatings and inks formulations, it can serve as a solvent component to adjust performance and evaporation characteristics; in cosmetics and personal care, it can be considered a fragrance ingredient; in cleaning products, it may be used as a solvent or solvent carrier for active ingredients.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.42
    methanol 44.54
    isopropanol 12.03
    water 0.31
    ethyl acetate 18.67
    n-propanol 17.23
    acetone 58.16
    n-butanol 10.26
    acetonitrile 24.74
    DMF 430.43
    toluene 0.96
    isobutanol 10.32
    1,4-dioxane 49.43
    methyl acetate 33.55
    THF 138.78
    2-butanone 37.5
    n-pentanol 8.99
    sec-butanol 9.05
    n-hexane 0.06
    ethylene glycol 67.6
    NMP 270.44
    cyclohexane 0.14
    DMSO 889.76
    n-butyl acetate 15.24
    n-octanol 4.25
    chloroform 17.51
    n-propyl acetate 20.69
    acetic acid 173.09
    dichloromethane 17.51
    cyclohexanone 53.18
    propylene glycol 71.03
    isopropyl acetate 12.22
    DMAc 403.55
    2-ethoxyethanol 90.6
    isopentanol 8.66
    n-heptane 0.1
    ethyl formate 31.0
    1,2-dichloroethane 13.42
    n-hexanol 4.52
    2-methoxyethanol 193.51
    isobutyl acetate 12.57
    tetrachloromethane 1.36
    n-pentyl acetate 11.99
    transcutol 171.38
    n-heptanol 5.27
    ethylbenzene 0.84
    MIBK 12.57
    2-propoxyethanol 84.26
    tert-butanol 11.77
    MTBE 4.09
    2-butoxyethanol 39.81
    propionic acid 54.16
    o-xylene 1.08
    formic acid 169.9
    diethyl ether 4.25
    m-xylene 0.89
    p-xylene 1.59
    chlorobenzene 2.89
    dimethyl carbonate 59.79
    n-octane 0.06
    formamide 203.66
    cyclopentanone 120.45
    2-pentanone 20.43
    anisole 8.57
    cyclopentyl methyl ether 14.26
    gamma-butyrolactone 179.18
    1-methoxy-2-propanol 123.56
    pyridine 27.8
    3-pentanone 14.39
    furfural 125.89
    n-dodecane 0.12
    diethylene glycol 139.14
    diisopropyl ether 1.03
    tert-amyl alcohol 9.37
    acetylacetone 49.5
    n-hexadecane 0.14
    acetophenone 20.54
    methyl propionate 38.11
    isopentyl acetate 14.07
    trichloroethylene 39.68
    n-nonanol 4.62
    cyclohexanol 8.91
    benzyl alcohol 18.09
    2-ethylhexanol 3.45
    isooctanol 4.75
    dipropyl ether 4.94
    1,2-dichlorobenzene 4.15
    ethyl lactate 41.96
    propylene carbonate 68.95
    n-methylformamide 169.1
    2-pentanol 4.38
    n-pentane 0.05
    1-propoxy-2-propanol 49.75
    1-methoxy-2-propyl acetate 43.19
    2-(2-methoxypropoxy) propanol 50.74
    mesitylene 0.61
    ε-caprolactone 58.51
    p-cymene 1.29
    epichlorohydrin 126.9
    1,1,1-trichloroethane 7.21
    2-aminoethanol 60.72
    morpholine-4-carbaldehyde 257.72
    sulfolane 308.63
    2,2,4-trimethylpentane 0.08
    2-methyltetrahydrofuran 26.09
    n-hexyl acetate 12.79
    isooctane 0.05
    2-(2-butoxyethoxy)ethanol 62.9
    sec-butyl acetate 10.5
    tert-butyl acetate 13.23
    decalin 0.14
    glycerin 195.24
    diglyme 111.31
    acrylic acid 82.47
    isopropyl myristate 5.76
    n-butyric acid 41.63
    acetyl acetate 20.5
    di(2-ethylhexyl) phthalate 12.59
    ethyl propionate 17.48
    nitromethane 311.97
    1,2-diethoxyethane 20.41
    benzonitrile 15.21
    trioctyl phosphate 9.13
    1-bromopropane 2.6
    gamma-valerolactone 239.31
    n-decanol 3.52
    triethyl phosphate 13.81
    4-methyl-2-pentanol 3.24
    propionitrile 16.3
    vinylene carbonate 67.95
    1,1,2-trichlorotrifluoroethane 201.68
    DMS 30.87
    cumene 0.8
    2-octanol 2.85
    2-hexanone 18.15
    octyl acetate 8.9
    limonene 1.68
    1,2-dimethoxyethane 105.22
    ethyl orthosilicate 10.45
    tributyl phosphate 11.25
    diacetone alcohol 45.12
    N,N-dimethylaniline 7.09
    acrylonitrile 37.1
    aniline 7.24
    1,3-propanediol 66.52
    bromobenzene 2.07
    dibromomethane 6.25
    1,1,2,2-tetrachloroethane 33.51
    2-methyl-cyclohexyl acetate 14.93
    tetrabutyl urea 17.4
    diisobutyl methanol 2.56
    2-phenylethanol 13.74
    styrene 1.12
    dioctyl adipate 15.54
    dimethyl sulfate 142.06
    ethyl butyrate 13.73
    methyl lactate 104.57
    butyl lactate 26.67
    diethyl carbonate 13.24
    propanediol butyl ether 48.96
    triethyl orthoformate 14.1
    p-tert-butyltoluene 1.15
    methyl 4-tert-butylbenzoate 24.12
    morpholine 84.31
    tert-butylamine 2.44
    n-dodecanol 2.68
    dimethoxymethane 129.63
    ethylene carbonate 52.63
    cyrene 80.16
    2-ethoxyethyl acetate 29.31
    2-ethylhexyl acetate 9.93
    1,2,4-trichlorobenzene 8.84
    4-methylpyridine 19.66
    dibutyl ether 3.62
    2,6-dimethyl-4-heptanol 2.56
    DEF 50.97
    dimethyl isosorbide 81.69
    tetrachloroethylene 16.12
    eugenol 32.5
    triacetin 36.47
    span 80 33.51
    1,4-butanediol 29.84
    1,1-dichloroethane 7.3
    2-methyl-1-pentanol 7.51
    methyl formate 142.09
    2-methyl-1-butanol 8.67
    n-decane 0.17
    butyronitrile 11.14
    3,7-dimethyl-1-octanol 4.36
    1-chlorooctane 1.01
    1-chlorotetradecane 0.56
    n-nonane 0.12
    undecane 0.14
    tert-butylcyclohexane 0.11
    cyclooctane 0.05
    cyclopentanol 19.03
    tetrahydropyran 15.31
    tert-amyl methyl ether 4.31
    2,5,8-trioxanonane 86.92
    1-hexene 0.41
    2-isopropoxyethanol 45.55
    2,2,2-trifluoroethanol 74.58
    methyl butyrate 27.5

    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